{"id":60211,"date":"2024-06-17T11:03:09","date_gmt":"2024-06-17T03:03:09","guid":{"rendered":"http:\/\/www.biocloudservice.com\/wordpress\/?p=60211"},"modified":"2024-06-17T11:03:09","modified_gmt":"2024-06-17T03:03:09","slug":"%e8%8d%af%e7%89%a9%e5%88%86%e5%ad%90%e8%ae%be%e8%ae%a1part7%ef%bc%9a%e4%bf%9d%e5%a7%86%e7%ba%a7%e6%95%99%e7%a8%8b%ef%bc%81%e6%9c%80%e8%af%a6%e7%bb%86%e7%9a%84cdocker%e4%bd%bf%e7%94%a8%e8%af%b4-2","status":"publish","type":"post","link":"http:\/\/www.biocloudservice.com\/wordpress\/?p=60211","title":{"rendered":"\u836f\u7269\u5206\u5b50\u8bbe\u8ba1part7\uff1a\u4fdd\u59c6\u7ea7\u6559\u7a0b\uff01\u6700\u8be6\u7ec6\u7684CDOCKER\u4f7f\u7528\u8bf4\u660e"},"content":{"rendered":"


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onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_jpg\/zcicibWZessAysHY49vPGCraibakiaNq6hQgn8C5MfvVLQGxlNZPEia2PajKAzrE2v0O5WiaUDJjgv5bxK2G1ePHyH2g\/640?wx_fmt=jpeg&wxfrom=5&wx_lazy=1&wx_co=1'\" data-w=\"1080\" data-recalc-dims=\"1\" \/><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5c0f\u4f19\u4f34\u4eec\u5927\u5bb6\u597d\u5440~\u5728\u4e4b\u524d\u7684\u5206\u4eab\u4e2d\uff0c\u5c0f\u679c\u7ed9\u5927\u5bb6\u8be6\u7ec6\u5730\u8bb2\u89e3\u4e86\u5206\u5b50\u5bf9\u63a5\u7684\u64cd\u4f5c\u6d41\u7a0b\u4ee5\u53caLibdock\u548cGOLD\u7684\u8be6\u7ec6\u6559\u7a0b\uff0c\u90a3\u4e48\u8fd9\u4e00\u6b21\u5c0f\u679c\u5c31\u7ed9\u5927\u5bb6\u5e26\u6765\u5206\u5b50\u5bf9\u63a5\u4f18\u5316\u2014\u2014CDOCKER\u7684\u8be6\u7ec6\u6559\u7a0b\u5566\uff0c\u5e9f\u8bdd\u4e0d\u591a\u8bf4\uff0c\u8ba9\u6211\u4eec\u76f4\u63a5\u5f00\u59cb\u5427~<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4e3a\u4ec0\u4e48\u9700\u8981CDOCKER\uff1f<\/span><\/strong><\/span><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5728\u524d\u9762\u7684\u5185\u5bb9\u4e2d\uff0c\u5c0f\u679c\u66fe\u7ecf\u7ed9\u5927\u5bb6\u8bb2\u89e3\u8fc7\uff0clibdock\u548cgold\u5c5e\u4e8ehigh-throughput screening\u5206\u680f\uff0c\u800cCDOCKER\u548cIn situ ligand minimization\u5c5e\u4e8edocking optimization\u5206\u680f\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">High-throughput screening\uff08\u9ad8\u901a\u91cf\u7b5b\u9009\uff09\u662f\u4e00\u79cd\u836f\u7269\u53d1\u73b0\u548c\u5316\u5408\u7269\u7b5b\u9009\u7684\u6280\u672f\u548c\u65b9\u6cd5\u3002\u5b83\u901a\u8fc7\u81ea\u52a8\u5316\u548c\u5e76\u884c\u5316\u5904\u7406\u5927\u89c4\u6a21\u5316\u5408\u7269\u5e93\uff0c\u5feb\u901f\u6d4b\u8bd5\u548c\u8bc4\u4f30\u6f5c\u5728\u7684\u836f\u7269\u5206\u5b50\u6216\u5316\u5408\u7269\u96c6\u5408\u4e0e\u7279\u5b9a\u751f\u7269\u76ee\u6807\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u800cDocking optimization\uff08\u5bf9\u63a5\u4f18\u5316\uff09\u662f\u4e00\u79cd\u7528\u4e8e\u5206\u5b50\u5bf9\u63a5\u6a21\u62df\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u65e8\u5728\u9884\u6d4b\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u4e4b\u95f4\u7684\u7ed3\u5408\u65b9\u5f0f\u548c\u4eb2\u548c\u529b\u3002\u901a\u8fc7\u5bf9\u63a5\u4f18\u5316\uff0c\u53ef\u4ee5\u7814\u7a76\u86cb\u767d\u8d28\u548c\u5c0f\u5206\u5b50\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u4ece\u800c\u66f4\u597d\u5730\u7406\u89e3\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u5408\u673a\u5236\u548c\u5f71\u54cd\u56e0\u7d20\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5bf9\u63a5\u4f18\u5316\u7684\u76ee\u6807\u662f\u5bfb\u627e\u6700\u4f73\u7684\u86cb\u767d\u8d28-\u5c0f\u5206\u5b50\u7ed3\u5408\u4f4d\u59ff\uff0c\u5e76\u9884\u6d4b\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u8fd9\u5bf9\u4e8e\u836f\u7269\u8bbe\u8ba1\u548c\u836f\u7269\u53d1\u73b0\u975e\u5e38\u91cd\u8981\uff0c\u56e0\u4e3a\u836f\u7269\u7684\u6d3b\u6027\u901a\u5e38\u4e0e\u5176\u5728\u9776\u70b9\u4e0a\u7684\u7ed3\u5408\u65b9\u5f0f\u548c\u4eb2\u548c\u529b\u5bc6\u5207\u76f8\u5173\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u770b\u5230\u8fd9\u91cc\uff0c\u5c0f\u4f19\u4f34\u4eec\u867d\u7136\u5e94\u8be5\u5b66\u4f1a\u4e86\u8fd9\u4e24\u5927\u4e13\u680f\u5404\u81ea\u7684\u4fa7\u91cd\u548c\u7279\u70b9\uff0c\u4f46\u8fd8\u4e0d\u80fd\u5f88\u76f4\u89c2\u5730\u7406\u89e3\u4e24\u5927\u4e13\u680f\u7684\u533a\u522b\u5728\u54ea\u91cc\uff0c\u73b0\u5728\u5c0f\u679c\u5c31\u7ed9\u5927\u5bb6\u8bf4\u4e00\u8bf4\u5b83\u4eec\u7684\u533a\u522b\uff1a<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"text-indent: 0em;letter-spacing: 0.034em;text-align: justify;\">    1.High-Throughput Screening\uff08\u9ad8\u901a\u91cf\u7b5b\u9009\uff09\uff1aHTS\u5206\u680f\u4e3b\u8981\u5173\u6ce8\u5feb\u901f\u4e14\u9ad8\u901a\u91cf\u5730\u7b5b\u9009\u5927\u91cf\u5316\u5408\u7269\uff0c\u4ee5\u53d1\u73b0\u5177\u6709\u6f5c\u5728\u836f\u7269\u6d3b\u6027\u7684\u5019\u9009\u5206\u5b50\u3002\u8be5\u5206\u680f\u63d0\u4f9b\u4e86\u4e00\u7cfb\u5217\u5de5\u5177\u548c\u65b9\u6cd5\uff0c\u7528\u4e8e\u5904\u7406\u548c\u8bc4\u4f30\u5316\u5408\u7269\u5e93\u3002\u901a\u8fc7\u9ad8\u6548\u7684\u8ba1\u7b97\u548c\u7b5b\u9009\u6d41\u7a0b\uff0cHTS\u53ef\u5e2e\u52a9\u7528\u6237\u8fc5\u901f\u7f29\u5c0f\u5316\u5408\u7269\u8303\u56f4\uff0c\u5e76\u4f18\u5148\u8003\u8651\u5177\u6709\u8f83\u9ad8\u7ed3\u5408\u4eb2\u548c\u529b\u6216\u836f\u6548\u7684\u5316\u5408\u7269\u3002\u5176\u4e2d\u5e38\u7528\u7684\u5de5\u5177\u5305\u62ec\u865a\u62df\u7b5b\u9009\u3001\u5316\u5b66\u6307\u7eb9\u5206\u6790\u7b49\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"text-indent: 0em;letter-spacing: 0.034em;text-align: justify;font-variant-numeric: normal;font-variant-east-asian: normal;font-variant-alternates: normal;font-variant-position: normal;\">     2.Docking Optimization\uff08\u5bf9\u63a5\u4f18\u5316\uff09\uff1aDocking Optimization\u5206\u680f\u7528\u4e8e\u8fdb\u4e00\u6b65\u4f18\u5316\u548c\u6539\u5584\u5206\u5b50\u5bf9\u63a5\u7684\u7ed3\u679c\u3002\u5b83\u4e3b\u8981\u5173\u6ce8\u5982\u4f55\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u548c\u4f4d\u59ff\u6765\u63d0\u9ad8\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u80fd\u548c\u51c6\u786e\u6027\u3002\u8fd9\u4e00\u5206\u680f\u63d0\u4f9b\u4e86\u9488\u5bf9\u5206\u5b50\u5bf9\u63a5\u7684\u591a\u79cd\u5de5\u5177\u548c\u7b97\u6cd5\uff0c\u5982\u57fa\u4e8e\u5f15\u5bfc\u5f0f\u6a21\u62df\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u65b9\u6cd5\uff0c\u4ee5\u53ca\u7ed3\u5408\u4e86\u9057\u4f20\u7b97\u6cd5\u7684\u4f18\u5316\u65b9\u6cd5\u3002\u7528\u6237\u53ef\u4ee5\u4f7f\u7528\u8fd9\u4e9b\u5de5\u5177\u6765\u8fdb\u884c\u7cfb\u7edf\u6027\u7684\u5bf9\u63a5\u4f18\u5316\uff0c\u4ee5\u83b7\u5f97\u66f4\u53ef\u9760\u548c\u51c6\u786e\u7684\u5206\u5b50\u7ed3\u5408\u6a21\u578b\u3002<\/span><span style=\"text-indent: 0em;font-family: mp-quote, -apple-system-font, BlinkMacSystemFont, "Helvetica Neue", "PingFang SC", "Hiragino Sans GB", "Microsoft YaHei UI", "Microsoft YaHei", Arial, sans-serif;letter-spacing: 0.034em;text-align: justify;\">    <\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: 0em;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><o:page><\/o:page><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u56e0\u6b64\uff0cHTS\u5206\u680f\u4e3b\u8981\u7528\u4e8e\u5feb\u901f\u7b5b\u9009\u548c\u521d\u6b65\u8bc4\u4f30\u5927\u91cf\u5316\u5408\u7269\uff0c\u627e\u5230\u5177\u6709\u6f5c\u5728\u6d3b\u6027\u7684\u5019\u9009\u5206\u5b50\uff1b\u800cDocking Optimization\u5206\u680f\u5219\u4e13\u6ce8\u4e8e\u5bf9\u521d\u59cb\u5bf9\u63a5\u7ed3\u679c\u8fdb\u884c\u8fdb\u4e00\u6b65\u4f18\u5316\uff0c\u4ee5\u63d0\u9ad8\u5bf9\u63a5\u7cbe\u5ea6\u548c\u53ef\u9760\u6027\u3002\u4e24\u4e2a\u5206\u680f\u5728\u836f\u7269\u53d1\u73b0\u8fc7\u7a0b\u4e2d\u626e\u6f14\u4e0d\u540c\u7684\u89d2\u8272\uff0c\u5e2e\u52a9\u7528\u6237\u8fdb\u884c\u4e0d\u540c\u5c42\u6b21\u548c\u76ee\u6807\u7684\u5de5\u4f5c\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4ece\u6211\u4eec\u4f7f\u7528\u8005\u7684\u89d2\u5ea6\u6765\u8bf4\uff0c\u5927\u5bb6\u53ef\u4ee5\u7406\u89e3\u4e3a\u9700\u8981\u5148\u8fdb\u884cHTS\u5206\u680f\u7684\u64cd\u4f5c\uff0c\u7136\u540e\u5728\u4f7f\u7528Docking Optimization\u5206\u680f\u8fdb\u884c\u4f18\u5316\uff0c\u8fd9\u4e48\u8bf4\u5b8c\u5c0f\u4f19\u4f34\u4eec\u80af\u5b9a\u53ef\u4ee5\u7406\u89e3\u900f\u5f7b\u5e76\u4e14\u878d\u6c47\u8d2f\u901a\u5566\u3002\u8fd9\u4e5f\u662f\u4e3a\u4ec0\u4e48\u5c0f\u679c\u5148\u7ed9\u5927\u5bb6\u8be6\u7ec6\u5206\u4eab\u4e86Libdock\u548cGOLD\u7136\u540e\u5206\u4eabCDOCKER\u7684\u539f\u56e0\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u806a\u660e\u7684\u5c0f\u4f19\u4f34\u4e00\u5b9a\u8fd8\u6709\u7591\u95ee\uff0cDocking Optimization\u5206\u680f\u4e0b\u7684In situ ligand minimization\u548cCDOCKER\u6709\u4ec0\u4e48\u533a\u522b\u5462\uff1f<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u65b9\u6cd5\u539f\u7406\uff1aIn situ ligand minimization\u662f\u901a\u8fc7\u5e94\u7528\u80fd\u91cf\u6700\u5c0f\u5316\u7b97\u6cd5\u5bf9\u5355\u4e2a\u914d\u4f53\u8fdb\u884c\u4f18\u5316\uff0c\u8c03\u6574\u5176\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u6539\u5584\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u6027\u80fd\u3002CDOCKER\u5219\u4f7f\u7528\u5f15\u5bfc\u5f0f\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u6a21\u62df\u914d\u4f53\u7684\u52a8\u529b\u5b66\u884c\u4e3a\uff0c\u901a\u8fc7\u641c\u7d22\u4f4d\u6784\u8c61\u5e76\u8003\u8651\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u59ff\u548c\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u4f18\u5316\u7b56\u7565\uff1aIn situ ligand minimization\u4e3b\u8981\u5173\u6ce8\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\u7684\u4f18\u5316\uff0c\u901a\u8fc7\u80fd\u91cf\u6700\u5c0f\u5316\u7b97\u6cd5\u5bfb\u627e\u66f4\u4f4e\u80fd\u91cf\u72b6\u6001\u7684\u6784\u8c61\u3002CDOCKER\u5219\u7efc\u5408\u8003\u8651\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3001\u80fd\u91cf\u548c\u52a8\u529b\u5b66\u884c\u4e3a\u8fdb\u884c\u4f18\u5316\uff0c\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u548c\u9057\u4f20\u7b97\u6cd5\u6765\u641c\u7d22\u914d\u4f53\u7684\u66f4\u4f18\u4f4d\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u8003\u8651\u56e0\u7d20\uff1aIn situ ligand minimization\u4e3b\u8981\u5173\u6ce8\u914d\u4f53\u7684\u9759\u6001\u6027\u8d28\uff0c\u5982\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u4ee5\u6539\u5584\u9759\u6001\u7ed3\u5408\u6027\u80fd\u3002CDOCKER\u66f4\u5173\u6ce8\u914d\u4f53\u7684\u52a8\u6001\u6027\u8d28\uff0c\u901a\u8fc7\u6a21\u62df\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u6784\u8c61\uff0c\u8003\u8651\u914d\u4f53\u5728\u7ed3\u5408\u4f4d\u70b9\u5185\u7684\u7075\u6d3b\u6027\u548c\u52a8\u6001\u53d8\u5316\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">\u7efc\u4e0a\u6240\u8ff0\uff0cIn situ ligand minimization\u4e3b\u8981\u901a\u8fc7\u8c03\u6574\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\u8fdb\u884c\u4f18\u5316\uff0c\u800cCDOCKER\u5219\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u65b9\u6cd5\uff0c\u5e76\u7efc\u5408\u8003\u8651\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3001\u80fd\u91cf\u548c\u52a8\u529b\u5b66\u884c\u4e3a\u3002\u4e24\u79cd\u65b9\u6cd5\u5728\u4f18\u5316\u7b56\u7565\u548c\u6240\u8003\u8651\u7684\u56e0\u7d20\u4e0a\u6709\u6240\u4e0d\u540c\uff0c\u5c0f\u4f19\u4f34\u4eec\u53ef\u6839\u636e\u9700\u6c42\u9009\u62e9\u5408\u9002\u7684\u65b9\u6cd5\u8fdb\u884c\u5206\u5b50\u5bf9\u63a5\u7684\u4f18\u5316\u5de5\u4f5c\u3002\u5c0f\u679c\u73b0\u5728\u5c31\u7ed9\u5927\u5bb6\u4e3e\u51e0\u4e2a\u4ed6\u4eec\u9002\u7528\u7684\u4f8b\u5b50\u6765\u66f4\u76f4\u89c2\u5730\u8ba9\u5927\u5bb6\u611f\u53d7\u4e00\u4e0b\uff1a<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">In situ ligand minimization\uff08\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\uff09\u9002\u7528\u4e8e\u4ee5\u4e0b\u60c5\u51b5\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u521d\u59cb\u7ed3\u6784\u4f18\u5316\uff1a\u5f53\u5df2\u6709\u4e00\u4e2a\u521d\u59cb\u7684\u914d\u4f53-\u86cb\u767d\u8d28\u7ed3\u5408\u6a21\u578b\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u8fdb\u4e00\u6b65\u4f18\u5316\u914d\u4f53\u7684\u6784\u8c61\u548c\u80fd\u91cf\uff0c\u6539\u5584\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u914d\u4f53\u4fee\u9970\uff1a\u5f53\u9700\u8981\u5bf9\u5df2\u77e5\u7684\u914d\u4f53\u8fdb\u884c\u4fee\u9970\u4ee5\u83b7\u5f97\u66f4\u597d\u7684\u7ed3\u5408\u6027\u80fd\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u901a\u8fc7\u8c03\u6574\u6784\u8c61\u548c\u80fd\u91cf\u6765\u8bc4\u4f30\u548c\u6539\u5584\u65b0\u7684\u914d\u4f53\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u86cb\u767d\u8d28\u7a81\u53d8\u5206\u6790\uff1a\u5728\u7814\u7a76\u86cb\u767d\u8d28\u7a81\u53d8\u5bf9\u914d\u4f53\u7ed3\u5408\u7684\u5f71\u54cd\u65f6\uff0c\u53ef\u4ee5\u4f7f\u7528\u539f\u4f4d\u914d\u4f53\u6700\u5c0f\u5316\u6765\u6bd4\u8f83\u4e0d\u540c\u7a81\u53d8\u4f53\u7684\u914d\u4f53\u7ed3\u5408\u80fd\u529b\uff0c\u4ece\u800c\u8bc4\u4f30\u7a81\u53d8\u5bf9\u7ed3\u5408\u6027\u80fd\u7684\u5f71\u54cd\u548c\u673a\u5236\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u800cCDOCKER\u9002\u7528\u4e8e\u4ee5\u4e0b\u60c5\u51b5\uff1a<\/span><\/strong><\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u9ad8\u5ea6\u67d4\u6027\u7684\u914d\u4f53\uff1a\u5f53\u914d\u4f53\u5177\u6709\u9ad8\u5ea6\u67d4\u6027\u6027\u8d28\uff0c\u6216\u8005\u5728\u7ed3\u5408\u8fc7\u7a0b\u4e2d\u53ef\u80fd\u53d1\u751f\u663e\u8457\u7684\u6784\u8c61\u53d8\u5316\u65f6\uff0cCDOCKER\u53ef\u4ee5\u66f4\u5168\u9762\u5730\u8003\u8651\u914d\u4f53\u7684\u52a8\u6001\u6027\u8d28\u548c\u7075\u6d3b\u6027\uff0c\u901a\u8fc7\u6a21\u62df\u52a8\u529b\u5b66\u884c\u4e3a\u6765\u4f18\u5316\u914d\u4f53\u7684\u4f4d\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u591a\u4e2a\u914d\u4f53\u5206\u5b50\u5bf9\u63a5\uff1a\u5f53\u9700\u8981\u5bf9\u591a\u4e2a\u914d\u4f53\u5206\u5b50\u8fdb\u884c\u5bf9\u63a5\u4f18\u5316\u65f6\uff0cCDOCKER\u80fd\u591f\u5229\u7528\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u548c\u9057\u4f20\u7b97\u6cd5\u6765\u641c\u7d22\u591a\u4e2a\u914d\u4f53\u7684\u66f4\u4f18\u4f4d\u6784\u8c61\uff0c\u5e76\u8003\u8651\u5b83\u4eec\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\uff1a\u5728\u8fdb\u884c\u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\u65f6\uff0cCDOCKER\u53ef\u4ee5\u7528\u4e8e\u9884\u6d4b\u914d\u4f53\u5728\u6f5c\u5728\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u4f4d\u6784\u8c61\uff0c\u8fdb\u800c\u8bc4\u4f30\u914d\u4f53\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u6027\u80fd\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">CDOCKER\u53c2\u6570<\/span><\/strong><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4ee5\u4e0b\u662fCDOCKER\u7684\u5168\u90e8\u53c2\u6570\uff1a <\/span><\/strong><\/span><span style=\"font-size: 16px;\">  <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014678\" data-ratio=\"1.8138195777351247\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/2_KyuWQdpauXzsZlABqdNXzRGuwMucpw.png?resize=560%2C1015\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYqicRv0ytZYk3UlpEGguyenAlrKyuWQdpauXzsZlABqdNXzRGuwMucpw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"521\" height=\"1015 .75\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><span style=\"font-size: 16px;\">    <\/span><span style=\"font-style: italic;text-indent: 0pt;letter-spacing: 0.034em;font-variant-numeric: normal;font-variant-east-asian: normal;font-variant-alternates: normal;font-variant-position: normal;\">  <o:p> <\/o:p><\/span><span style=\"font-style: italic;text-indent: 0pt;letter-spacing: 0.034em;\">    <\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><o:page><\/o:page><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">CDOCKER\u5b98\u65b9\u6587\u6863<\/span><\/strong><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014679\" data-ratio=\"1.4141145139813582\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/3_vKMtJbycX4fpwiagpafE70ym61CGLg.png?resize=560%2C791\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYib24jLmfD1234nTDc0pD9BCWy8vKMtJbycX4fpwiagpafE70ym61CGLg\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"791 .9199829101562\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">              <o:p> <\/o:p><\/span><span style=\"font-size: 16px;\">    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: center;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014680\" data-ratio=\"1.407702523240372\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/4_IVmRXibT6LMNCz3R4fN6iaa89BT6bQ.png?resize=560%2C788\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYOwwD34okaNG5cmC1RqHv50tljFIVmRXibT6LMNCz3R4fN6iaa89BT6bQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"753\" height=\"788 .3300170898438\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">              <o:p> <\/o:p><\/span><span style=\"font-size: 16px;\">    <\/span><o:page><\/o:page><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Calibri;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">CDOCKER\u53c2\u6570\u5b98\u65b9\u6587\u6863<\/span><\/strong><span style=\"font-family: Calibri;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014681\" data-ratio=\"1.4127829560585885\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/5_I7wGCTf7ogFtlN4pVVbiaIvrSVWDaQ.png?resize=560%2C791\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYuURCTaJq6qu3O9y9jQtcdoJ9SI7wGCTf7ogFtlN4pVVbiaIvrSVWDaQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"791 .1699829101562\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">              <o:p> <\/o:p><\/span><span style=\"font-size: 16px;\">    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" data-imgfileid=\"100014682\" data-ratio=\"1.4157754010695187\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/6_abPBHH08iaQWDdhGB1ibLpzSBwOvqw.png?resize=560%2C792\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYoJxyJGVTicm2RgZ8icKZnBwhAeBCiabPBHH08iaQWDdhGB1ibLpzSBwOvqw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"748\" height=\"792 .8499755859375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">              <o:p> <\/o:p><\/span><span style=\"font-size: 16px;\">    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" data-imgfileid=\"100014687\" data-ratio=\"1.4125500667556743\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/7_nqoKmKrGFIg7jkDTcAnMfYTkTEiaxw.png?resize=560%2C791\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaY2k8TW2ubgkgMBbgujYo0xVGn7nqoKmKrGFIg7jkDTcAnMfYTkTEiaxw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"749\" height=\"791 .0399780273438\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">              <o:p> <\/o:p><\/span><span style=\"font-size: 16px;\">    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014686\" data-ratio=\"0.4340878828229028\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/8_BZVicy2R84xVWicgltZ3zj9e24lOfQ.png?resize=560%2C243\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYe1LeiaRicdWcIEUjCevZ35rLwyGuBZVicy2R84xVWicgltZ3zj9e24lOfQ\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"751\" height=\"243 .08999633789062\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">              <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u53c2\u6570\u89e3\u8bfb\uff1a<\/span><\/strong><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u57fa\u7840\u8bbe\u7f6e<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014685\" data-ratio=\"0.15478615071283094\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/9_KJCFjicFkeePiaeSicHjCC7lDsTcvw.png?resize=560%2C86\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYs3GDjRS5IMxgkicoFuuCJxhjHHaQKJCFjicFkeePiaeSicHjCC7lDsTcvw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"491\" height=\"86 .67999267578125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Input Receptor\uff1a\u9009\u62e9\u53d7\u4f53\uff0c\u4e00\u822c\u8bbe\u7f6e\u4e3a\u86cb\u767d\u540d:\u86cb\u767d\u540d;\uff08\u6ce8\u610f\uff1a\u53d7\u4f53\u4e0d\u5e94\u5305\u542b\u4ea4\u66ff\u6784\u8c61\uff09<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Input Ligands\uff1a\u9009\u62e9\u5bf9\u63a5\u7684\u5c0f\u5206\u5b50\uff0c\u4e00\u822c\u8bbe\u7f6e\u4e3a\u5c0f\u5206\u5b50\u540d:All;\uff08MDL MOL\/SD\u6587\u4ef6\uff09<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Input Site Sphere\uff1a\u53c2\u6570\u4e3a\u5b9a\u4e49\u597d\u7684\u6d3b\u6027\u4f4d\u70b9\u7684\u5750\u6807\uff1b\u5c0f\u4f19\u4f34\u4eec\u53ef\u4ee5\u5728\u524d\u9762\u5b9a\u4e49\u6d3b\u6027\u4f4d\u70b9\u65f6\u67e5\u770b\u6bcf\u4e2a\u4f4d\u70b9\u7684\u5750\u6807\uff0c\u4ece\u800c\u5728\u8fd9\u91cc\u8fdb\u884c\u9009\u62e9\u3002\u8fd9\u4e00\u9879\u4e5f\u53ef\u4ee5\u586b\u5199\u7a7a\u767d\uff0c\u5728\u4e0b\u4e00\u9879Input Site Atoms\u4e2d\u901a\u8fc7\u53d7\u4f53\u539f\u5b50\u7d22\u5f15\u9009\u62e9\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">\u2022\u5982\u679c\u914d\u4f53\u5df2\u7ecf\u653e\u7f6e\u5728\u6d3b\u52a8\u4f4d\u70b9\u4e2d\uff0c\u5219\u4e0d\u9700\u8981\u7403\u4f53\u5b9a\u4e49\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u7403\u4f53\u7684\u5750\u6807\u548c\u534a\u5f84\u5206\u522b\u4ece\u914d\u4f53\u7684\u4e2d\u5fc3\u548c\u65cb\u8f6c\u534a\u5f84\u8ba1\u7b97\u5f97\u51fa\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">\u2022\u7403\u4f53\u7684\u534a\u5f84\u53ef\u80fd\u4f1a\u5f71\u54cd\u5bf9\u63a5\u7ed3\u679c\uff0c\u56e0\u4e3a\u80fd\u91cf\u7f51\u683c\u7684\u4f4d\u7f6e\u4f1a\u53d1\u751f\u53d8\u5316\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u59ff\u6001\u805a\u7c7b<\/span><\/strong><\/span><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014683\" data-ratio=\"0.10685483870967742\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/10_F12bdDmP0xgkVFVX3rMEWCsE44f1Ug.png?resize=560%2C59\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYPGeJJ72JZOUdXG84asKC7SP7F12bdDmP0xgkVFVX3rMEWCsE44f1Ug\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"496\" height=\"59 .840003967285156\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Top Hits\uff1a\u4fdd\u5b58\u7684\u591a\u6837\u5316\u9876\u90e8\u59ff\u6001\u7684\u6570\u91cf\u3002\u591a\u6837\u6027\u53ef\u4ee5\u901a\u8fc7\u59ff\u6001\u805a\u7c7b\u534a\u5f84\u6765\u63a7\u5236\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Pose Cluster Radius\uff1a\u8bbe\u7f6e\u59ff\u6001\u805a\u7c7b\u7684\u534a\u5f84\uff0c\u4ee5\u589e\u52a0\u5bf9\u63a5\u59ff\u6001\u7684\u591a\u6837\u6027\uff08\u4ee5\u00c5\u4e3a\u5355\u4f4d\uff09\u3002\u5982\u679c\u672a\u6307\u5b9a\u503c\uff0c\u5219\u7981\u7528\u805a\u7c7b\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u6784\u8c61\u751f\u6210<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014684\" data-ratio=\"0.2145748987854251\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/11_8CWkLQM0hQURiabnNk08qWCkVEnDag.png?resize=560%2C120\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYDY8guGFtpJ8wSdItfwX8gNz8ib8CWkLQM0hQURiabnNk08qWCkVEnDag\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"494\" height=\"120 .16000366210938\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Random Conformations\uff1a\u4ece\u8d77\u59cb\u914d\u4f53\u7ed3\u6784\u7684\u5e73\u8861\u548c\u6700\u5c0f\u5316\u4e2d\u751f\u6210\u7684\u968f\u673a\u6784\u8c61\u7684\u6570\u91cf\u3002\u5982\u679c\u8bbe\u7f6e\u4e3a0\uff0c\u5219\u4f7f\u7528\u539f\u59cb\u8f93\u5165\u7ed3\u6784\uff0c\u5e76\u4e14\u4e0d\u4f1a\u751f\u6210\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Random Conformations Dynamics Steps\uff1a\u7528\u4e8e\u751f\u6210\u968f\u673a\u8d77\u59cb\u6784\u8c61\u7684\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6b65\u6570\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Random Conformations Dynamics Target Temperature\uff1a\u7528\u4e8e\u751f\u6210\u968f\u673a\u8d77\u59cb\u6784\u8c61\u7684\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u76ee\u6807\u6e29\u5ea6\uff08\u4ee5K\u4e3a\u5355\u4f4d\uff09\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Include Electrostatic Interactions\uff1a\u5728\u968f\u673a\u7ed3\u6784\u751f\u6210\u8fc7\u7a0b\u4e2d\u662f\u5426\u8003\u8651\u9759\u7535\u6548\u5e94\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u65cb\u8f6c\u65b9\u5411<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014688\" data-ratio=\"0.16129032258064516\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/12_iaXwnFMQGKaQGiamSicTiaca047Bpw.png?resize=560%2C90\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYTuZ1TrI6htM1smyXpTRe51iayE5uciaXwnFMQGKaQGiamSicTiaca047Bpw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"496\" height=\"90 .32000732421875\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><span style=\"font-size: 16px;\">    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Orientations to Refine\uff1a\u6839\u636e\u52a8\u529b\u5b66\u63d0\u70bc\u6bcf\u4e2a\u6784\u8c61\u7684\u65cb\u8f6c\u914d\u4f53\u65b9\u5411\u7684\u6570\u76ee\u3002\u5982\u679c\u8bbe\u7f6e\u4e3a0\uff0c\u5219\u4e0d\u6267\u884c\u65cb\u8f6c\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Maximum Bad Orientations\uff1a\u7528\u4e8e\u751f\u6210\u8d77\u59cb\u914d\u4f53\u59ff\u52bf\u7684\u52a8\u529b\u5b66\u6784\u8c61\u6bcf\u4e2a\u6784\u8c61\u8981\u8bc4\u4f30\u7684\u6700\u5927\u914d\u4f53\u65b9\u5411\u6570\u91cf\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Orientation vdW Energy Threshold\uff1a\u5728\u8bc4\u4f30\u4e0d\u540c\u914d\u4f53\u65b9\u5411\u65f6\u7684\u6700\u5927\u8303\u5fb7\u534e\u80fd\u91cf\u9608\u503c\u3002\u8d85\u8fc7\u6b64\u9608\u503c\u7684\u6784\u8c61\u5c06\u88ab\u4e22\u5f03\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u6a21\u62df\u9000\u706b<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014690\" data-ratio=\"0.26464646464646463\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/13_KtYLh43OV7mE4Ufb3PzUD7S7kedqhw.png?resize=560%2C148\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYmRyUoqXUwp0Ofv56vUpCZCqUKtYLh43OV7mE4Ufb3PzUD7S7kedqhw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"495\" height=\"148 .20001220703125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Simulated Annealing\uff1a\u6267\u884c\u6a21\u62df\u9000\u706b\u7cbe\u70bc\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Heating Steps\uff1a\u5728\u6a21\u62df\u9000\u706b\u8fc7\u7a0b\u4e2d\u7684\u52a0\u70ed\u9636\u6bb5\u6b65\u6570\u7684\u6570\u91cf\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Heating Target Temperature\uff1a\u5728\u6a21\u62df\u9000\u706b\u671f\u95f4\u7684\u52a0\u70ed\u9636\u6bb5\u76ee\u6807\u6e29\u5ea6\uff08\u4ee5K\u4e3a\u5355\u4f4d\uff09\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Cooling Steps\uff1a\u5728\u6a21\u62df\u9000\u706b\u8fc7\u7a0b\u4e2d\u7684\u51b7\u5374\u9636\u6bb5\u6b65\u6570\u7684\u6570\u91cf\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">Cooling Target Temperature\uff1a\u5728\u6a21\u62df\u9000\u706b\u8fc7\u7a0b\u4e2d\u7684\u51b7\u5374\u9636\u6bb5\u76ee\u6807\u6e29\u5ea6\uff08\u4ee5K\u4e3a\u5355\u4f4d\uff09\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u5176\u4f59\u53c2\u6570<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014689\" data-ratio=\"0.46247464503042596\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/14_z9uiaeH3XNeXLAnGWE1yIlH0R0RtAw.png?resize=560%2C258\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYdKn0IhkzuorrwZhPp5q50lv9qz9uiaeH3XNeXLAnGWE1yIlH0R0RtAw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"493\" height=\"258 .989990234375\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Advanced\uff1a\u4e00\u4e9b\u4e0d\u592a\u5e38\u7528\u7684\u53c2\u6570\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Forcefield\uff1a\u539f\u5b50\u7c7b\u578b\u7684\u529b\u573a\uff1aCHARMm\uff1a\u901a\u7528\u7684\u5168\u539f\u5b50\u529b\u573a\uff0c\u9002\u7528\u4e8e\u86cb\u767d\u8d28\u3001\u6838\u9178\u548c\u4e00\u822c\u6709\u673a\u5206\u5b50\u3002cff\uff1a\u7528\u4e8e\u86cb\u767d\u8d28\u3001\u6838\u9178\u548c\u4e00\u822c\u6709\u673a\u5206\u5b50\u7684\u4e8c\u7ea7\u5168\u539f\u5b50\u529b\u573a\u3002\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1acff \u529b\u573a\u4f7f\u7528\u5b8c\u6574\u52bf\u80fd\uff0c\u56e0\u6b64\u9700\u8981\u66f4\u591a\u7684 CPU \u65f6\u95f4\uff08\u5373\u975e\u57fa\u4e8e\u7f51\u683c\u7684\u65b9\u6cd5\uff09\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Use Full Potential\uff1a\u5bf9\u4e8eCDOCKER\uff0c\u53ef\u4ee5\u9009\u62e9\u4f7f\u7528\u5b8c\u6574\u52bf\u80fd\u7684\u65b9\u6cd5\uff0c\u6216\u8005\u4f7f\u7528\u66f4\u5feb\u7684\u57fa\u4e8e\u7f51\u683c\u7684\u65b9\u6cd5\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Ligand Partial Charge Method\uff1a\u9009\u62e9\u4e00\u4e2a\u65b9\u6cd5\u6765\u5206\u914d\u90e8\u5206\u7535\u8377\u3002\u9ed8\u8ba4\u60c5\u51b5\u4e0b\uff0c\u8fd9\u4e9b\u7535\u8377\u4ec5\u9002\u7528\u4e8e\u4e0d\u7b26\u5408\u6b8b\u57fa\u6a21\u677f\u7684\u539f\u5b50\uff0c\u5e76\u4e14\u4ec5\u5728\u4f7f\u7528CHARMm\u529b\u573a\u65f6\u4f7f\u7528\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u652f\u6301\u4ee5\u4e0b\u9009\u9879\uff1a<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"> Momany-Rone\uff1a\u4f7f\u7528\u4e00\u7ec4\u7528\u4e8e\u5206\u914d\u539f\u5b50\u90e8\u5206\u7535\u8377\u7684\u952e\u7535\u8377\u589e\u91cf\u89c4\u5219\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"> CFF\uff1a\u4f7f\u7528CFF\u529b\u573a\u4e2d\u7528\u4e8e\u5206\u914d\u539f\u5b50\u90e8\u5206\u7535\u8377\u7684\u5145\u7535\u89c4\u5219\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"> MMFF\uff1a\u4f7f\u7528MMFF94\u529b\u573a\u4e2d\u7528\u4e8e\u5206\u914d\u539f\u5b50\u90e8\u5206\u7535\u8377\u7684\u5145\u7535\u89c4\u5219\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Final Minimization\uff1a\u7cbe\u7ec6\u4f4d\u59ff\u6700\u5c0f\u5316\u65b9\u6cd5<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"> off\uff1a\u4e0d\u8fdb\u884c\u6700\u5c0f\u5316\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\"> grid-based\uff1a\u5feb\u901f\uff0c\u4f46\u51c6\u786e\u6027\u8f83\u4f4e\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"> full potential\uff1a\u6162\u901f\uff0c\u4f46\u51c6\u786e\u6027\u6700\u9ad8\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a\u5f53Ligand Partial Charge Method\u9009\u62e9cff\u65f6\uff0c\u603b\u662f\u6267\u884c\u5b8c\u6574\u52bf\u80fd\u6700\u5c0f\u5316\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Final Minimization Gradient Tolerance\uff1a\u6700\u7ec8\u6700\u5c0f\u5316\u8fc7\u7a0b\u4e2d\u7684\u5e73\u5747\u68af\u5ea6\u5bb9\u9650\uff08kcal\/mol-\u00c5\uff09\u3002\u5982\u679c\u5e73\u5747\u68af\u5ea6\u5c0f\u4e8e\u6216\u7b49\u4e8e\u8be5\u503c\uff0c\u5219\u6700\u5c0f\u5316\u4f8b\u7a0b\u5c06\u9000\u51fa\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Prepare Input Receptor\uff1a\u901a\u8fc7\u4ee5\u4e0b\u65b9\u5f0f\u51c6\u5907\u548c\u9a8c\u8bc1\u7528\u4e8e\u5bf9\u63a5\u7684\u8f93\u5165\u53d7\u4f53\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u6dfb\u52a0\u6c22\u539f\u5b50\u4ee5\u6ee1\u8db3\u4efb\u4f55\u672a\u6ee1\u8db3\u7684\u4ef7\u952e\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u79fb\u9664\u4ea4\u66ff\u7684\u6c28\u57fa\u9178\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Grid Extension\uff1a\u914d\u4f53\u8fb9\u754c\u4e4b\u5916\u7684\u7f51\u683c\u6269\u5c55\u8303\u56f4\uff08\u00c5\uff09\u3002\u7b97\u6cd5\u9996\u5148\u8ba1\u7b97\u56f4\u7ed5\u914d\u4f53\u7684\u6700\u5c0f\u5305\u542b\u6846\u3002\u7136\u540e\uff0c\u5c06\u6846\u7684\u6bcf\u4e2a\u8fb9\u5ef6\u5c55\u6b64\u503c\u7684\u4e00\u534a\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Random Number Seed\uff1aCHARMm\u7684\u968f\u673a\u6570\u79cd\u5b50\u3002\u9ed8\u8ba4\u60c5\u51b5\u4e0b\uff0c\u4e3a\u4e86\u5728\u76f8\u540c\u7684\u8f93\u5165\u3001\u76f8\u540c\u7684\u7cfb\u7edf\u548c\u76f8\u540c\u7684\u8fdb\u7a0b\u6570\u4e0b\u83b7\u5f97\u4e00\u81f4\u7684\u7ed3\u679c\uff0c\u4f1a\u63d0\u4f9b\u4e00\u4e2a\u79cd\u5b50\u3002\u7136\u800c\uff0c\u5982\u679c\u9700\u8981\u8fdb\u884c\u5b8c\u5168\u968f\u673a\u7684\u8fd0\u884c\uff0c\u5219\u4e0d\u8981\u6307\u5b9a\u4e00\u4e2a\u503c\uff0c\u6b64\u65f6\u79cd\u5b50\u5c06\u4f7f\u7528\u7cfb\u7edf\u65f6\u949f\u751f\u6210\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u79cd\u5b50\u7684\u683c\u5f0f\u662f\u4e00\u4e2a\u5230\u56db\u4e2a\u6b63\u6574\u6570\uff0c\u7528\u7a7a\u683c\u5206\u9694\u3002\u4e3a\u4e86\u786e\u4fdd\u968f\u673a\u8fd0\u884c\uff0c\u8bf7\u6e05\u9664\u9ed8\u8ba4\u503c\u5e76\u5c06\u6b64\u53c2\u6570\u7559\u7a7a\u3002\u4e3a\u4e86\u786e\u4fdd\u53ef\u91cd\u73b0\u7684\u8fd0\u884c\uff0c\u8bf7\u63d0\u4f9b\u56db\u4e2a\u6b63\u6574\u6570\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u53c2\u8003\u94fe\u63a5\uff1a<\/span><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;text-decoration: none;font-size: 16px;\">https:\/\/www.charmm.org\/charmm\/documentation\/by-version\/c41b1\/params\/doc\/random\/<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u5e76\u884c\u6267\u884c<\/span><\/strong><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;break-after: avoid;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><img decoding=\"async\" loading=\"lazy\" class=\"rich_pages wxw-img\" data-imgfileid=\"100014691\" data-ratio=\"0.21686746987951808\" src=\"https:\/\/i0.wp.com\/www.biocloudservice.com\/wordpress\/wp-content\/uploads\/2024\/06\/15_v1xd5Krnriaiaeiavibr8zBYjTCDZw.png?resize=560%2C121\" onerror=\"this.src='https:\/\/mmbiz.qpic.cn\/sz_mmbiz_png\/zcicibWZessAzBHG7J34QWQ8GxIrKSd6iaYVaIe6QBaIhDksOeylDZkDWiaHNqM4v1xd5Krnriaiaeiavibr8zBYjTCDZw\/640?wx_fmt=png'\" data-type=\"png\" data-w=\"498\" height=\"121 .45001220703125\" width=\"560 .010009765625\" data-recalc-dims=\"1\" \/><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;font-style: italic;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">                <o:p> <\/o:p><\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Parallel Processing\uff1a\u5728Pipeline Pilot\u670d\u52a1\u5668\u4e0a\u5e76\u884c\u6267\u884c\u6b64\u534f\u8bae\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">Parallel Processing Batch Size\uff1a\u5728Pipeline Pilot\u670d\u52a1\u5668\u4e0a\u5e76\u884c\u6267\u884c\u6b64\u534f\u8bae\u3002\u6211\u4eec\u53ef\u4ee5\u8bbe\u7f6e\u6bcf\u4e2a\u8fdb\u7a0b\u6279\u6b21\u4e2d\u53d1\u9001\u7684\u6570\u636e\u8bb0\u5f55\u6570\u91cf\uff0c\u670d\u52a1\u5668\u7684\u540d\u79f0\uff0c\u6bcf\u4e2a\u670d\u52a1\u5668\u4e0a\u6267\u884c\u7684\u534f\u8bae\u8fdb\u7a0b\u6570\u91cf\uff0c\u4ee5\u53ca\u662f\u5426\u4fdd\u7559\u5df2\u5904\u7406\u6570\u636e\u8bb0\u5f55\u7684\u987a\u5e8f\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5c0f\u679c\u63d0\u9192\u5927\u5bb6\uff1a<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4e0d\u662f\u534f\u8bae\u7684\u6240\u6709\u90e8\u5206\u90fd\u4f1a\u5e76\u884c\u8fd0\u884c\uff0c\u8fd9\u53ef\u80fd\u4f1a\u5f71\u54cd\u6269\u5c55\u6027\u3002\u4e00\u822c\u800c\u8a00\uff0c\u5f53\u5e76\u884c\u5316\u7684\u597d\u5904\u8d85\u8fc7\u6307\u5b9a\u6279\u6b21\u5927\u5c0f\u7684\u6570\u636e\u4f20\u8f93\u5f00\u9500\u65f6\uff0c\u6027\u80fd\u4f1a\u63d0\u9ad8\u3002\u9ed8\u8ba4\u60c5\u51b5\u4e0b\uff0cPipeline Pilot\u670d\u52a1\u5668\u914d\u7f6e\u4e3a\u5141\u8bb8\u6bcf\u4e2a\u534f\u8bae\u6700\u591a\u56db\u4e2a\u8fdb\u7a0b\u3002\u6211\u4eec\u53ef\u4ee5\u5728Pipeline Pilot Server Administration Portal\u4e0a\u8fdb\u884c\u8c03\u6574\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Parallel Processing Server\uff1a\u82e5\u8981\u6267\u884c\u5e76\u884c\u5904\u7406\uff0c\u9700\u8981\u63d0\u4f9b\u4e00\u4e2a\u9017\u53f7\u5206\u9694\u7684\u670d\u52a1\u5668\u5217\u8868\uff08\u670d\u52a1\u5668\u540d\u79f0\uff1a\u7aef\u53e3\u53f7\uff09\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4f8b\u5982\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">\u2022192.168.1.100:8080, 192.168.1.101:8080, 192.168.1.102:8080<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">\u2022myserver1:8000, myserver2:8000, myserver3:8000<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5982\u679c\u8981\u5305\u62ec\u672c\u5730\u670d\u52a1\u5668\uff0c\u8bf7\u6dfb\u52a0 “localhost”\u3002\u8fd9\u5728\u591aCPU\/\u591a\u6838\u7cfb\u7edf\u4e0a\uff08\u5c06\u5b50\u534f\u8bae\u4f5c\u4e1a\u751f\u6210\u5728\u540c\u4e00\u53f0\u673a\u5668\u4e0a\uff09\u548cPipeline Pilot Linux\u96c6\u7fa4\u4e0a\u662f\u6709\u7528\u7684\uff08\u5176\u4e2d “localhost” \u8bf7\u6c42\u5728\u540c\u4e00\u96c6\u7fa4\u4e0a\u751f\u6210\u5b50\u534f\u8bae\u4f5c\u4e1a\uff09\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Parallel Processing Server Processes\uff1a\u9700\u8981\u63d0\u4f9b\u4e00\u4e2a\u9017\u53f7\u5206\u9694\u7684\u5217\u8868\uff0c\u8868\u793a\u6bcf\u4e2a\u670d\u52a1\u5668\u4e0a\u53ef\u4ee5\u540c\u65f6\u6267\u884c\u7684\u6700\u5927\u6279\u6b21\u6570\u3002\u5217\u8868\u4e2d\u7684\u6bcf\u4e2a\u503c\u5fc5\u987b\u4e0e\u670d\u52a1\u5668\u5217\u8868\u4e2d\u7684\u6761\u76ee\u5bf9\u5e94\u3002\u6b64\u53c2\u6570\u4e2d\u7684\u6761\u76ee\u6570\u91cf\u5fc5\u987b\u7b49\u4e8e\u670d\u52a1\u5668\u7684\u6570\u91cf\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4f8b\u5982\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">\u20225, 10, 8 (\u8868\u793a\u7b2c\u4e00\u4e2a\u670d\u52a1\u5668\u6700\u591a\u540c\u65f6\u6267\u884c5\u4e2a\u6279\u6b21\uff0c\u7b2c\u4e8c\u4e2a\u670d\u52a1\u5668\u6700\u591a\u540c\u65f6\u6267\u884c10\u4e2a\u6279\u6b21\uff0c\u7b2c\u4e09\u4e2a\u670d\u52a1\u5668\u6700\u591a\u540c\u65f6\u6267\u884c8\u4e2a\u6279\u6b21)<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">Parallel Processing Preserve Order\uff1a\u4fdd\u7559\u6570\u636e\u8bb0\u5f55\u7684\u521d\u59cb\u987a\u5e8f\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: \u5b8b\u4f53;font-variant: normal;text-transform: none;font-size: 16px;\">\u8bf4\u660e<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u4e0a\u9762\u7684\u53c2\u6570\u5c0f\u679c\u867d\u7136\u5df2\u7ecf\u8be6\u7ec6\u7684\u63cf\u8ff0\u4e86\uff0c\u4f46\u662f\u53ef\u80fd\u6709\u4e00\u4e9b\u5185\u5bb9\u5c0f\u4f19\u4f34\u4eec\u8fd8\u662f\u4e0d\u592a\u660e\u767d\uff0c\u5c0f\u679c\u5728\u8fd9\u91cc\u8fdb\u884c\u4e00\u4e9b\u8bf4\u660e\uff1a<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u59ff\u6001\u805a\u7c7b<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">CDOCKER\u4e2d\u7684\u591a\u6837\u5316\u9876\u90e8\u59ff\u6001\u805a\u7c7b\u662f\u4e00\u79cd\u7528\u4e8e\u5bf9\u590d\u5408\u7269\u7ed3\u6784\u8fdb\u884c\u805a\u7c7b\u548c\u7b5b\u9009\u7684\u6280\u672f\u3002\u5b83\u5728CDOCKER\u7684\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\u8d77\u5230\u4e86\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5728\u5206\u5b50\u5bf9\u63a5\u4e2d\uff0cCDOCKER\u4f1a\u751f\u6210\u591a\u4e2a\u53ef\u80fd\u7684\u590d\u5408\u7269\u6784\u8c61\uff0c\u6bcf\u4e2a\u6784\u8c61\u90fd\u6709\u4e0d\u540c\u7684\u5f97\u5206\u548c\u4f4d\u7f6e\u3002\u7136\u800c\uff0c\u6709\u65f6\u5019\u4e00\u4e9b\u6784\u8c61\u53ef\u80fd\u975e\u5e38\u76f8\u4f3c\uff0c\u53ea\u662f\u5fae\u5c0f\u7684\u6784\u8c61\u53d8\u5316\u6216\u8005\u65cb\u8f6c\u800c\u5df2\u3002\u4e3a\u4e86\u51cf\u5c11\u5197\u4f59\u548c\u63d0\u9ad8\u8ba1\u7b97\u6548\u7387\uff0c\u591a\u6837\u5316\u9876\u90e8\u59ff\u6001\u805a\u7c7b\u88ab\u5f15\u5165\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u591a\u6837\u5316\u9876\u90e8\u59ff\u6001\u805a\u7c7b\u7684\u4e3b\u8981\u601d\u60f3\u662f\u5c06\u6240\u6709\u7684\u590d\u5408\u7269\u6784\u8c61\u6839\u636e\u5176\u7ed3\u6784\u7279\u5f81\u8fdb\u884c\u805a\u7c7b\uff0c\u7136\u540e\u4ece\u6bcf\u4e2a\u805a\u7c7b\u4e2d\u9009\u62e9\u4e00\u4e2a\u4ee3\u8868\u6027\u7684\u6784\u8c61\u4f5c\u4e3a\u7ed3\u679c\u3002\u8fd9\u6837\u53ef\u4ee5\u5728\u4fdd\u7559\u91cd\u8981\u7ed3\u6784\u4fe1\u606f\u7684\u540c\u65f6\uff0c\u51cf\u5c11\u6784\u8c61\u6570\u76ee\uff0c\u63d0\u9ad8\u8ba1\u7b97\u6548\u7387\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5177\u4f53\u5b9e\u73b0\u4e0a\uff0c\u591a\u6837\u5316\u9876\u90e8\u59ff\u6001\u805a\u7c7b\u5305\u62ec\u4ee5\u4e0b\u6b65\u9aa4\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u6839\u636eCDOCKER\u4ea7\u751f\u7684\u591a\u4e2a\u6784\u8c61\uff0c\u4f7f\u7528\u5206\u5b50\u5bf9\u6bd4\u7b97\u6cd5\u8ba1\u7b97\u5b83\u4eec\u4e4b\u95f4\u7684\u7ed3\u6784\u76f8\u4f3c\u6027\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u5e94\u7528\u805a\u7c7b\u7b97\u6cd5\uff0c\u5982\u5c42\u6b21\u805a\u7c7b\u6216k-means\u805a\u7c7b\uff0c\u5c06\u76f8\u4f3c\u6027\u9ad8\u7684\u6784\u8c61\u5f52\u4e3a\u540c\u4e00\u7c7b\u522b\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u4ece\u6bcf\u4e2a\u805a\u7c7b\u4e2d\u9009\u62e9\u4e00\u4e2a\u4ee3\u8868\u6027\u7684\u6784\u8c61\u4f5c\u4e3a\u8be5\u805a\u7c7b\u7684\u9876\u90e8\u59ff\u6001\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">4.\u6700\u7ec8\uff0c\u5c06\u6240\u6709\u9009\u5b9a\u7684\u9876\u90e8\u59ff\u6001\u4f5c\u4e3a\u8f93\u51fa\uff0c\u4f9b\u540e\u7eed\u5206\u6790\u548c\u8bc4\u4f30\u4f7f\u7528\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u901a\u8fc7\u591a\u6837\u5316\u9876\u90e8\u59ff\u6001\u805a\u7c7b\uff0c\u53ef\u4ee5\u4ece\u5927\u91cf\u7684\u590d\u5408\u7269\u6784\u8c61\u4e2d\u7b5b\u9009\u51fa\u5177\u6709\u4ee3\u8868\u6027\u548c\u591a\u6837\u6027\u7684\u7ed3\u6784\uff0c\u4ece\u800c\u5e2e\u52a9\u6211\u4eec\u66f4\u597d\u5730\u7406\u89e3\u86cb\u767d\u8d28-\u5c0f\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\uff0c\u5e76\u9009\u62e9\u6700\u6709\u6f5c\u529b\u7684\u5206\u5b50\u6784\u8c61\u8fdb\u884c\u540e\u7eed\u7814\u7a76\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u90a3\u4e48\u5c0f\u4f19\u4f34\u4eec\u53ef\u80fd\u4f1a\u60f3\uff0c\u5982\u4f55\u4ece\u6bcf\u4e2a\u805a\u7c7b\u4e2d\u9009\u62e9\u4e00\u4e2a\u4ee3\u8868\u6027\u7684\u6784\u8c61\u4f5c\u4e3a\u8be5\u805a\u7c7b\u7684\u9876\u90e8\u59ff\u6001\u5462\uff1f\u5c0f\u679c\u5728\u8fd9\u91cc\u7ed9\u5927\u5bb6\u4e3e\u51e0\u4e2a\u4f8b\u5b50\u65b9\u4fbf\u5927\u5bb6\u601d\u8003\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u80fd\u91cf\u6700\u4f4e\uff1a\u9009\u62e9\u6bcf\u4e2a\u805a\u7c7b\u4e2d\u80fd\u91cf\u6700\u4f4e\u7684\u6784\u8c61\u4f5c\u4e3a\u4ee3\u8868\u6027\u6784\u8c61\u3002\u8fd9\u662f\u5e38\u89c1\u7684\u9009\u62e9\u7b56\u7565\uff0c\u56e0\u4e3a\u80fd\u91cf\u6700\u4f4e\u7684\u6784\u8c61\u901a\u5e38\u4ee3\u8868\u4e86\u8be5\u805a\u7c7b\u4e2d\u6700\u7a33\u5b9a\u548c\u6700\u6709\u53ef\u80fd\u51fa\u73b0\u7684\u6784\u8c61\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u805a\u7c7b\u8d28\u5fc3\uff1a\u8ba1\u7b97\u6bcf\u4e2a\u805a\u7c7b\u7684\u8d28\u5fc3\uff0c\u5c06\u8d28\u5fc3\u4f5c\u4e3a\u4ee3\u8868\u6027\u6784\u8c61\u3002\u8d28\u5fc3\u662f\u6307\u805a\u7c7b\u4e2d\u6240\u6709\u6784\u8c61\u7684\u5e73\u5747\u503c\uff0c\u4ee3\u8868\u4e86\u8be5\u805a\u7c7b\u6784\u8c61\u7684\u4e2d\u5fc3\u8d8b\u52bf\u3002\u9009\u62e9\u8d28\u5fc3\u4f5c\u4e3a\u4ee3\u8868\u6027\u6784\u8c61\u53ef\u4ee5\u5728\u4e00\u5b9a\u7a0b\u5ea6\u4e0a\u4fdd\u6301\u805a\u7c7b\u4e2d\u6784\u8c61\u7684\u5e73\u8861\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u6700\u5177\u4ee3\u8868\u6027\uff1a\u6839\u636e\u67d0\u79cd\u8bc4\u4ef7\u6307\u6807\uff0c\u9009\u62e9\u6bcf\u4e2a\u805a\u7c7b\u4e2d\u6700\u5177\u4ee3\u8868\u6027\u7684\u6784\u8c61\u3002\u8fd9\u53ef\u4ee5\u57fa\u4e8e\u4e00\u4e9b\u7279\u5b9a\u7684\u7ed3\u6784\u6027\u8d28\u6216\u5173\u952e\u7279\u5f81\u6765\u5b9a\u4e49\u8bc4\u4ef7\u6307\u6807\uff0c\u4f8b\u5982\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u80fd\u3001\u6784\u8c61\u7a33\u5b9a\u6027\u6307\u6807\u7b49\u3002\u901a\u8fc7\u9009\u62e9\u6700\u5177\u4ee3\u8868\u6027\u7684\u6784\u8c61\uff0c\u53ef\u4ee5\u66f4\u597d\u5730\u6355\u6349\u6bcf\u4e2a\u805a\u7c7b\u7684\u7279\u5f81\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">4.\u805a\u7c7b\u5bc6\u5ea6\u6700\u9ad8\uff1a\u5bf9\u4e8e\u6bcf\u4e2a\u805a\u7c7b\uff0c\u9009\u62e9\u805a\u96c6\u5728\u4e00\u8d77\u5bc6\u5ea6\u6700\u9ad8\u7684\u6784\u8c61\u4f5c\u4e3a\u4ee3\u8868\u6027\u6784\u8c61\u3002\u8fd9\u53ef\u4ee5\u901a\u8fc7\u8ba1\u7b97\u805a\u7c7b\u4e2d\u6784\u8c61\u7684\u5bc6\u5ea6\u5206\u5e03\u6216\u4f7f\u7528\u5bc6\u5ea6\u4f30\u8ba1\u65b9\u6cd5\u6765\u5b9e\u73b0\u3002\u9009\u62e9\u5bc6\u5ea6\u6700\u9ad8\u7684\u6784\u8c61\u4f5c\u4e3a\u4ee3\u8868\u6027\u6784\u8c61\u53ef\u4ee5\u66f4\u597d\u5730\u8868\u793a\u805a\u7c7b\u5185\u90e8\u7684\u5206\u5e03\u60c5\u51b5\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"color: rgb(0, 213, 255);\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u59ff\u6001\uff08pose\uff09\u548c\u6784\u8c61\uff08conformation\uff09<\/span><\/strong><\/span><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5728\u4e0a\u6587\u63d0\u5230\u7684\u59ff\u6001\uff08pose\uff09\u548c\u6784\u8c61\uff08conformation\uff09\u76f8\u4fe1\u7ec6\u5fc3\u7684\u5c0f\u4f19\u4f34\u4eec\u5df2\u7ecf\u6ce8\u610f\u5230\u4e86\uff0c\u5728\u82f1\u6587\u4e2d\u4ed6\u4eec\u7684\u5355\u8bcd\u4e0d\u540c\uff0c\u90a3\u4e48\u4ee3\u8868\u7684\u542b\u4e49\u81ea\u7136\u4e5f\u6709\u6240\u4e0d\u540c\uff0c\u5c0f\u679c\u5728\u8fd9\u91cc\u7ed9\u5927\u5bb6\u89e3\u91ca\u4e00\u4e0b\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u59ff\u6001\uff08Poses\uff09\uff1a\u5728CDOCKER\u4e2d\uff0c\u59ff\u6001\u901a\u5e38\u6307\u7684\u662f\u914d\u4f53\uff08ligand\uff09\u4e0e\u53d7\u4f53\uff08receptor\uff09\u4e4b\u95f4\u7684\u76f8\u5bf9\u4f4d\u7f6e\u548c\u65b9\u5411\u3002\u59ff\u6001\u8868\u793a\u4e86\u5206\u5b50\u5bf9\u63a5\u65f6\u914d\u4f53\u4e0e\u53d7\u4f53\u4e4b\u95f4\u7684\u7a7a\u95f4\u5173\u7cfb\u548c\u76f8\u4e92\u4f5c\u7528\u65b9\u5f0f\u3002\u6bcf\u4e2a\u59ff\u6001\u90fd\u63cf\u8ff0\u4e86\u4e00\u4e2a\u53ef\u80fd\u7684\u914d\u4f53-\u53d7\u4f53\u590d\u5408\u7269\u6784\u578b\uff0c\u5b83\u5305\u542b\u4e86\u914d\u4f53\u548c\u53d7\u4f53\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u3001\u952e\u7684\u89d2\u5ea6\u548c\u8ddd\u79bb\u7b49\u4fe1\u606f\u3002CDOCKER\u4f1a\u5bf9\u914d\u4f53\u5728\u53d7\u4f53\u8868\u9762\u4e0a\u8fdb\u884c\u591a\u4e2a\u521d\u59cb\u4f4d\u7f6e\u548c\u65b9\u5411\u7684\u91c7\u6837\uff0c\u751f\u6210\u4e00\u7ec4\u4e0d\u540c\u7684\u59ff\u6001\u3002<\/span><\/section>\n<section style=\"margin-left: 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none;\">2.\u6784\u8c61\uff08Conformations\uff09\uff1a\u5728CDOCKER\u4e2d\uff0c\u6784\u8c61\u901a\u5e38\u6307\u7684\u662f\u914d\u4f53\u6216\u53d7\u4f53\u7684\u5355\u72ec\u7a7a\u95f4\u7ed3\u6784\u3002\u6784\u8c61\u63cf\u8ff0\u4e86\u5206\u5b50\u5728\u81ea\u7531\u72b6\u6001\u4e0b\u7684\u7a33\u5b9a\u51e0\u4f55\u7ed3\u6784\uff0c\u5373\u5206\u5b50\u7684\u5185\u90e8\u952e\u89d2\u548c\u7a7a\u95f4\u6392\u5217\u3002\u5728\u5206\u5b50\u5bf9\u63a5\u8fc7\u7a0b\u4e2d\uff0cCDOCKER\u4f1a\u8003\u8651\u914d\u4f53\u7684\u591a\u4e2a\u6784\u8c61\u6216\u53d7\u4f53\u7684\u4e0d\u540c\u6784\u8c61\uff0c\u4ee5\u589e\u52a0\u5bf9\u914d\u4f53-\u53d7\u4f53\u590d\u5408\u7269\u7684\u63a2\u7d22\u8303\u56f4\u3002CDOCKER\u901a\u8fc7\u91c7\u6837\u4e0d\u540c\u7684\u6784\u8c61\u6765\u641c\u7d22\u6700\u4f73\u7684\u914d\u4f53-\u53d7\u4f53\u7ed3\u5408\u65b9\u5f0f\uff0c\u4ee5\u627e\u5230\u7a33\u5b9a\u7684\u590d\u5408\u7269\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u603b\u7684\u6765\u8bf4\uff0c\u59ff\u6001\u7528\u4e8e\u63cf\u8ff0\u914d\u4f53\u548c\u53d7\u4f53\u4e4b\u95f4\u7684\u76f8\u5bf9\u4f4d\u7f6e\u548c\u65b9\u5411\uff0c\u800c\u6784\u8c61\u7528\u4e8e\u63cf\u8ff0\u914d\u4f53\u6216\u53d7\u4f53\u7684\u7a7a\u95f4\u7ed3\u6784\u3002CDOCKER\u5229\u7528\u59ff\u6001\u548c\u6784\u8c61\u7684\u7ec4\u5408\u6765\u641c\u7d22\u6700\u4f73\u7684\u914d\u4f53-\u53d7\u4f53\u7ed3\u5408\u6a21\u5f0f\uff0c\u5e76\u9884\u6d4b\u6700\u6709\u53ef\u80fd\u7684\u5206\u5b50\u5bf9\u63a5\u590d\u5408\u7269\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u6a21\u62df\u9000\u706b<\/span><\/strong><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u6a21\u62df\u9000\u706b\u662f\u4e00\u79cd\u542f\u53d1\u5f0f\u7684\u4f18\u5316\u7b97\u6cd5\uff0c\u7075\u611f\u6765\u81ea\u56fa\u4f53\u7269\u8d28\u9000\u706b\u8fc7\u7a0b\u4e2d\u7684\u539f\u5b50\u7ed3\u6784\u8c03\u6574\u3002\u5b83\u57fa\u4e8e\u968f\u673a\u6e38\u8d70\u548c\u6e29\u5ea6\u63a7\u5236\u6765\u641c\u7d22\u914d\u7f6e\u7a7a\u95f4\uff0c\u5e76\u4ee5\u67d0\u4e2a\u76ee\u6807\u51fd\u6570\uff08\u5982\u80fd\u91cf\u6700\u5c0f\u5316\uff09\u4e3a\u4f18\u5316\u76ee\u6807\u3002<\/span><\/section>\n<section style=\"text-align: left;margin-left: 0pt;text-indent: 0pt;font-size: 12pt;font-family: Cambria;font-weight: normal;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 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1.6em;text-indent: 0em;\"><strong><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;color: rgb(0, 213, 255);\">\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df<\/span><\/strong><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5728CDOCKER\u4e2d\uff0c\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08high-temperature molecular dynamics 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8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u8f93\u5165\u51c6\u5907\uff1a\u9996\u5148\uff0c\u9700\u8981\u51c6\u5907\u8981\u6a21\u62df\u7684\u5206\u5b50\u7cfb\u7edf\uff0c\u5305\u62ec\u914d\u4f53\u548c\u53d7\u4f53\u7684\u539f\u5b50\u5750\u6807\u3001\u62d3\u6251\u6587\u4ef6\u548c\u53c2\u6570\u6587\u4ef6\u7b49\u3002\u8fd9\u4e9b\u4fe1\u606f\u901a\u5e38\u53ef\u4ee5\u4ece\u5206\u5b50\u6570\u636e\u5e93\u6216\u5176\u4ed6\u8ba1\u7b97\u5de5\u5177\u4e2d\u83b7\u53d6\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u521d\u59cb\u6784\u8c61\uff1a\u6839\u636e\u9700\u8981\uff0c\u9009\u62e9\u4e00\u4e2a\u521d\u59cb\u6784\u8c61\u4f5c\u4e3a\u6a21\u62df\u5f00\u59cb\u7684\u7ed3\u6784\u3002\u53ef\u4ee5\u4f7f\u7528\u5b9e\u9a8c\u7ed3\u6784\u3001\u8ba1\u7b97\u9884\u6d4b\u7684\u6784\u8c61\u6216\u5176\u4ed6\u5408\u9002\u7684\u6784\u8c61\u4f5c\u4e3a\u521d\u59cb\u7ed3\u6784\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u7cfb\u7edf\u53c2\u6570\uff1a\u8bbe\u7f6e\u6a21\u62df\u6240\u9700\u7684\u53c2\u6570\uff0c\u5982\u6e29\u5ea6\u3001\u538b\u529b\u548c\u6a21\u62df\u65f6\u95f4\u6b65\u957f\u7b49\u3002\u5728\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u4e2d\uff0c\u6e29\u5ea6\u901a\u5e38\u8bbe\u7f6e\u8f83\u9ad8\u4ee5\u6a21\u62df\u9ad8\u6e29\u73af\u5883\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">4.\u5206\u5b50\u529b\u573a\uff1a\u9009\u62e9\u9002\u5f53\u7684\u5206\u5b50\u529b\u573a\u53c2\u6570\u6765\u63cf\u8ff0\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u548c\u952e\u89d2\u7b49\u5c5e\u6027\u3002CDOCKER\u901a\u5e38\u4f7f\u7528CHARMM\u529b\u573a\u6216\u5176\u4ed6\u7ecf\u9a8c\u53c2\u6570\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">5.\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff1a\u8fdb\u884c\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u901a\u8fc7\u6c42\u89e3\u725b\u987f\u8fd0\u52a8\u65b9\u7a0b\u6765\u6a21\u62df\u5206\u5b50\u7684\u65f6\u95f4\u6f14\u5316\u3002CDOCKER\u4f7f\u7528\u7ecf\u5178\u7684\u5206\u5b50\u52a8\u529b\u5b66\u65b9\u6cd5\uff0c\u5c06\u5206\u5b50\u4e2d\u7684\u539f\u5b50\u7c92\u5b50\u8fdb\u884c\u968f\u673a\u901f\u5ea6\u521d\u59cb\u5316\uff0c\u7136\u540e\u6839\u636e\u529b\u573a\u52bf\u80fd\u548c\u725b\u987f\u5b9a\u5f8b\u8fdb\u884c\u6a21\u62df\u3002<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">6.\u6a21\u62df\u8fc7\u7a0b\uff1a\u5728\u6a21\u62df\u8fc7\u7a0b\u4e2d\uff0c\u5206\u5b50\u4f1a\u6839\u636e\u6a21\u62df\u65f6\u95f4\u6b65\u957f\u79ef\u5206\uff0c\u539f\u5b50\u4e4b\u95f4\u4f1a\u53d1\u751f\u76f8\u4e92\u4f5c\u7528\u3001\u952e\u7684\u4f38\u7f29\u548c\u89d2\u5ea6\u6539\u53d8\u7b49\u3002\u9ad8\u6e29\u6761\u4ef6\u4e0b\uff0c\u5206\u5b50\u53ef\u80fd\u4f1a\u53d1\u751f\u7ed3\u6784\u626d\u66f2\u3001\u5c40\u90e8\u53bb\u6298\u53e0\u7b49\u73b0\u8c61\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">7.\u7ed3\u679c\u5206\u6790\uff1a\u5206\u6790\u6a21\u62df\u7ed3\u679c\uff0c\u5305\u62ec\u5206\u5b50\u6784\u8c61\u7684\u53d8\u5316\u3001\u952e\u7684\u89d2\u5ea6\u548c\u8ddd\u79bb\u7684\u53d8\u5316\u3001\u80fd\u91cf\u53d8\u5316\u4ee5\u53ca\u5176\u4ed6\u611f\u5174\u8da3\u7684\u53c2\u6570\u3002\u53ef\u4ee5\u901a\u8fc7\u53ef\u89c6\u5316\u5de5\u5177\u6216\u5176\u4ed6\u5206\u6790\u8f6f\u4ef6\u8fdb\u884c\u7ed3\u679c\u53ef\u89c6\u5316\u548c\u6570\u636e\u5904\u7406\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53ef\u4ee5\u7528\u4e8e\u7814\u7a76\u86cb\u767d\u8d28\u7684\u70ed\u7a33\u5b9a\u6027\u3001\u6784\u8c61\u53d8\u5316\u4ee5\u53ca\u914d\u4f53-\u53d7\u4f53\u76f8\u4e92\u4f5c\u7528\u7b49\u95ee\u9898\u3002\u5b83\u4e3a\u7406\u89e3\u5206\u5b50\u7684\u52a8\u6001\u884c\u4e3a\u548c\u529f\u80fd\u63d0\u4f9b\u4e86\u91cd\u8981\u7684\u4fe1\u606f\uff0c\u5e76\u5bf9\u836f\u7269\u8bbe\u8ba1\u7b49\u7814\u7a76\u5177\u6709\u4e00\u5b9a\u7684\u6307\u5bfc\u610f\u4e49\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: \u5b8b\u4f53;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u6b65\u6570\u4e0e\u6e29\u5ea6<\/span><\/strong><span style=\"font-family: \u5b8b\u4f53;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;font-size: 16px;\">\u5728\u4e0a\u9762\u7684\u8bbe\u7f6e\u4e2d\uff0c\u6211\u4eec\u53ef\u4ee5\u8bbe\u7f6e\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u7684\u6b65\u6570\u548c\u6e29\u5ea6\uff0c\u90a3\u4e48\u4ed6\u4eec\u4f1a\u9020\u6210\u4ec0\u4e48\u5f71\u54cd\u5462\uff1f\u5c0f\u679c\u73b0\u5728\u5c31\u7ed9\u5927\u5bb6\u8bb2\u89e3\u4e00\u4e0b\uff1a<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">1.\u6b65\u6570\u5bf9\u65f6\u95f4\u6f14\u5316\u7684\u7cbe\u5ea6\u5f71\u54cd\uff1a\u8f83\u5c0f\u7684\u6b65\u957f\u53ef\u4ee5\u63d0\u9ad8\u6a21\u62df\u7684\u7cbe\u5ea6\uff0c\u56e0\u4e3a\u5b83\u66f4\u7ec6\u81f4\u5730\u6355\u6349\u5206\u5b50\u7684\u8fd0\u52a8\u3002\u901a\u8fc7\u51cf\u5c0f\u6b65\u957f\uff0c\u53ef\u4ee5\u66f4\u51c6\u786e\u5730\u6a21\u62df\u952e\u89d2\u7684\u632f\u52a8\u3001\u6784\u8c61\u53d8\u5316\u548c\u53cd\u5e94\u8def\u5f84\u7b49\u7ec6\u8282\u3002\u7136\u800c\uff0c\u5c0f\u6b65\u957f\u4e5f\u4f1a\u589e\u52a0\u8ba1\u7b97\u7684\u590d\u6742\u6027\u548c\u8ba1\u7b97\u8d44\u6e90\u7684\u9700\u6c42\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">2.\u6b65\u6570\u5bf9\u8ba1\u7b97\u65f6\u95f4\u7684\u5f71\u54cd\uff1a\u6b65\u6570\u7684\u9009\u62e9\u76f4\u63a5\u5f71\u54cd\u6a21\u62df\u6240\u9700\u7684\u8ba1\u7b97\u65f6\u95f4\u3002\u8f83\u5927\u7684\u6b65\u6570\u53ef\u4ee5\u52a0\u5feb\u6a21\u62df\u901f\u5ea6\uff0c\u4f46\u53ef\u80fd\u4f1a\u5bfc\u81f4\u6a21\u62df\u7ed3\u679c\u7684\u7cbe\u5ea6\u4e0b\u964d\u3002\u76f8\u53cd\uff0c\u8f83\u5c0f\u7684\u6b65\u6570\u53ef\u4ee5\u63d0\u9ad8\u6a21\u62df\u7684\u7cbe\u5ea6\uff0c\u4f46\u4f1a\u589e\u52a0\u8ba1\u7b97\u65f6\u95f4\u3002\u56e0\u6b64\uff0c\u5728\u5b9e\u9645\u5e94\u7528\u4e2d\u9700\u8981\u6839\u636e\u7814\u7a76\u76ee\u7684\u548c\u53ef\u7528\u8d44\u6e90\u6743\u8861\u6b65\u6570\u7684\u9009\u62e9\u3002<\/span><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: none;\">3.\u6e29\u5ea6\u5bf9\u5206\u5b50\u52a8\u529b\u5b66\u884c\u4e3a\u7684\u5f71\u54cd\uff1a\u5728\u9ad8\u6e29\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u4e2d\uff0c\u6e29\u5ea6\u8bbe\u7f6e\u8f83\u9ad8\u4ee5\u6a21\u62df\u9ad8\u6e29\u73af\u5883\u3002\u6e29\u5ea6\u7684\u9009\u62e9\u4f1a\u76f4\u63a5\u5f71\u54cd\u5206\u5b50\u7684\u52a8\u529b\u5b66\u884c\u4e3a\u548c\u7ed3\u6784\u7279\u5f81\u3002\u8f83\u9ad8\u7684\u6e29\u5ea6\u4f1a\u589e\u52a0\u5206\u5b50\u7684\u70ed\u8fd0\u52a8\u548c\u632f\u52a8\uff0c\u5bfc\u81f4\u5206\u5b50\u7ed3\u6784\u7684\u626d\u66f2\u3001\u5c40\u90e8\u53bb\u6298\u53e0\u7b49\u73b0\u8c61\u3002\u8f83\u4f4e\u7684\u6e29\u5ea6\u5219\u4f1a\u51cf\u5c11\u5206\u5b50\u7684\u70ed\u8fd0\u52a8\uff0c\u4f7f\u5f97\u4f53\u7cfb\u66f4\u52a0\u7a33\u5b9a\u3002\u56e0\u6b64\uff0c\u6e29\u5ea6\u8bbe\u7f6e\u9700\u8981\u6839\u636e\u7814\u7a76\u5bf9\u8c61\u548c\u7814\u7a76\u76ee\u7684\u8fdb\u884c\u9009\u62e9\u3002<\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><strong><span style=\"font-family: \u5b8b\u4f53;font-variant: normal;text-transform: none;font-size: 16px;color: rgb(0, 213, 255);\">\u9759\u7535\u6548\u5e94<\/span><\/strong><span style=\"font-family: \u5b8b\u4f53;font-variant: normal;text-transform: none;font-size: 16px;\"><\/span><\/section>\n<section style=\"margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;\"><span style=\"font-family: Cambria;font-variant: normal;text-transform: none;\">\u5728\u968f\u673a\u7ed3\u6784\u751f\u6210\u8fc7\u7a0b\u4e2d\uff0c\u9759\u7535\u6548\u5e94\u53ef\u4ee5\u5bf9\u7ed3\u6784\u7684\u5f62\u6210\u548c\u6027\u8d28\u4ea7\u751f\u91cd\u8981\u5f71\u54cd\uff0c\u6bd4\u5982\uff1a<\/span>    <\/span><o:page><\/o:page><\/section>\n<section style=\"margin-left: 36pt;text-indent: -24pt;margin-top: 8px;margin-bottom: 0px;line-height: 1.6em;\"><span style=\"font-size: 16px;font-family: Cambria;font-variant: normal;text-transform: 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