{"id":4758,"date":"2021-05-25T15:07:37","date_gmt":"2021-05-25T07:07:37","guid":{"rendered":"https:\/\/fastonetech.com\/blog\/?p=4758"},"modified":"2023-07-25T10:51:47","modified_gmt":"2023-07-25T02:51:47","slug":"wiki-bio-cadd","status":"publish","type":"post","link":"https:\/\/fastonetech.com\/blog\/wiki-bio-cadd\/","title":{"rendered":"CADD\u5728\u836f\u7269\u53d1\u73b0\u7684\u5e94\u7528"},"content":{"rendered":"\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"293\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/01\/1673425397-1-1024x293.jpg\" alt=\"\" class=\"wp-image-4233\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/01\/1673425397-1-1024x293.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/01\/1673425397-1-300x86.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/01\/1673425397-1-768x219.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/01\/1673425397-1.jpg 1050w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u672c\u7bc7\u6765\u8bf4\u4e0bCADD\u5bf9\u836f\u7269\u8bbe\u8ba1\u9886\u57df\u4ea7\u751f\u4e86\u91cd\u5927\u5f71\u54cd\u3002\u6b64\u5916\uff0cCADD\u4e0e\u4eba\u5de5\u667a\u80fd\uff08AI\uff09\u3001\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u548c\u6df1\u5ea6\u5b66\u4e60\uff08DL\uff09\u6280\u672f\u76f8\u7ed3\u5408\uff0c\u5904\u7406\u5927\u91cf\u751f\u7269\u6570\u636e\uff0c\u51cf\u5c11\u4e86\u4e0e\u836f\u7269\u5f00\u53d1\u8fc7\u7a0b\u76f8\u5173\u7684\u65f6\u95f4\u548c\u6210\u672c\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>1.\u6982\u8ff0<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u8bbe\u8ba1\uff08CADD\uff09\u7ed3\u5408\u4e86\u5404\u79cd\u8ba1\u7b97\u673a\u5de5\u5177\uff0c\u4ee5\u8bc6\u522b\u548c\u5f00\u53d1\u6709\u524d\u9014\u7684lead\u3002CADD\u5305\u62ec\u8ba1\u7b97\u5316\u5b66\u3001\u5206\u5b50\u5efa\u6a21\u3001\u5206\u5b50\u8bbe\u8ba1\u548c\u5408\u7406\u7684\u836f\u7269\u8bbe\u8ba1\u3002\u5728\u5f53\u4eca\u7684\u5927\u6570\u636e\u73af\u5883\u4e2d\uff0c\u8bbf\u95ee\u5927\u91cf\u6570\u636e\u5e76\u4e0d\u80fd\u4fdd\u8bc1\u83b7\u5f97\u9002\u7528\u7684\u9884\u6d4b\u6a21\u578b\u3002\u4e3a\u4e86\u9884\u6d4b\u6cbb\u7597\u6548\u679c\u548c\u526f\u4f5c\u7528\uff0c\u5fc5\u987b\u5f00\u53d1\u7cfb\u7edf\u5730\u89e3\u51b3\u5927\u91cf\u3001\u591a\u7ef4\u548c\u7a00\u758f\u6570\u636e\u6e90\u7684\u6280\u672f\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>1.1 \u8ba1\u7b97\u673a\u8f85\u52a9\u836f\u7269\u8bbe\u8ba1<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">CADD\u57fa\u4e8e\u86cb\u767d\u8d28\u6216\u914d\u4f53\u76843D\u7ed3\u6784\u7684\u53ef\u7528\u6027\uff0c\u5229\u7528\u4e24\u79cd\u4e0d\u540c\u7684\u6280\u672f\u8fdb\u884c\u836f\u7269\u53d1\u73b0\uff1a\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\uff08SBDD\uff09\u548c\u57fa\u4e8e\u914d\u4f53\u7684\u836f\u7269\u8bbe\u8ba1\uff08LBDD\uff09\uff08\u56fe1\uff09\u3002\u5728\u67d0\u4e9b\u60c5\u51b5\u4e0b\uff0c\u4e24\u79cd\u6280\u672f\u7684\u6574\u5408\u5728\u67e5\u627e\u5148\u5bfc\u5206\u5b50\u65b9\u9762\u663e\u793a\u51fa\u826f\u597d\u7684\u51c6\u786e\u6027\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"648\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975271-1-1024x648.jpg\" alt=\"\" class=\"wp-image-4759\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975271-1-1024x648.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975271-1-300x190.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975271-1-768x486.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975271-1.jpg 1080w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\" style=\"text-align:center\">\u56fe1 -CADD\u6982\u89c8<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>1.1.1 SBDD<\/strong>\n<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u8bbe\u8ba1\uff08SBDD\uff09\uff1a\u968f\u7740\u8d8a\u6765\u8d8a\u591a\u751f\u7269\u5206\u5b50\u7684\u4e09\u7ef4\u7ed3\u6784\u7684\u516c\u5f00\uff0cSBDD\u5728\u836f\u7269\u53d1\u73b0\u548c\u8bbe\u8ba1\u65b9\u9762\u7684\u65b0\u65f6\u4ee3\u5df2\u7ecf\u5f00\u59cb\u3002SBDD\u5df2\u6210\u4e3a\u5236\u836f\u884c\u4e1a\u4e2d\u751f\u6210\u548c\u4f18\u5316\u914d\u4f53\u7684\u53ef\u80fd\u624b\u6bb5\u3002\u9776\u6807\u7684\u8bc6\u522b\u3001\u7ed3\u5408\u4f4d\u70b9\u7684\u9274\u5b9a\u3001\u5206\u5b50\u5bf9\u63a5\u3001\u865a\u62df\u7b5b\u9009\u548c\u5206\u5b50\u52a8\u529b\u5b66\u662fSBDD\u7684\u57fa\u672c\u6b65\u9aa4\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><em><strong>1.1.1.1\u9776\u6807\u51c6\u5907<\/strong><\/em><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u51c6\u5907\u9776\u70b9\u5927\u5206\u5b50\u7ed3\u6784\u662fSBDD\u4e2d\u6700\u5173\u952e\u7684\u4e00\u6b65\u3002\u7531\u4e8eX\u5c04\u7ebf\u548cNMR\u7ed3\u6784\u89e3\u6790\u6280\u672f\u7684\u5feb\u901f\u53d1\u5c55\uff0c\u6c89\u79ef\u5728\u86cb\u767d\u8d28\u6570\u636e\u5e93\uff08PDB\uff09\u4e2d\u7684\u86cb\u767d\u8d28\u76843D\u7ed3\u6784\u5f88\u5bb9\u6613\u83b7\u5f97\u3002\u5f53\u76ee\u6807\u86cb\u767d\u7684\u4e09\u7ef4\u7ed3\u6784\u4e0d\u53ef\u7528\u65f6\uff0c\u8ba1\u7b97\u65b9\u6cd5\uff0c\u5982\u6bd4\u8f83\u6216\u540c\u6e90\u5efa\u6a21\uff08comparative or homology modeling\uff09\u3001threading\u548cab initio\u5df2\u7ecf\u80fd\u6210\u529f\u5730\u4ece\u86cb\u767d\u8d28\u7684\u5e8f\u5217\u4e2d\u786e\u5b9a\u5176\u7ed3\u6784\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u540c\u6e90\u5efa\u6a21\u6216\u6bd4\u8f83\u5efa\u6a21<\/strong>\uff1a\u53ef\u4ee5\u4f7f\u7528\u5404\u79cd\u8ba1\u7b97\u7ed3\u6784\u9884\u6d4b\u6280\u672f\uff08\u5305\u62ec\u540c\u6e90\u6027\u5efa\u6a21\uff09\u4ece\u5176\u6c28\u57fa\u9178\u5e8f\u5217\u63a8\u65ad\u86cb\u767d\u8d283D\u7ed3\u6784\uff08\u88681\uff09\u3002\u5b83\u88ab\u8ba4\u4e3a\u662f\u7cbe\u5ea6\u6700\u9ad8\u7684\u8ba1\u7b97\u7ed3\u6784\u9884\u6d4b\u65b9\u6cd5\u3002\u5176\u4e2d\u6709\u51e0\u4e2a\u7b80\u5355\u4e14\u6613\u4e8e\u9075\u5faa\u7684\u6b65\u9aa4\uff1a\u5bfb\u627e\u5177\u6709\u76f8\u4f3c\u5e8f\u5217\u7684\u7ed3\u6784\u6a21\u677f\u86cb\u767d\uff0c\u5bf9\u9f50\u5b83\u4eec\u7684\u5e8f\u5217\uff0c\u4f7f\u7528\u5bf9\u9f50\u7684\u533a\u57df\u5750\u6807\uff0c\u9884\u6d4b\u76ee\u6807\u7f3a\u5931\u7684\u539f\u5b50\u5750\u6807\uff0c\u6a21\u578b\u6784\u5efa\u548c\u7ec6\u5316\u3002NCBI\u57fa\u672c\u5c40\u90e8\u6bd4\u5bf9\u641c\u7d22\u5de5\u5177\uff08BLAST\uff09\u662f\u7528\u4e8e\u5e8f\u5217\u76f8\u4f3c\u6027\u641c\u7d22\u7684\u6700\u5e7f\u6cdb\u4f7f\u7528\u7684\u751f\u7269\u4fe1\u606f\u5b66\u5e8f\u5217\u6bd4\u5bf9\u5de5\u5177\u4e4b\u4e00\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"751\" height=\"1024\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975413-\u56fe2-751x1024.jpg\" alt=\"\" class=\"wp-image-4760\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975413-\u56fe2-751x1024.jpg 751w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975413-\u56fe2-220x300.jpg 220w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975413-\u56fe2-768x1047.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975413-\u56fe2.jpg 990w\" sizes=\"auto, (max-width: 751px) 100vw, 751px\" \/><figcaption> \u88681 \u540c\u6e90\u5efa\u6a21\u7684\u5e38\u7528\u7ed3\u6784\u9884\u6d4b\u5de5\u5177\u53ca\u5176\u9884\u6d4b\u65b9\u6cd5 <\/figcaption><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>Fold recognition or threading<\/strong>\uff1a\u7528\u4e8e\u5bfb\u627e\u5177\u6709\u53ef\u6bd4\u6298\u53e0\u4f46\u6ca1\u6709\u5e8f\u5217\u76f8\u4f3c\u6027\u7684\u86cb\u767d\u8d28\u3002\u4e00\u4e2a\u5df2\u77e5\u7684\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u5e8f\u5217\u88ab\u611f\u5174\u8da3\u7684\u76ee\u6807\u7684\u67e5\u8be2\u5e8f\u5217\u6240\u53d6\u4ee3\uff0c\u5bf9\u4e8e\u8be5\u7ed3\u6784\u662f\u672a\u77e5\u7684\u3002\u7136\u540e\u7528\u5404\u79cd\u8bc4\u5206\u7cfb\u7edf\u5bf9\u4ea7\u751f\u7684\"threaded\"\u7ed3\u6784\u8fdb\u884c\u8bc4\u4f30\u3002\u5bf9\u6bcf\u4e2a\u6570\u636e\u5e93\u7684\u7ecf\u9a8c\u786e\u5b9a\u7684\u4e09\u7ef4\u7ed3\u6784\u91cd\u590d\u8fd9\u4e00\u8fc7\u7a0b\uff0c\u63d0\u4f9b\u4e0e\u67e5\u8be2\u5e8f\u5217\u6700\u5339\u914d\u7684\u7ed3\u6784\uff08\u88682\uff09\u3002\u5b83\u88ab\u8fd0\u7528\u4e8eSBDD\u7814\u7a76\u4e2d\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88682 threading\u65b9\u6cd5\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"990\" height=\"517\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975465-\u88682.jpg\" alt=\"\" class=\"wp-image-4761\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975465-\u88682.jpg 990w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975465-\u88682-300x157.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975465-\u88682-768x401.jpg 768w\" sizes=\"auto, (max-width: 990px) 100vw, 990px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u4ece\u5934\u6216\u4ece\u5934\u5efa\u6a21<\/strong>\uff1a\u5f53\u7ed3\u6784\u4e2d\u6ca1\u6709\u8db3\u591f\u7684\u540c\u8d28\u6027\u6765\u8fdb\u884c\u6bd4\u8f83\u5efa\u6a21\u65f6\uff0c\u5c06\u6267\u884c\u4ece\u5934\u6216\u4ece\u5934\u5efa\u6a21\uff08\u88683\uff09\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88683 \u7528\u4e8e\u4ece\u5934\u5efa\u6a21\u7684\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"988\" height=\"579\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975500-\u88683.jpg\" alt=\"\" class=\"wp-image-4763\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975500-\u88683.jpg 988w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975500-\u88683-300x176.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975500-\u88683-768x450.jpg 768w\" sizes=\"auto, (max-width: 988px) 100vw, 988px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><em>1.1.1.2\u6d3b\u6027\u7ed3\u5408\u4f4d\u70b9\u7684\u9274\u5b9a\u548c\u8868\u5f81<\/em><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u836f\u7269\u6d3b\u6027\u9700\u8981\u86cb\u767d\u8d28\u548c\u914d\u4f53\u7684\u76f8\u4e92\u4f5c\u7528\u3002\u53ea\u6709\u627e\u5230\u9ad8\u4eb2\u548c\u529b\u7ed3\u5408\u4f4d\u70b9\u624d\u6709\u53ef\u80fd\u3002\u5728\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u53d1\u73b0\u65b9\u6cd5\u4e2d\u5f00\u53d1\u65b0\u65b9\u6cd5\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u53d6\u51b3\u4e8e\u8bc6\u522b\u9776\u86cb\u767d\u4e0a\u7684\u53ef\u836f\u8154\u6216\u53e3\u888b\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">POCKET\uff0cSURFNET\uff0cQ-SITE FINDER\uff0cDoGSite Scorer server\uff0cCASTp\uff0cNSiteMatch\uff0cmetapocket\u7b49\u5de5\u5177\u662f\u7528\u4e8e\u9884\u6d4b\u9776\u70b9\u86cb\u767d\u7ed3\u5408\u4f4d\u70b9\u7684\u8ba1\u7b97\u673a\u5de5\u5177\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u627e\u5230\u7ed3\u5408\u4f4d\u70b9\u540e\uff0c\u4f7f\u7528\u8bf8\u5982Epock\uff0cTRAPP\u548cPOVME\u7b49\u5de5\u5177\u6216\u670d\u52a1\u5668\u6765\u786e\u5b9a\u7ed3\u5408\u53e3\u888b\u7684\u4f53\u79ef\uff08\u88684\uff09\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><em>1.1.1.3 \u5206\u5b50\u5bf9\u63a5<\/em><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88684 \u7ed3\u5408\u4f4d\u70b9\u9884\u6d4b\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"614\" height=\"1024\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975552-\u88684-614x1024.jpg\" alt=\"\" class=\"wp-image-4764\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975552-\u88684-614x1024.jpg 614w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975552-\u88684-180x300.jpg 180w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975552-\u88684-768x1281.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975552-\u88684.jpg 991w\" sizes=\"auto, (max-width: 614px) 100vw, 614px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u5206\u5b50\u5bf9\u63a5\u662f\u4e00\u79cd\u7528\u4e8e\u786e\u5b9a\u914d\u4f53\u5206\u5b50\u5728\u5927\u5206\u5b50\u9776\u6807\u7ed3\u5408\u4f4d\u70b9\u4e2d\u7684\u6784\u8c61\u548c\u53d6\u5411\uff08\u7edf\u79f0\u4e3a\u201c\u4f4d\u7f6e\u201d\uff09\u7684\u6280\u672f\u3002<br>\u641c\u7d22\u7b97\u6cd5\u7528\u4e8e\u751f\u6210\u59ff\u52bf\uff0c\u7136\u540e\u4f7f\u7528\u8bc4\u5206\u6280\u672f\u8fdb\u884c\u6392\u540d\u3002\u8bb8\u591a\u751f\u7269\u8fc7\u7a0b\uff0c\u5982\u4fe1\u53f7\u4f20\u9012\u3001\u7ec6\u80de\u63a7\u5236\u548c\u5176\u4ed6\u5927\u5206\u5b50\u7ec4\u88c5\uff0c\u4f9d\u8d56\u4e8e\u5206\u5b50\u8bc6\u522b\uff0c\u5982\u9176-\u5e95\u7269\u3001\u836f\u7269-\u86cb\u767d\u8d28\u3001\u836f\u7269-\u6838\u9178\u3001\u86cb\u767d\u8d28-\u6838\u9178\u548c\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u3002\u91c7\u6837\u548c\u8bc4\u5206\u662f\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u65b9\u6cd5\u7684\u4e24\u4e2a\u5173\u952e\u7ec4\u6210\u90e8\u5206\u3002<br>\u914d\u4f53\u91c7\u6837\u548c\u86cb\u767d\u8d28\u7075\u6d3b\u6027\u662f\u91c7\u6837\u7684\u4e24\u4e2a\u65b9\u9762\uff0c\u6307\u7684\u662f\u5728\u86cb\u767d\u8d28\u7ed3\u5408\u4f4d\u70b9\u9644\u8fd1\u521b\u5efa\u53ef\u80fd\u7684\u914d\u4f53\u7ed3\u5408\u65b9\u5411\/\u6784\u8c61\u3002\u8bc4\u5206\u4f7f\u7528\u7269\u7406\u65b9\u6cd5\u6216\u7ecf\u9a8c\u9884\u6d4b\u5355\u4e2a\u914d\u4f53\u53d6\u5411\/\u6784\u8c61\u7684\u7ed3\u5408\u7d27\u5bc6\u6027\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88685 \u5bf9\u63a5\u5de5\u5177\/\u8f6f\u4ef6\u7684\u6e05\u5355<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"955\" height=\"1024\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975618-\u88686-955x1024.jpg\" alt=\"\" class=\"wp-image-4765\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975618-\u88686-955x1024.jpg 955w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975618-\u88686-280x300.jpg 280w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975618-\u88686-768x823.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975618-\u88686.jpg 1080w\" sizes=\"auto, (max-width: 955px) 100vw, 955px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u86cb\u767d\u8d28-\u914d\u4f53\u5bf9\u63a5\u7684\u5206\u7c7b\u65b9\u6cd5\u6709\u51e0\u79cd\u3002\n<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u6839\u636e\u86cb\u767d\u8d28\u7075\u6d3b\u6027\uff0c\u65b9\u6cd5\u5206\u4e3a\u56db\u7c7b\uff1a<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u8f6f\u5bf9\u63a5\uff1a<\/strong>\u5728\u5bf9\u63a5\u6a21\u62df\u4e2d\uff0c\u5b83\u653e\u677e\u4e86\u539f\u5b50\u95f4Vander Waals\u63a5\u89e6\uff0c\u5141\u8bb8\u914d\u4f53\u548c\u86cb\u767d\u8d28\u4e4b\u95f4\u7565\u6709\u91cd\u53e0\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u4fa7\u94fe\u7075\u6d3b\u6027\uff1a<\/strong>\u65e9\u671f\u7684\u7814\u7a76\u4e4b\u4e00\u662fLeach\u7684\u914d\u4f53\u5bf9\u63a5\u65b9\u6cd5\uff0c\u8be5\u65b9\u6cd5\u4f7f\u7528\u65cb\u8f6c\u4f53\u5e93\u6765\u7ed3\u5408\u79bb\u6563\u7684\u4fa7\u94fe\u7075\u6d3b\u6027\u3002\u4ece\u90a3\u65f6\u8d77\uff0c\u5df2\u7ecf\u63d0\u51fa\u4e86\u4e00\u7cfb\u5217\u65b0\u6280\u672f\uff0c\u7528\u4e8e\u5728\u914d\u4f53\u5bf9\u63a5\u4e2d\u6dfb\u52a0\u8fde\u7eed\u6216\u79bb\u6563\u7684\u4fa7\u94fe\u7075\u6d3b\u6027\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u5206\u5b50\u5f1b\u8c6b\uff1a<\/strong>\u7b2c\u4e09\u79cd\u65b9\u6cd5\u8003\u8651\u86cb\u767d\u8d28\u7684\u67d4\u97e7\u6027\uff0c\u901a\u8fc7\u4f7f\u7528\u521a\u4f53\u5bf9\u63a5\u5c06\u914d\u4f53\u5f15\u5165\u7ed3\u5408\u4f4d\u70b9\uff0c\u7136\u540e\u677e\u5f1b\u86cb\u767d\u8d28\u4e3b\u94fe\u548c\u9644\u8fd1\u7684\u4fa7\u94fe\u539f\u5b50\u3002\u521d\u59cb\u521a\u4f53\u5bf9\u63a5\u5141\u8bb8\u86cb\u767d\u8d28\u548c\u63d2\u5165\u7684\u914d\u4f53\u53d6\u5411\/\u6784\u8c61\u4e4b\u95f4\u7684\u539f\u5b50\u51b2\u7a81\uff0c\u4ee5\u9002\u5e94\u86cb\u767d\u8d28\u6784\u8c61\u5dee\u5f02\u3002\u4f7f\u7528\u8499\u7279\u5361\u7f57\uff08MC\uff09\u6a21\u62df\uff0c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u6216\u5176\u4ed6\u65b9\u6cd5\u677e\u5f1b\u6216\u6700\u5c0f\u5316\u590d\u5408\u7269\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u86cb\u767d\u8d28\u96c6\u5408\u5bf9\u63a5\uff1a<\/strong>\u6dfb\u52a0\u86cb\u767d\u8d28\u67d4\u97e7\u6027\u7684\u6700\u5e7f\u6cdb\u4f7f\u7528\u7684\u65b9\u6cd5\u6d89\u53ca\u86cb\u767d\u8d28\u7ed3\u6784\u7684\u96c6\u5408\uff0c\u4ee5\u53cd\u6620\u5404\u79cd\u6784\u8c61\u53d8\u5316\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u6839\u636e\u914d\u4f53\u91c7\u6837\uff0c\u65b9\u6cd5\u5206\u4e3a\u4e24\u7c7b\uff1a<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u6709\u4e24\u79cd\u914d\u4f53\u91c7\u6837\u7b97\u6cd5\uff1a\u7cfb\u7edf\u641c\u7d22\u548c\u968f\u673a\u7b97\u6cd5\uff08\u88686\uff09\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88686\u4f7f\u7528\u968f\u673a\u6216\u7cfb\u7edf\u641c\u7d22\u7b97\u6cd5\u7684\u8f6f\u4ef6\/\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"883\" height=\"447\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975690-\u88685.jpg\" alt=\"\" class=\"wp-image-4767\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975690-\u88685.jpg 883w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975690-\u88685-300x152.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975690-\u88685-768x389.jpg 768w\" sizes=\"auto, (max-width: 883px) 100vw, 883px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u7cfb\u7edf\u641c\u7d22\uff1a\u5bf9\u4e8e\u7075\u6d3b\u7684\u914d\u4f53\u5bf9\u63a5\uff0c\u901a\u5e38\u4f7f\u7528\u7cfb\u7edf\u641c\u7d22\u6280\u672f\uff0c\u901a\u8fc7\u63a2\u7d22\u914d\u4f53\u7684\u6240\u6709\u81ea\u7531\u5ea6\u6765\u521b\u5efa\u6240\u6709\u6f5c\u5728\u7684\u914d\u4f53\u7ed3\u5408\u6784\u8c61\u3002\n<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u968f\u673a\u7b97\u6cd5\uff1a\u901a\u8fc7\u5728\u6784\u8c61\u7a7a\u95f4\u548c\u914d\u4f53\u7684\u5e73\u79fb\/\u65cb\u8f6c\u7a7a\u95f4\u7684\u6bcf\u4e00\u6b65\u5bf9\u914d\u4f53\u8fdb\u884c\u968f\u673a\u4fee\u6539\uff0c\u5728\u968f\u673a\u7b97\u6cd5\u4e2d\u5bf9\u914d\u4f53\u7ed3\u5408\u53d6\u5411\u548c\u6784\u8c61\u8fdb\u884c\u91c7\u6837\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u6839\u636e\u8bc4\u5206\u529f\u80fd\uff0c\u65b9\u6cd5\u5206\u4e3a\u4e09\u7c7b\uff1a<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5bf9\u63a5\u5206\u6570\u662f\u57fa\u4e8e\u8bc4\u4f30\u590d\u5408\u4f53\u80fd\u91cf\u4eb2\u548c\u529b\u7684\u8bc4\u5206\u51fd\u6570\u7684\u8ba1\u7b97\u3002\u8fd9\u4e9b\u8bc4\u5206\u51fd\u6570\u53ef\u4ee5\u5728\u5206\u5b50\u529b\u5b66\u3001\u7ecf\u9a8c\u6570\u636e\u3001\u4e13\u4e1a\u77e5\u8bc6\u6216\u5171\u8bc6\u5e93\u4e0a\u627e\u5230\u3002\u5171\u8bc6\u8bc4\u5206\uff08Consensus scoring\uff09\u662f\u4e00\u79cd\u901a\u8fc7\u7ec4\u5408\u51e0\u79cd\u8bc4\u5206\u7b97\u6cd5\u7684\u7ed3\u679c\u6765\u9884\u6d4b\u5316\u5408\u7269\u5bf9\u7279\u5b9a\u9776\u6807\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u7684\u65b9\u6cd5\u3002\u6839\u636e\u63a8\u5bfc\u65b9\u6cd5\u5206\u4e3a\u4e09\u4e2a\u57fa\u672c\u7c7b\u522b\uff1a\u57fa\u4e8e\u529b\u573a\u3001\u57fa\u4e8e\u7ecf\u9a8c\u548c\u57fa\u4e8e\u77e5\u8bc6\u7684\u8bc4\u5206\u51fd\u6570\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u529b\u573a\uff08FF\uff09\u8bc4\u5206\u51fd\u6570\uff1a\u57fa\u4e8e\u914d\u4f53\u7ed3\u5408\u80fd\u5206\u89e3\u4e3a\u5355\u4e2a\u76f8\u4e92\u4f5c\u7528\u9879\uff0c\u4f8b\u5982\u8303\u5fb7\u534e\uff08VDW\uff09\u80fd\u91cf\uff0c\u9759\u7535\u80fd\uff0c\u952e\u62c9\u4f38\/\u5f2f\u66f2\/\u626d\u8f6c\u80fd\u7b49\uff0c\u4f7f\u7528\u4e00\u7ec4\u6d3e\u751f\u7684\u529b\u573a\u53c2\u6570\uff0c\u4f8b\u5982AMBER\u6216CHARMM\u529b\u573a\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u7ecf\u9a8c\u8bc4\u5206\u51fd\u6570\uff1a\u914d\u5408\u7269\u7684\u7ed3\u5408\u80fd\u5f97\u5206\u662f\u901a\u8fc7\u5c06\u51e0\u4e2a\u52a0\u6743\u7ecf\u9a8c\u80fd\u9879\uff08\u5982VDW\u80fd\uff0c\u9759\u7535\u80fd\uff0c\u6c22\u952e\u80fd\uff0c\u8131\u6eb6\u5242\u5316\u9879\uff0c\u71b5\u9879\uff0c\u758f\u6c34\u6027\u9879\u7b49\uff09\u76f8\u52a0\u5f97\u51fa\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u57fa\u4e8e\u77e5\u8bc6\u7684\u8bc4\u5206\u51fd\u6570\uff1a\u76f4\u63a5\u4ece\u5b9e\u9a8c\u786e\u5b9a\u7684\u86cb\u767d\u8d28\u914d\u4f53\u590d\u5408\u7269\u4e2d\u7684\u7ed3\u6784\u4fe1\u606f\u751f\u6210\u5e73\u5747\u529b\u7684\u7535\u4f4d\uff0c\u7531\u73bb\u5c14\u5179\u66fc\u53cd\u6bd4\u5173\u7cfb\u63cf\u8ff0\u4e3a\u57fa\u4e8e\u77e5\u8bc6\u7684\u8bc4\u5206\u51fd\u6570\u63d0\u4f9b\u57fa\u7840\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><em>1.1.1.4 \u865a\u62df\u7b5b\u9009\uff08VS\uff09<\/em><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5728\u8ba1\u7b97\u673a\u4e2d\uff0c\u4ece\u5316\u5b66\u6570\u636e\u5e93\u4e2d\u9009\u62e9\u6709\u5e0c\u671b\u7684\u5316\u5408\u7269\u7684\u65b9\u6cd5\u88ab\u79f0\u4e3a\u865a\u62df\u7b5b\u9009\uff0c\u5e76\u4e14\u53ef\u4ee5\u88ab\u8ba4\u4e3a\u662f\u5b9e\u9a8c\u751f\u7269\u5b66\u8bc4\u4f30\u65b9\u6cd5\u7684\u8ba1\u7b97\u673a\u5316\u7b49\u6548\u7269\uff0c\u5982\u9ad8\u901a\u91cf\u7b5b\u9009\uff08HTS\uff09\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">VS\u5206\u4e3a\u4e24\u7c7b\uff1a\uff08i\uff09\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\uff08SBVS\uff09\u548c\uff08ii\uff09\u57fa\u4e8e\u914d\u4f53\u7684\u865a\u62df\u7b5b\u9009\uff08LBVS\uff09\uff08\u56fe2\uff09\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"585\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975749-\u56fe2-1-1024x585.jpg\" alt=\"\" class=\"wp-image-4768\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975749-\u56fe2-1-1024x585.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975749-\u56fe2-1-300x171.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975749-\u56fe2-1-768x439.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975749-\u56fe2-1.jpg 1080w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\" style=\"text-align:center\">\u56fe2 \u57fa\u4e8e\u7ed3\u6784\u548c\u57fa\u4e8e\u914d\u4f53\u7684\u865a\u62df\u7b5b\u9009\u6982\u8ff0<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u57fa\u4e8e\u7ed3\u6784\u7684\u865a\u62df\u7b5b\u9009\uff08SBVS\uff09<\/strong>\uff1a\u8fd9\u662f\u4e00\u79cd\u57fa\u4e8e\u8ba1\u7b97\u673a\u7684\u65b9\u6cd5\uff0c\u7528\u4e8e\u5728\u65e9\u671f\u836f\u7269\u5f00\u53d1\u9879\u76ee\u4e2d\u9488\u5bf9\u7279\u5b9a\u6cbb\u7597\u9776\u70b9\u641c\u7d22\u5316\u5408\u7269\u5e93\u4e2d\u7684\u65b0\u578b\u751f\u7269\u6d3b\u6027\u5316\u5408\u7269\u3002SBVS\u4e2d\u7684\u5316\u5408\u7269\u6570\u636e\u5e93\u505c\u9760\u5728\u9884\u5b9a\u7684\u9776\u6807\u7ed3\u5408\u4f4d\u70b9\u3002\u9664\u4e86\u9884\u6d4b\u7ed3\u5408\u6a21\u5f0f\u5916\uff0cSBVS\u8fd8\u4e3a\u5bf9\u63a5\u7684\u5206\u5b50\u5206\u914d\u6392\u540d\u3002\u8be5\u8bc4\u7ea7\u53ef\u4ee5\u7528\u4f5c\u9009\u62e9\u6709\u524d\u9014\u7684\u5206\u5b50\u7684\u552f\u4e00\u6807\u51c6\uff0c\u4e5f\u53ef\u4ee5\u4e0e\u5176\u4ed6\u8bc4\u4f30\u65b9\u6cd5\u7ed3\u5408\u4f7f\u7528\u3002\u8fdb\u884c\u5b9e\u9a8c\u4ee5\u786e\u5b9a\u6240\u7814\u7a76\u5206\u5b50\u9776\u6807\u4e0a\u6307\u793a\u836f\u7269\u7684\u751f\u7269\u6d3b\u6027\u3002SBVS\u5305\u62ec\u56db\u4e2a\u6b65\u9aa4\uff1a\uff08i\uff09\u5206\u5b50\u9776\u6807\u51c6\u5907\uff08ii\uff09\u5316\u5408\u7269\u6570\u636e\u5e93\u9009\u62e9\uff08iii\uff09\u5206\u5b50\u5bf9\u63a5\u548c\uff08iv\uff09\u5bf9\u63a5\u540e\u5206\u6790\u3002\n<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88687 \u7528\u4e8e\u4ee5\u56fe\u5f62\u65b9\u5f0f\u663e\u793aSBVS\u548c\u5206\u5b50\u5bf9\u63a5\u7ed3\u679c\u7684\u7a0b\u5e8f<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"873\" height=\"984\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975806-\u88687.jpg\" alt=\"\" class=\"wp-image-4769\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975806-\u88687.jpg 873w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975806-\u88687-266x300.jpg 266w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975806-\u88687-768x866.jpg 768w\" sizes=\"auto, (max-width: 873px) 100vw, 873px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u57fa\u4e8e\u914d\u4f53\u7684\u865a\u62df\u7b5b\u9009\uff08LBVS\uff09<\/strong>\uff1a\u901a\u8fc7\u91c7\u7528\u79f0\u4e3a\u57fa\u4e8e\u914d\u4f53\u7684\u865a\u62df\u7b5b\u9009\u7684\u8ba1\u7b97\u6280\u672f\uff0c\u53ef\u4ee5\u6839\u636e\u6709\u6548\u7ed3\u5408\u5230\u9776\u6807\u7684\u914d\u4f53\u7684\u4fe1\u606f\u751f\u6210\u9776\u86cb\u767d\u7684\u6a21\u578b\u3002\u4e4b\u540e\uff0c\u4f7f\u7528\u8be5\u6a21\u578b\u9884\u6d4b\u65b0\u914d\u4f53\u4e0e\u9776\u6807\u7ed3\u5408\u7684\u53ef\u80fd\u6027\u3002LBVS\u662f\u552f\u4e00\u6ca1\u6709\u9776\u86cb\u767d3D\u7ed3\u6784\u7684\u65b9\u6cd5\u3002LBVS\u8bd5\u56fe\u4f7f\u7528\u5df2\u77e5\u7684\u6d3b\u6027\u5316\u5b66\u7269\u8d28\u4f5c\u4e3a\u8f93\u5165\u4fe1\u606f\u6765\u8bc6\u522b\u5177\u6709\u76f8\u4f3c\u5c5e\u6027\u7684\u7ed3\u6784\u591a\u6837\u5316\u7684\u5206\u5b50\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><em>1.1.1.5 \u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df<\/em><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u8fd9\u79cd\u590d\u6742\u7684\u7269\u7406\u6280\u672f\u57fa\u4e8e\u725b\u987f\u5f15\u5bfc\u539f\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u8fd0\u52a8\u65b9\u7a0b\u3002\u5b83\u7528\u4e8e\u9884\u6d4b\u5206\u5b50\u7cfb\u7edf\u4e2d\u6bcf\u4e2a\u539f\u5b50\u76f8\u5bf9\u4e8e\u65f6\u95f4\u7684\u4f4d\u7f6e\u3002\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df\u5bf9\u4e8e\u7814\u7a76\u86cb\u767d\u8d28\u884c\u4e3a\u81f3\u5173\u91cd\u8981\u3002\u5728MD\u6a21\u62df\u4e2d\uff0c\u5316\u5b66\u952e\u548c\u952e\u89d2\u4f7f\u7528\u7b80\u5355\u7684\u865a\u62df\u5f39\u7c27\u63cf\u7ed8\uff0c\u800c\u4e8c\u9762\u89d2\u5219\u4f7f\u7528\u6b63\u5f26\u51fd\u6570\u5904\u7406\u3002GPU \u6700\u521d\u8bbe\u8ba1\u7528\u4e8e\u52a0\u901f\u89c6\u9891\u6e38\u620f\uff0c\u73b0\u5728\u6b63\u7528\u4e8e\u663e\u7740\u52a0\u901f\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3002\u5206\u5b50\u529b\u5b66\u6cca\u677e-\u73bb\u5c14\u5179\u66fc\u8868\u9762\u79ef\uff08MM \/ PBSA\uff09\uff0c\u7ebf\u6027\u76f8\u4e92\u4f5c\u7528\u80fd\uff08LIE\uff09\uff08\u548c\u81ea\u7531\u80fd\u6270\u52a8\u65b9\u6cd5\uff08FEP\uff09\u662f\u7528\u4e8e\u81ea\u7531\u80fd\u8ba1\u7b97\u7684\u4e00\u4e9bMD\u5e94\u7528\uff0c\u4ee5\u5173\u8054\u5b9e\u9a8c\u548c\u8ba1\u7b97\u7684\u5c0f\u5206\u5b50\u4e0e\u86cb\u767d\u8d28\u7684\u7ed3\u5408\u4eb2\u548c\u529b\u3002\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53ef\u4ee5\u4f7f\u7528\u725b\u987f\u7269\u7406\u5b66\u548c\u529b\u573a\uff08\u5982Amber\u6216CHARMM OPLS\uff0cGROMOS\u548c\u7c97\u7c92\u5ea6\u529b\u573a\uff08\u88688\uff09\u8ba1\u7b97\u6784\u8c61\u8f68\u8ff9\u4f5c\u4e3a\u65f6\u95f4\u7684\u51fd\u6570\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88688 MD\u4eff\u771f\u4e2d\u4f7f\u7528\u7684\u529b\u573a\u5217\u8868 <\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"411\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975840-\u56fe8-1024x411.jpg\" alt=\"\" class=\"wp-image-4770\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975840-\u56fe8-1024x411.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975840-\u56fe8-300x120.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975840-\u56fe8-768x308.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975840-\u56fe8-545x220.jpg 545w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975840-\u56fe8.jpg 1080w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>AMBER\uff08\u5177\u6709\u80fd\u91cf\u7ec6\u5316\u7684\u8f85\u52a9\u6a21\u578b\u6784\u5efa\uff09<\/strong>\uff1aAMBER\u662f\u4e00\u7ec4\u5206\u5b50\u6a21\u62df\u7a0b\u5e8f\u548c\u4e00\u7ec4\u7528\u4e8e\u6a21\u62df\u751f\u7269\u5206\u5b50\u7684\u5206\u5b50\u673a\u68b0\u529b\u573a\u3002Peter Kollman\u7684\u5c0f\u7ec4\u57281970\u5e74\u4ee3\u540e\u671f\u5728\u52a0\u5dde\u5927\u5b66\u65e7\u91d1\u5c71\u5206\u6821\u5f00\u53d1\u4e86\u8fd9\u79cd\u65b9\u6cd5\uff0c\u4ee5\u7814\u7a76\u5404\u79cd\u5206\u5b50\uff0c\u5982\u86cb\u767d\u8d28\uff0cDNA\uff0cRNA\uff0c\u78b3\u6c34\u5316\u5408\u7269\uff0c\u6709\u673a\u5206\u5b50\uff0c\u86cb\u767d\u8d28\u6a21\u62df\u7269\uff0c\u8102\u8d28\u548c\u6c1f\u5316\u82b3\u9999\u65cf\u6c28\u57fa\u9178\u3002\u4e3a\u4e86\u65bd\u52a0\u5206\u5b50\u5bf9\u79f0\u6027\uff0c\u5728\u5168\u539f\u5b50\u539f\u5b50\u8f85\u52a9\u6a21\u578b\u6784\u5efa\u4e0e\u80fd\u91cf\u7ec6\u5316\uff08AMBER\uff09\u7cfb\u5217\u529b\u573a\u4e2d\uff0c\u90e8\u5206\u7535\u8377\u88ab\u5206\u914d\u5177\u6709\u9759\u7535\u8868\u9762\u7535\u4f4d\u3002\n<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>CHARMM\uff08\u54c8\u4f5b\u5927\u5b66\u5927\u5206\u5b50\u529b\u5b66\u5316\u5b66\uff09<\/strong>\uff1aCHARMM\u7a0b\u5e8f\u6700\u521d\u7531\u54c8\u4f5b\u5927\u5b66\u7684Martin Karplus\u6559\u6388\u5c0f\u7ec4\u5f00\u53d1\uff0c\u8be5\u5c0f\u7ec4\u534f\u8c03\u7ecf\u9a8c\u529b\u573a\u53c2\u6570\u5316\u7684\u52aa\u529b\u3002\u5b83\u5177\u6709\u9488\u5bf9\u5404\u79cd\u5206\u5b50\u53c2\u6570\u5316\u7684\u7279\u5b9a\u529b\u573a\u3002CHARMM\u529b\u573a\u4e2d\u7684\u90e8\u5206\u7535\u8377\u901a\u5e38\u9002\u5408\u4ece\u5934\u8ba1\u7b97\u7684\u5c3a\u5ea6\u80fd\u91cf\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>OPLS\uff08\u6db2\u4f53\u6a21\u62df\u7684\u4f18\u5316\u7535\u4f4d\uff09<\/strong>\uff1a\u4e0e\u5b9e\u9a8c\u7ed3\u679c\u76f8\u6bd4\uff0cOPLS\u529b\u573a\u5728\u9884\u6d4b\u8499\u7279\u5361\u7f57\u6a21\u62df\u83b7\u5f97\u7684\u7ed3\u6784\u548c\u70ed\u529b\u5b66\u7279\u6027\u65b9\u9762\u8868\u73b0\u51fa\u51c6\u786e\u6027\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>OPLS-AA\u529b\u573a<\/strong>\uff0c\u7528\u4e8e\u91cd\u73b0\u5c0f\u5206\u5b50\u7684\u91cf\u5b50\u529b\u5b66\u6784\u8c61\u80fd\u91cf\u5206\u5e03\u3002\u6b64\u5916\uff0c\u5b83\u8fd8\u4eceAMBER\u4e2d\u83b7\u5f97\u4e86\u51e0\u4e2a\u7c98\u7ed3\u53c2\u6570\u3002  <\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>GROMOS\uff08\u683c\u7f57\u5b81\u6839\u5206\u5b50\u6a21\u62df\uff09<\/strong>\uff1aGROMOS\u662f\u4e00\u79cd\u7528\u4e8e\u7814\u7a76\u751f\u7269\u5206\u5b50\u7cfb\u7edf\u7684\u5206\u5b50\u52a8\u529b\u5b66\u7684\u591a\u7528\u9014\u8ba1\u7b97\u673a\u6a21\u62df\u5de5\u5177\u3002\u5b83\u8fd8\u5177\u6709\u5185\u7f6e\u529b\u573a\uff0c\u5305\u62ec\u86cb\u767d\u8d28\u3001\u6838\u82f7\u9178\u3001\u7cd6\u548c\u5176\u4ed6\u5206\u5b50\u3002\u5b83\u53ef\u7528\u4e8e\u6a21\u62df\u5404\u79cd\u5316\u5b66\u548c\u7269\u7406\u7cfb\u7edf\uff0c\u5305\u62ec\u73bb\u7483\u3001\u6db2\u6676\u3001\u805a\u5408\u7269\u3001\u6676\u4f53\u548c\u751f\u7269\u5206\u5b50\u6eb6\u6db2\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u7c97\u7c92\u5ea6\u529b\u573a\uff08CG\uff09<\/strong>\uff1aCG\u529b\u573a\u901a\u8fc7\u51cf\u5c11\u6a21\u578b\u4e2d\u7684\u81ea\u7531\u5ea6\u6570\u6765\u964d\u4f4e\u8ba1\u7b97\u7684\u8ba1\u7b97\u6210\u672c\uff0c\u4ece\u800c\u5141\u8bb8\u5bf9\u66f4\u5927\u7684\u7cfb\u7edf\u8fdb\u884c\u66f4\u957f\u65f6\u95f4\u7684\u4eff\u771f\u3002\u7c97\u7c92\u5ea6\uff08CG\uff09\u6a21\u578b\u6709\u4e24\u79cd\u5e38\u89c4\u65b9\u6cd5\uff1a\u81ea\u4e0b\u800c\u4e0a\u548c\u81ea\u4e0a\u800c\u4e0b\u3002\u8bb8\u591a\u5316\u5408\u7269\u7684\u6781\u6027\u76f8\u548c\u975e\u6781\u6027\u76f8\u4e4b\u95f4\u7684\u81ea\u7531\u80fd\u5206\u914d\u662fCGMartini\u529b\u573a\u7684\u57fa\u7840\u3002Martini\u529b\u573a\u4e5f\u662f\u4e0e\u539f\u5b50\u6a21\u578b\u5bc6\u5207\u5408\u4f5c\u5f00\u53d1\u7684\uff0c\u7279\u522b\u662f\u5728\u675f\u7f1a\u76f8\u4e92\u4f5c\u7528\u65b9\u9762\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>1.1.2 LBDD<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5728\u6ca1\u6709\u5173\u4e8e\u53d7\u4f53\u76843D\u4fe1\u606f\u7684\u60c5\u51b5\u4e0b\uff0c\u53ef\u4f7f\u7528\u57fa\u4e8e\u914d\u4f53\u7684\u836f\u7269\u8bbe\u8ba1\u3002\u8be5\u6280\u672f\u4f9d\u8d56\u4e8e\u4e0e\u611f\u5174\u8da3\u7684\u751f\u7269\u9776\u6807\u7ed3\u5408\u7684\u5206\u5b50\u77e5\u8bc6\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e0e\u9776\u6807\u7ed3\u5408\u7684\u5df2\u77e5\u914d\u4f53\u7684\u5316\u5b66\u6307\u7eb9\u56fe\u8c31\u7528\u4e8e\u5206\u5b50\u76f8\u4f3c\u6027\u65b9\u6cd5\uff0c\u4ee5\u4f7f\u7528\u5206\u5b50\u5e93\u8fdb\u884c\u7b5b\u9009\u6765\u9274\u5b9a\u5177\u6709\u76f8\u4f3c\u6307\u7eb9\u7684\u5316\u5408\u7269\uff08\u88689\uff09\u3002\u914d\u4f53\u76f8\u4f3c\u6027\u641c\u7d22\u65b9\u6cd5\u662f\u6709\u6548\u7684\uff0c\u56e0\u4e3a\u7ed3\u6784\u76f8\u5173\u7684\u5316\u5408\u7269\u5177\u6709\u76f8\u5f53\u7684\u7ed3\u5408\u7279\u6027\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u88689 \u5c0f\u5206\u5b50\u6570\u636e\u5e93<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"865\" height=\"865\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975881-\u56fe9.jpg\" alt=\"\" class=\"wp-image-4771\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975881-\u56fe9.jpg 865w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975881-\u56fe9-150x150.jpg 150w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975881-\u56fe9-300x300.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975881-\u56fe9-768x768.jpg 768w\" sizes=\"auto, (max-width: 865px) 100vw, 865px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>QSAR\u548c\u836f\u6548\u56e2\u662fLBDD\u7684\u4e24\u79cd\u65b9\u6cd5\u3002<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><em>1.1.2.1 QSAR<\/em><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">QSAR\u662f\u4e00\u79cd\u8ba1\u7b97\u673a\u5316\u7684\u7edf\u8ba1\u5de5\u5177\uff0c\u7528\u4e8e\u89e3\u91ca\u89c2\u5bdf\u5230\u7684\u7531\u66ff\u6362\u4ea7\u751f\u7684\u7ed3\u6784\u53d8\u5316\uff08\u886810\uff09\u3002\u8fd9\u4e9b\u6a21\u578b\u7528\u6570\u5b66\u65b9\u6cd5\u8bc1\u660e\u914d\u4f53\u7684\u7ed3\u6784\u7279\u6027\u5982\u4f55\u5f71\u54cd\u4e0e\u4e4b\u7ed3\u5408\u7684\u9776\u70b9\u7684\u6d3b\u6027\u53cd\u5e94\u3002\u53ef\u7528\u4e8e\u5efa\u7acbQSAR\u6a21\u578b\u7684\u5206\u5b50\u53c2\u6570\u53ef\u80fd\u5305\u62ec\u7535\u5b50\u3001\u758f\u6c34\u3001\u7acb\u4f53\u548c\u4e9a\u7ed3\u6784\u6548\u5e94\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>QSAR\u7684\u5de5\u5177\u5982\u4e0b\u3002<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u886810 QSAR\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"788\" height=\"1024\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975919-\u886810-788x1024.jpg\" alt=\"\" class=\"wp-image-4772\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975919-\u886810-788x1024.jpg 788w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975919-\u886810-231x300.jpg 231w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975919-\u886810-768x998.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975919-\u886810.jpg 870w\" sizes=\"auto, (max-width: 788px) 100vw, 788px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u8be6\u7ec6\u53c2\u6570\uff1a<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u7535\u5b50\u6548\u679c\uff1a\u7535\u79bb\u5e38\u6570\u3001\u03a3\u53d6\u4ee3\u57fa\u5e38\u6570\u3001\u5206\u5e03\u5e38\u6570\u3001\u5171\u632f\u6548\u5e94\u3001\u573a\u6548\u5e94\u3001\u5206\u5b50\u8f68\u9053\u6307\u6570\u3001\u539f\u5b50\/\u7535\u5b50\u51c0\u7535\u8377\u3001\u4eb2\u6838\u8d85\u79bb\u57df\u6027\u3001\u4eb2\u7535\u8d85\u79bb\u57df\u6027\u3001\u81ea\u7531\u57fa\u8d85\u79bb\u57df\u6027\u3001\u6700\u4f4e\u7a7a\u5206\u5b50\u8f68\u9053\u548c\u6700\u9ad8\u5360\u636e\u5206\u5b50\u8f68\u9053\u7684\u80fd\u91cf\u3001\u524d\u6cbf\u539f\u5b50-\u539f\u5b50\u6781\u5316\u7387\u3001\u5206\u5b50\u95f4\u5e93\u4ed1\u76f8\u4e92\u4f5c\u7528\u80fd\u3001\u7531\u4e00\u7ec4\u7535\u8377\u5728\u70b9\uff08A\uff09\u5904\u4ea7\u751f\u7684\u7535\u573a\u5206\u5b50\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u758f\u6c34\u53c2\u6570\uff1a\u5206\u914d\u7cfb\u6570\u3001Pi\u53d6\u4ee3\u57fa\u5e38\u6570\u3001\u6db2-\u6db2\u8272\u8c31\u4e2d\u7684Rm\u503c\u3001\u9ad8\u538b\u6db2\u76f8\u8272\u8c31\uff08HPLC\uff09\u4e2d\u7684\u6d17\u8131\u65f6\u95f4\u3001\u6eb6\u89e3\u5ea6\u3001\u6eb6\u5242\u5206\u914d\u7cfb\u6570\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u7a7a\u95f4\u6548\u5e94\uff1a\u5206\u5b50\u5185\u7a7a\u95f4\u4f4d\u963b\u6548\u5e94\u3001\u7a7a\u95f4\u4f4d\u963b\u53d6\u4ee3\u57fa\u5e38\u6570\u3001\u8d85\u5171\u8f6d\u6821\u6b63\u3001\u6469\u5c14\u4f53\u79ef\u3001\u6469\u5c14\u6298\u5c04\u7387\u3001MR \u53d6\u4ee3\u57fa\u5e38\u6570\u3001\u5206\u5b50\u91cf\u3001\u8303\u5fb7\u534e\u534a\u5f84\u539f\u5b50\u95f4\u8ddd\u79bb\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5b50\u7ed3\u6784\u6548\u5e94\uff1a\u4e09\u7ef4\u51e0\u4f55\u788e\u7247\u548c\u5206\u5b50\u6027\u8d28\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>QSAR\u7684\u6b65\u9aa4\uff08\u56fe3\uff09\u5982\u4e0b\uff1a<\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"315\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975953-\u56fe3-1024x315.jpg\" alt=\"\" class=\"wp-image-4773\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975953-\u56fe3-1024x315.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975953-\u56fe3-300x92.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975953-\u56fe3-768x236.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679975953-\u56fe3.jpg 1080w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><figcaption>QSAR\u5de5\u4f5c\u6d41 <\/figcaption><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\">\u5236\u5907\u7528\u4e8eQSAR\u5b9e\u9a8c\u7684\u5206\u5b50\uff1a\u83b7\u5f97\u4e00\u7ec4\u5728\u7c7b\u4f3c\u751f\u7269\u5b66\u6d4b\u5b9a\u4e2d\u6d4b\u8bd5\u5e76\u663e\u793a\u51fa\u5e7f\u6cdb\u4f5c\u7528\u7684\u540c\u5c5e\u914d\u4f53\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u8bad\u7ec3\u96c6\u4e2d\u63cf\u8ff0\u7b26\u7684\u9009\u62e9\uff1a\u8bc6\u522b\u5e76\u786e\u5b9a\u4e0e\u5316\u5408\u7269\u7406\u5316\u6027\u8d28\u76f8\u5173\u7684\u5206\u5b50\u63cf\u8ff0\u7b26\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u8ba1\u7b97\u8bad\u7ec3\u96c6\u4e2d\u63cf\u8ff0\u7b26\u7684\u503c\uff1a\u5c06\u5206\u5b50\u968f\u673a\u5206\u4e3a\u4e24\u7ec4\uff1a\u8bad\u7ec3\u96c6\u548c\u6d4b\u8bd5\u96c6\u3002\u4f7f\u7528\u8bad\u7ec3\u96c6\uff0c\u8bc6\u522b\u5e76\u8ba1\u7b97\u53ef\u4ee5\u89e3\u91ca\u63cf\u8ff0\u7b26\u503c\u4e0e\u751f\u7269\u6d3b\u6027\u4e4b\u95f4\u5173\u7cfb\u7684\u76f8\u5173\u7cfb\u6570\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5185\u90e8\u548c\u5916\u90e8\u9a8c\u8bc1\u8bc4\u4f30\uff1a\u4f7f\u7528\u6d4b\u8bd5\u96c6\u5206\u5b50\uff0c\u8bc4\u4f30\u7edf\u8ba1\u65b9\u6cd5\u7684\u7a33\u5b9a\u6027\u3002 <\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><em> 1.1.2.2 \u836f\u6548\u56e2\u5efa\u6a21<\/em><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u6839\u636eIUPAC\u7684\u5b9a\u4e49\uff0c\u836f\u6548\u56e2\u662f\u201c\u5b9e\u73b0\u4e0e\u7ed9\u5b9a\u751f\u7269\u9776\u6807\u7684\u6700\u4f73\u8d85\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u5e76\u89e6\u53d1\u6216\u9884\u9632\u5176\u751f\u7269\u53cd\u5e94\u6240\u9700\u7684\u7a7a\u95f4\u4f4d\u963b\u548c\u7535\u5b50\u7279\u6027\u7684\u96c6\u5408\u201d\u3002\u836f\u6548\u56e2\u662f\u5bf9\u751f\u7269\u5927\u5206\u5b50\u8bc6\u522b\u914d\u4f53\u6240\u9700\u7ed3\u6784\u7279\u6027\u7684\u62bd\u8c61\u63cf\u8ff0\uff08\u886811\uff09\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u836f\u6548\u56e2\u5efa\u6a21\u5de5\u5177\u5982\u4e0b\u3002<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u886811 \u836f\u6548\u56e2\u5efa\u6a21\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"871\" height=\"865\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976002-\u886811.jpg\" alt=\"\" class=\"wp-image-4774\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976002-\u886811.jpg 871w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976002-\u886811-150x150.jpg 150w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976002-\u886811-300x298.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976002-\u886811-768x763.jpg 768w\" sizes=\"auto, (max-width: 871px) 100vw, 871px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u836f\u6548\u56e2\u5efa\u6a21\u4e2d\u6d89\u53ca\u7684\u6b65\u9aa4\uff08\u56fe4\uff09\u5982\u4e0b\uff1a<\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"522\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976026-\u56fe4-1024x522.jpg\" alt=\"\" class=\"wp-image-4775\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976026-\u56fe4-1024x522.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976026-\u56fe4-300x153.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976026-\u56fe4-768x392.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976026-\u56fe4.jpg 1080w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\" style=\"text-align:center\">\u56fe4 \u836f\u6548\u56e2\u5efa\u6a21\u4e2d\u6d89\u53ca\u7684\u6b65\u9aa4<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u9009\u62e9\u4e00\u7ec4\u8bad\u7ec3\u914d\u4f53\uff1a\u5bf9\u4e8e\u836f\u6548\u56e2\u6a21\u578b\u5f00\u53d1\uff0c\u8bf7\u9009\u62e9\u7ed3\u6784\u591a\u6837\u5316\u7684\u5316\u5408\u7269\u7ec4\u3002\u5206\u5b50\u5217\u8868\u5e94\u5305\u62ec\u6d3b\u6027\u548c\u975e\u6d3b\u6027\u5316\u5408\u7269\uff0c\u56e0\u4e3a\u836f\u6548\u56e2\u6a21\u578b\u5fc5\u987b\u80fd\u591f\u533a\u5206\u5177\u6709\u548c\u6ca1\u6709\u751f\u7269\u6d3b\u6027\u7684\u5206\u5b50\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u6784\u8c61\u5206\u6790\uff1a\u4e3a\u6bcf\u79cd\u9009\u5b9a\u5316\u5408\u7269\u521b\u5efa\u4e00\u4e2a\u4f4e\u80fd\u91cf\u6784\u8c61\u5217\u8868\uff0c\u5176\u4e2d\u53ef\u80fd\u5305\u62ec\u751f\u7269\u6d3b\u6027\u6784\u8c61\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u5206\u5b50\u53e0\u52a0\uff1a\u53e0\u52a0\u5206\u5b50\u4f4e\u80fd\u6784\u8c61\u7684\u6240\u6709\u53ef\u80fd\u7ec4\u5408\u3002\u53ef\u4ee5\u62df\u5408\u96c6\u5408\u4e2d\u6240\u6709\u5206\u5b50\u4e2d\u76f8\u4f3c\u7684\u5b98\u80fd\u56e2\uff08\u4f8b\u5982\uff0c\u82ef\u57fa\u73af\u6216\u7fa7\u9178\u57fa\u56e2\uff09\u3002\u5047\u5b9a\u6d3b\u6027\u6784\u8c61\u662f\u5bfc\u81f4\u6700\u4f73\u62df\u5408\u7684\u6784\u8c61\u96c6\u5408\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u62bd\u8c61\uff1a\u521b\u5efa\u53e0\u52a0\u5206\u5b50\u7684\u62bd\u8c61\u8868\u793a\u3002\u4f8b\u5982\uff0c\u53e0\u52a0\u7684\u82ef\u57fa\u73af\u5728\u66f4\u6982\u5ff5\u7684\u610f\u4e49\u4e0a\u53ef\u4ee5\u79f0\u4e3a\u201c\u82b3\u9999\u73af\u201d\u836f\u6548\u56e2\u5143\u7d20\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u9a8c\u8bc1\uff1a\u836f\u6548\u56e2\u6a21\u578b\u662f\u4e00\u79cd\u5047\u8bbe\uff0c\u7528\u4e8e\u89e3\u91ca\u4e0e\u540c\u4e00\u751f\u7269\u9776\u6807\u7ed3\u5408\u7684\u4e00\u7ec4\u5316\u5408\u7269\u7684\u836f\u7406\u4f5c\u7528\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>1.2 \u836f\u7269\u8bbe\u8ba1\u548c\u836f\u7269\u53d1\u73b0\u4e2d\u7684\u4eba\u5de5\u667a\u80fd<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4eba\u5de5\u667a\u80fd\u662f\u901a\u8fc7\u673a\u5668\u6216\u8ba1\u7b97\u673a\u5bf9\u4eba\u7c7b\u667a\u80fd\u7684\u6a21\u62df\u3002\u5b83\u4eec\u901a\u5e38\u901a\u8fc7\u8bad\u7ec3\u5927\u91cf\u9884\u5148\u8bad\u7ec3\u7684\u6a21\u578b\uff0c\u5206\u6790\u76f8\u5173\u6027\u548c\u6a21\u5f0f\u7684\u4fe1\u606f\uff0c\u7136\u540e\u4f7f\u7528\u8fd9\u4e9b\u6a21\u5f0f\u8fdb\u884c\u9884\u6d4b\u6765\u5de5\u4f5c\u3002\u4eba\u5de5\u667a\u80fd\u53ef\u4ee5\u8bc6\u522bhit\u548c\u5148\u5bfc\u5316\u5408\u7269\uff0c\u66f4\u5feb\u5730\u9a8c\u8bc1\u836f\u7269\u9776\u6807\uff0c\u5e76\u4f18\u5316\u836f\u7269\u7ed3\u6784\u8bbe\u8ba1\u3002\u5b83\u8fd8\u53ef\u4ee5\u5e2e\u52a9\u9776\u5411\u86cb\u767d\u8d28\u7684 3D \u7ed3\u6784\u9884\u6d4b\u3001\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u76f8\u4e92\u4f5c\u7528\u3001\u836f\u7269\u6d3b\u6027\u548c\u4ece\u5934\u836f\u7269\u8bbe\u8ba1\uff08\u886813\uff09\u3002<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u886813 \u7528\u4e8e\u836f\u7269\u53d1\u73b0\u7684\u4eba\u5de5\u667a\u80fd\u5de5\u5177<\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"525\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976067-\u886813-1024x525.jpg\" alt=\"\" class=\"wp-image-4777\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976067-\u886813-1024x525.jpg 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976067-\u886813-300x154.jpg 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976067-\u886813-768x394.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2023\/03\/1679976067-\u886813.jpg 1080w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>2 \u7ed3\u8bba<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u4e0a\u8ff0CADD\u6280\u672f\u88ab\u5e7f\u6cdb\u8ba4\u4e3a\u5728\u6240\u6709\u60c5\u51b5\u4e0b\u90fd\u8fdc\u975e\u5b8c\u7f8e\u548c\u65e0\u6240\u4e0d\u80fd\u3002\u4e3a\u4e86\u6709\u6548\u5730\u91c7\u7528\u5f53\u524d\u7684\u8ba1\u7b97\u65b9\u6cd5\uff0c\u5fc5\u987b\u514b\u670d\u76f8\u5f53\u5927\u7684\u9650\u5236\u3002<strong>\u4eba\u5de5\u667a\u80fd\u3001\u673a\u5668\u5b66\u4e60\u548c\u6df1\u5ea6\u5b66\u4e60\u65b9\u6cd5\u53ef\u4ee5\u4e0e\u57fa\u672c\u7684CADD\u7a0b\u5e8f\u4e00\u8d77\u4f7f\u7528\uff0c\u4ee5\u63d0\u4f9b\u66f4\u51c6\u786e\u548c\u51c6\u786e\u7684\u7ed3\u679c\u3002<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\">\u672c\u6587\u8be6\u7ec6\u89e3\u91ca\u4e86\u5230\u76ee\u524d\u4e3a\u6b62\u8ba1\u7b97\u5de5\u5177\u548c\u6280\u672f\u662f\u5982\u4f55\u5e94\u7528\u4e8e\u836f\u7269\u53d1\u73b0\u548c\u5f00\u53d1\u7684\u3002\u8fd8\u63cf\u8ff0\u4e86\u836f\u7269\u53d1\u73b0\u548c\u5f00\u53d1\u8fc7\u7a0b\u4e2d\u4f7f\u7528\u7684\u5f53\u524d\u5de5\u5177\u548c\u8f6f\u4ef6\u5217\u8868\u3002<\/p>\n\n\n\n<p style=\"text-align:center\" class=\"has-text-color has-luminous-vivid-orange-color wp-block-paragraph\"><strong>-&nbsp;END&nbsp;-<\/strong><\/p>\n\n\n\n<p style=\"text-align:center\" class=\"has-text-color has-vivid-cyan-blue-color wp-block-paragraph\"><strong>\u6211\u4eec\u6709\u4e2a\u751f\u7269\/\u5316\u5b66\u8ba1\u7b97\u4e91\u5e73\u53f0<br>\u96c6\u6210\u591a\u79cdCAE\/CFD\u5e94\u7528\uff0c\u5927\u91cf\u4efb\u52a1\u591a\u8282\u70b9\u5e76\u884c<br>\u5e94\u5bf9\u77ed\u65f6\u95f4\u7206\u53d1\u6027\u9700\u6c42\uff0c\u8fde\u7f51\u5373\u7528<br>\u8dd1\u4efb\u52a1\u5feb\uff0c\u539f\u6765\u51e0\u4e2a\u6708\u751a\u81f3\u51e0\u5e74\uff0c\u73b0\u5728\u53ea\u9700\u51e0\u5c0f\u65f6<br>5\u5206\u949f\u5feb\u901f\u4e0a\u624b\uff0c\u62d6\u62c9\u70b9\u9009\u53ef\u89c6\u5316\u754c\u9762\uff0c\u65e0\u9700\u4ee3\u7801<br>\u652f\u6301\u9ad8\u7ea7\u7528\u6237\u76f4\u63a5\u5728\u4e91\u7aef\u521b\u5efa\u96c6\u7fa4<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\" style=\"text-align:center\"><br><strong>\u626b\u7801\u514d\u8d39\u8bd5\u7528\uff0c\u9001200\u5143\u4f53\u9a8c\u91d1\uff0c\u5165\u80a1\u4e0d\u4e8f~<\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"517\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2021\/05\/1690253498-wiki-cadd-\u5e95\u90e8-1024x517.png\" alt=\"\" class=\"wp-image-5322\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2021\/05\/1690253498-wiki-cadd-\u5e95\u90e8-1024x517.png 1024w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2021\/05\/1690253498-wiki-cadd-\u5e95\u90e8-300x151.png 300w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2021\/05\/1690253498-wiki-cadd-\u5e95\u90e8-768x388.png 768w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p style=\"text-align:center\" class=\"has-text-color has-luminous-vivid-orange-color wp-block-paragraph\"><strong>\u66f4\u591a\u7535\u5b50\u4e66 \u6b22\u8fce\u626b\u7801\u5173\u6ce8\u5c0fF\uff08ID\uff1aimfastone\uff09\u83b7\u53d6<\/strong><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img decoding=\"async\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2022\/09\/1662707061-%E5%BE%AE%E4%BF%A1%E5%9B%BE%E7%89%87_20220909150330-764x1024.jpg\" alt=\"\" class=\"wp-image-3378\"\/><\/figure>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u4f60\u4e5f\u8bb8\u60f3\u4e86\u89e3\u5177\u4f53\u7684\u843d\u5730\u573a\u666f\uff1a<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/caecomsol\/\" target=\"_blank\">\u8fd9\u6837\u8dd1COMSOL\uff0c\u662f\u4e0d\u662f\u5c31\u53ef\u4ee5\u53d1Nature\u4e86<\/a><br><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/vol10auto-scale\/\" target=\"_blank\">Auto-Scale\u8fd9\u652f\u4ed9\u5973\u68d2\u5982\u4f55\u5927\u5e45\u63d0\u5347Virtuoso\u4eff\u771f\u6548\u7387\uff1f<\/a><\/strong><br><strong><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/bio-moe\/\" target=\"_blank\">1\u5206\u949f\u544a\u8bc9\u4f60\u7528MOE\u6a21\u62df200000\u4e2a\u5206\u5b50\u8981\u82b1\u591a\u5c11\u94b1<\/a><\/strong><br><a rel=\"noreferrer noopener\" target=\"_blank\" href=\"https:\/\/fastonetech.com\/blog\/ls-dyna-cae-20210428\/\"><strong>LS-DYNA\u6c42\u89e3\u6548\u7387\u6df1\u5ea6\u6d4b\u8bc4 \u2502 \u516d\u79cd\u89c4\u6a21\uff0c\u672c\u5730VS\u4e91\u7aef5\u79cd\u4e0d\u540c\u786c\u4ef6\u914d\u7f6e<\/strong><\/a><br><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/eda-synopsys-vcs\/\" target=\"_blank\"><strong>\u63ed\u79d820000\u4e2aVCS\u4efb\u52a1\u80cc\u540e\u7684\u201c\u642c\u684c\u5b50\u201d\u7cfb\u5217\u6545\u4e8b<\/strong><\/a><br><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/bio-amber-and-multi-cloud\/\" target=\"_blank\"><strong>155\u4e2aGPU\uff01\u591a\u4e91\u573a\u666f\u4e0b\u7684Amber\u81ea\u7531\u80fd\u8ba1\u7b97<\/strong><\/a><strong><br><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/fluent-case-20201203\/\" target=\"_blank\">\u600e\u4e48\u628a\u9700\u898145\u5929\u7684\u7a81\u53d1\u6027Fluent\u4eff\u771f\u8ba1\u7b97\u7f29\u77ed\u52304\u5929\u4e4b\u5185\uff1f<\/a><\/strong><br><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/eda-opc-20201118\/\" target=\"_blank\"><strong>5000\u6838\u5927\u89c4\u6a21OPC\u4e0a\u4e91\uff0c\u6548\u7387\u63d0\u534753\u500d<\/strong><\/a><strong><br><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/case-vina-20201021\/\" target=\"_blank\">\u63d0\u901f2920\u500d\uff01\u7528AutoDock Vina\u5bf9\u63a52800\u4e07\u4e2a\u5206\u5b50<\/a><\/strong><br><strong><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/cae-bladed-20200923\/\" target=\"_blank\">\u4ece4\u5929\u52301.75\u5c0f\u65f6\uff0c\u5982\u4f55\u8ba9Bladed\u4eff\u771f\u6548\u7387\u63d0\u534755\u500d\uff1f<\/a><\/strong><br><strong><a rel=\"noreferrer noopener\" href=\"https:\/\/fastonetech.com\/blog\/eda-case-hspice-20200825\/\" target=\"_blank\">\u4ece30\u5929\u523017\u5c0f\u65f6\uff0c\u5982\u4f55\u8ba9HSPICE\u4eff\u771f\u6548\u7387\u63d0\u534742\u500d\uff1f<\/a><\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><strong>\u5173\u4e8e\u4e3a\u5e94\u7528\u5b9a\u4e49\u7684\u4e91\u5e73\u53f0\uff1a<\/strong><\/p>\n\n\n\n<p class=\"wp-block-paragraph\"><a href=\"https:\/\/fastonetech.com\/blog\/dppr\/\"><strong>Uni-FEP on fastone\uff5c\u901f\u77f3\u79d1\u6280\u643a\u624b\u6df1\u52bf\u79d1\u6280\uff0c\u52a9\u529b\u521b\u65b0\u836f\u7269\u7814\u53d1\u63d0\u901f<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/bio-aidd-whitepaper-2021\/\"><strong>\u30102021\u7248\u3011\u5168\u740344\u5bb6\u9876\u5c16\u836f\u4f01AI\u8f85\u52a9\u836f\u7269\u7814\u53d1\u884c\u52a8\u767d\u76ae\u4e66<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/bio36qa\/\"><strong>\u521b\u65b0\u836f\u7814\u53d1\u4e5d\u6b7b\u4e00\u751f\uff0cCADD\/AIDD\u662f\u7b54\u6848\u5417?<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/ddlredbook01\/\"><strong>\u8fd9\u4e00\u5c4a\u79d1\u7814\u8ba1\u7b97\u4eba\u8d76DDL\u7ea2\u5b9d\u4e66\uff1a\u5b66\u751f\u7bc7<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/ai-stupid\/\"><strong>AI\u592a\u7b28\u4e86\u2026\u2026\u6682\u65f6<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/pro-and-con-cloud-vs-local-resource-20200729\/\"><strong>\u5e2e\u52a9CXO\u89e3\u60d1\u4e0a\u4e91\u6210\u672c\u7684\u8ff7\u601d\uff0c\u770b\u8fd9\u7bc7\u5c31\u591f\u4e86<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/superpower\/\"><strong>\u56fd\u5185\u8d85\u7b97\u53d1\u5c55\u8fd140\u5e74\uff0c\u7ec8\u4e8e\u9047\u5230\u4e86\u4e00\u4e2a\u50cf\u6837\u7684\u5bf9\u624b<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/top500\/\"><strong>\u82b1\u8d394\u5c0f\u65f65500\u7f8e\u5143\uff0c\u901f\u77f3\u79d1\u6280\u8dfb\u8eab\u5168\u7403\u8d85\u7b97TOP500<\/strong><\/a><br><a href=\"https:\/\/fastonetech.com\/blog\/product-introduce\/\"><strong>\u3010\u5927\u767d\u8bdd\u3011\u5e26\u4f60\u4e00\u6b21\u641e\u61c2\u901f\u77f3\u79d1\u6280\u4e09\u5927\u4ea7\u54c1\uff1aFCC\u3001FCC-E\u3001FCP<\/strong><\/a><\/p>\n\n\n\n<figure class=\"wp-block-image\"><img loading=\"lazy\" decoding=\"async\" width=\"771\" height=\"1024\" src=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2022\/09\/1662707946-1111-771x1024.jpg\" alt=\"\" class=\"wp-image-3382\" srcset=\"https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2022\/09\/1662707946-1111-771x1024.jpg 771w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2022\/09\/1662707946-1111-226x300.jpg 226w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2022\/09\/1662707946-1111-768x1020.jpg 768w, https:\/\/fastonetech.com\/blog\/wp-content\/uploads\/2022\/09\/1662707946-1111.jpg 1080w\" sizes=\"auto, (max-width: 771px) 100vw, 771px\" \/><\/figure>\n","protected":false},"excerpt":{"rendered":"\u672c\u7bc7\u6765\u8bf4\u4e0bCADD\u5bf9\u836f\u7269\u8bbe\u8ba1\u9886\u57df\u4ea7\u751f\u4e86\u91cd\u5927\u5f71\u54cd\u3002\u6b64\u5916\uff0cCADD\u4e0e\u4eba\u5de5\u667a\u80fd\uff08AI\uff09\u3001\u673a\u5668\u5b66\u4e60\uff08ML\uff09\u548c\u6df1\u5ea6\u5b66\u4e60\uff08DL\uff09\u6280\u672f &hellip;","protected":false},"author":1,"featured_media":4871,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[5],"tags":[307,308],"class_list":["post-4758","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-wiki","tag-cadd"],"_links":{"self":[{"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/posts\/4758","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/comments?post=4758"}],"version-history":[{"count":0,"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/posts\/4758\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/media\/4871"}],"wp:attachment":[{"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/media?parent=4758"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/categories?post=4758"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/fastonetech.com\/blog\/wp-json\/wp\/v2\/tags?post=4758"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}