{"id":38364,"date":"2025-02-15T01:00:54","date_gmt":"2025-02-14T17:00:54","guid":{"rendered":"https:\/\/17aitech.com\/?p=38364"},"modified":"2025-02-15T01:00:54","modified_gmt":"2025-02-14T17:00:54","slug":"science%e6%96%b0%e7%99%bb%ef%bc%8cdavid-baker%e5%9b%a2%e9%98%9f%e7%94%a8ai%e4%bb%8e%e5%a4%b4%e8%ae%be%e8%ae%a1%e6%a0%a9%e6%a0%a9%e5%a6%82%e7%94%9f%e7%9a%84%e9%85%b6%ef%bc%8c%e6%af%94%e5%90%8c%e7%b1%bb","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=38364","title":{"rendered":"Science\u65b0\u767b\uff0cDavid Baker\u56e2\u961f\u7528AI\u4ece\u5934\u8bbe\u8ba1\u6829\u6829\u5982\u751f\u7684\u9176\uff0c\u6bd4\u540c\u7c7b\u8bbe\u8ba1\u597d6\u4e07\u500d"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Science\u65b0\u767b\uff0cDavid Baker\u56e2\u961f\u7528AI\u4ece\u5934\u8bbe\u8ba1\u6829\u6829\u5982\u751f\u7684\u9176\uff0c\u6bd4\u540c\u7c7b\u8bbe\u8ba1\u597d6\u4e07\u500d<\/a><\/p>\n

<\/a><\/p>\n

\u7f16\u8f91 | \u841d\u535c\u76ae<\/p>\n

\u79d1\u5b66\u5bb6\u4f7f\u7528\u4eba\u5de5\u667a\u80fd\uff08AI\uff09\u4ece\u5934\u8bbe\u8ba1\u9176\u7684\u7814\u7a76\u5f80\u5f80\u6536\u6548\u751a\u5fae\uff0c\u4ea7\u751f\u7684\u9176\u901a\u5e38\u5728\u53cd\u5e94\u7684\u7b2c\u4e00\u6b65\u540e\u5c31\u4f1a\u505c\u6b62\u3002\u8bbe\u8ba1\u5177\u6709\u590d\u6742\u6d3b\u6027\u4f4d\u70b9\u5e76\u4ecb\u5bfc\u591a\u6b65\u53cd\u5e94\u7684\u9176\u4ecd\u7136\u662f\u4e00\u9879\u8270\u5de8\u7684\u6311\u6218\u3002<\/p>\n

\u4ee5\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u4e3a\u6a21\u578b\u7cfb\u7edf\uff0c\u534e\u76db\u987f\u5927\u5b66 David Baker \u56e2\u961f\u5c06\u00a0RFdiffusion \u7684\u751f\u6210\u80fd\u529b\u4e0e\u7528\u4e8e\u8bc4\u4f30\u6d3b\u6027\u4f4d\u70b9\u9884\u7ec4\u7ec7\u7684\u96c6\u6210\u751f\u6210\u65b9\u6cd5\u76f8\u7ed3\u5408\uff0c\u4ece\u6700\u5c0f\u6d3b\u6027\u4f4d\u70b9\u63cf\u8ff0\u5f00\u59cb\u8bbe\u8ba1\u9176\u3002<\/p>\n

\u5b9e\u9a8c\u8868\u5f81\u8868\u660e\u50ac\u5316\u6548\u7387\uff08kcat\/Km\uff09\u9ad8\u8fbe 2.2×10^5 M^\u22121 s^\u22121\uff0c\u6676\u4f53\u7ed3\u6784\u4e0e\u8bbe\u8ba1\u6a21\u578b\u975e\u5e38\u543b\u5408\uff08C\u03b1 RMSDs < 1 \u00c5\uff09\u3002<\/p>\n

\u901a\u8fc7\u9009\u62e9\u53cd\u5e94\u5750\u6807\u4e2d\u7684\u7ed3\u6784\u517c\u5bb9\u6027\uff0c\u53ef\u4ee5\u5728\u4f4e\u901a\u91cf\u7b5b\u9009\u4e2d\u8bc6\u522b\u51fa\u5177\u6709\u4e94\u79cd\u4e0d\u540c\u6298\u53e0\u7684\u65b0\u50ac\u5316\u5242\uff0c\u8fd9\u4e9b\u6298\u53e0\u4e0e\u5929\u7136\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u7684\u6298\u53e0\u4e0d\u540c\u3002<\/p>\n

\u4ed6\u4eec\u8bbe\u8ba1\u7684\u9176\u52a0\u901f\u4e86\u56db\u6b65\u5316\u5b66\u53cd\u5e94\uff0c\u800c\u8fd9\u4e00\u53cd\u5e94\u5bf9\u8bb8\u591a\u751f\u7269\u548c\u5de5\u4e1a\u8fc7\u7a0b\u81f3\u5173\u91cd\u8981\uff0c\u5305\u62ec\u5851\u6599\u56de\u6536\u3002<\/p>\n

\u4f0a\u5229\u8bfa\u4f0a\u5927\u5b66\u9999\u69df\u5206\u6821\u5408\u6210\u751f\u7269\u5b66\u5bb6 Huimin Zhao \u8868\u793a\uff1a\u300c\u8fd9\u662f\u9176\u5de5\u7a0b\u7684\u4e00\u4e2a\u91cc\u7a0b\u7891\u3002\u8fd9\u8868\u660e\uff0c\u73b0\u5728\u6211\u4eec\u6709\u53ef\u80fd\u8bbe\u8ba1\u51fa\u5177\u6709\u5929\u7136\u6d3b\u6027\u7684\u9176\uff0c\u4ece\u800c\u4f7f\u5b83\u4eec\u5177\u6709\u5b9e\u7528\u4ef7\u503c\u3002\u300d<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cComputational design of serine hydrolases<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2025 \u5e74 2 \u6708 13 \u65e5\u53d1\u5e03\u5728\u300aScience<\/em>\u300b\u3002<\/p>\n

<\/a><\/p>\n

\u8fc4\u4eca\u4e3a\u6b62\uff0c\u5173\u4e8e\u8bbe\u8ba1\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u7f3a\u9677\u7684\u4e00\u4e2a\u5047\u8bbe\u662f\uff0c\u590d\u6742\u7684\u6c34\u89e3\u9176\u6d3b\u6027\u4f4d\u70b9\u4e0e\u4e4b\u524d\u4f7f\u7528\u7684\u56fa\u5b9a\u86cb\u767d\u8d28\u652f\u67b6\u5e93\u4e4b\u95f4\u5b58\u5728\u6f5c\u5728\u7684\u51e0\u4f55\u4e0d\u517c\u5bb9\u6027\u3002<\/p>\n

\u300c\u8fd9\u5c31\u50cf\u53bb\u65e7\u8d27\u5e97\u4e70\u4e00\u5957\u897f\u88c5\uff0c\u800c\u8fd9\u5957\u897f\u88c5\u53ef\u80fd\u5e76\u4e0d\u5b8c\u5168\u9002\u5408\u4f60\u3002\u5f53\u6211\u4eec\u5c1d\u8bd5\u4ee5\u8fd9\u79cd\u65b9\u5f0f\u8bbe\u8ba1\u9176\u65f6\u5c31\u4f1a\u53d1\u751f\u8fd9\u79cd\u60c5\u51b5\u3002\u300d\u8bba\u6587\u4f5c\u8005\u4e4b\u4e00\u3001\u897f\u96c5\u56fe\u534e\u76db\u987f\u5927\u5b66\u7684\u86cb\u767d\u8d28\u8bbe\u8ba1\u5e08 Anna Lauko \u8bf4\u3002<\/p>\n

Baker \u56e2\u961f\u7814\u7a76\u4e86\u589e\u52a0\u652f\u67b6\u591a\u6837\u6027\u662f\u5426\u6709\u52a9\u4e8e\u8bc6\u522b\u66f4\u51c6\u786e\u5730\u91cd\u5efa\u6240\u9700\u6d3b\u6027\u4f4d\u70b9\u7684\u4e3b\u94fe\uff0c\u5e76\u8fdb\u884c\u4e86\u521d\u6b65\u8bbe\u8ba1\u6d3b\u52a8\uff0c\u5728\u57fa\u4e8e\u6838\u8f6c\u8fd0\u56e0\u5b50 2 (NTF2) \u6298\u53e0\u7684\u5927\u578b\u652f\u67b6\u5e93\u4e2d\u5bfb\u627e\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u6d3b\u6027\u4f4d\u70b9\u7684\u4f4d\u7f6e\u3002<\/p>\n

\u4e0e\u4e4b\u524d\u7684\u7814\u7a76\u4e00\u6837\uff0c\u5bf9\u6240\u5f97\u8bbe\u8ba1\u7684\u5b9e\u9a8c\u8868\u5f81\u8868\u660e\uff0c\u5c3d\u7ba1\u5b9e\u9a8c\u7ed3\u6784\u4e0e\u8bbe\u8ba1\u7ed3\u6784\u975e\u5e38\u63a5\u8fd1\uff0c\u4f46\u4e1d\u6c28\u9178\u88ab\u6fc0\u6d3b\uff0c\u4f46\u6ca1\u6709\u5bf9\u916f\u7c7b\u5e95\u7269\u8fdb\u884c\u50ac\u5316\u8f6c\u6362\u3002\u4ed6\u4eec\u6000\u7591\uff0c\u662f\u7531\u4e8e\u65e0\u6cd5\u5c06\u5173\u952e\u50ac\u5316\u7279\u5f81\uff08\u4f8b\u5982\u6240\u6709\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u5171\u6709\u7684\u9aa8\u67b6\u6c27\u9634\u79bb\u5b50\u5b54\u63a5\u89e6\uff09\u5b89\u88c5\u5230 NTF2 \u4e2d\uff0c\u6240\u4ee5\u9650\u5236\u4e86\u8fd9\u4e9b\u8bbe\u8ba1\u7684\u529f\u80fd\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u63a8\u65ad\uff0c\u6df1\u5ea6\u5b66\u4e60\u5728\u86cb\u767d\u8d28\u8bbe\u8ba1\u65b9\u9762\u7684\u8fdb\u6b65\u53ef\u4ee5\u4f7f\u4ece\u5934\u5f00\u59cb\u8bbe\u8ba1\u86cb\u767d\u8d28\uff0c\u76f4\u63a5\u642d\u5efa\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u6d3b\u6027\u4f4d\u70b9\uff0c\u5e76\u8bc4\u4f30\u6574\u4e2a\u591a\u6b65\u50ac\u5316\u5faa\u73af\u7684\u8bbe\u8ba1\u517c\u5bb9\u6027\u3002<\/p>\n

\u4f7f\u7528 RFdiffusion \u642d\u5efa\u529f\u80fd\u4f4d\u70b9\u7684\u6700\u65b0\u8bba\u6587\u8868\u660e\uff0c\u8be5\u65b9\u6cd5\u53ef\u4ee5\u5728\u4e00\u7cfb\u5217\u8bbe\u8ba1\u4efb\u52a1\u4e2d\u63d0\u9ad8\u8ba1\u7b97\u673a\u548c\u5b9e\u9a8c\u6210\u529f\u7387\uff1b\u5728\u8fd9\u91cc\uff0cBaker \u56e2\u961f\u65e8\u5728\u4f7f\u7528\u76f8\u540c\u7684\u65b9\u6cd5\u4ece\u6d3b\u6027\u4f4d\u70b9\u7684\u51e0\u4f55\u63cf\u8ff0\u5f00\u59cb\u751f\u6210\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u8bbe\u8ba1\u65b9\u6cd5\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/section>\n

\u7b80\u5355\u8bb2\uff0c\u7814\u7a76\u4eba\u5458\u9996\u5148\u4f7f\u7528\u4e00\u79cd\u540d\u4e3a RFdiffusion \u4ece\u5934\u751f\u6210\u65b0\u9176\u7ed3\u6784\u3002\u7136\u540e\uff0c\u4ed6\u4eec\u521b\u5efa\u4e86\u4e00\u4e2a\u540d\u4e3a PLACER \u7684\u6df1\u5ea6\u795e\u7ecf\u7f51\u7edc\uff0c\u901a\u8fc7\u6a21\u62df\u9176\u4e2d\u539f\u5b50\u7684\u4f4d\u7f6e\u4ee5\u53ca\u5b83\u5728\u53cd\u5e94\u7684\u6bcf\u4e2a\u6b65\u9aa4\u4e2d\u4e0e\u4e4b\u7ed3\u5408\u7684\u5206\u5b50\u6765\u6539\u8fdb\u7ed3\u6784\u8bbe\u8ba1\u3002<\/p>\n

\u7814\u7a76\u4eba\u5458\u8868\u793a\uff0c\u8fd9\u79cd AI \u5c31\u50cf\u4e00\u4e2a\u300c\u8fc7\u6ee4\u5668\u300d\uff1a\u5b83\u68c0\u67e5\u9176\u7684\u6d3b\u6027\u4f4d\u70b9\uff08\u4e0e\u5206\u5b50\u76f8\u4e92\u4f5c\u7528\u7684\u90e8\u5206\uff09\u662f\u5426\u517c\u5bb9\u4e14\u6392\u5217\u6b63\u786e\uff0c\u4ee5\u8fdb\u884c\u53cd\u5e94\u7684\u6bcf\u4e2a\u6b65\u9aa4\u3002Huimin Zhao \u8868\u793a\uff0c\u8fd9\u662f\u300c\u975e\u5e38\u521b\u65b0\u7684\u5e94\u7528\u300d\u3002<\/p>\n

\u5b9e\u9a8c\u7ed3\u679c<\/strong><\/p>\n

\u5b9e\u9a8c\u8868\u660e\uff0c\u8be5\u56e2\u961f\u7684\u8bbe\u8ba1\u5177\u6709\u663e\u8457\u7684\u50ac\u5316\u6548\u7387\u3001\u6d3b\u6027\u4f4d\u70b9\u7684\u590d\u6742\u6027\u548c\u539f\u5b50\u7cbe\u5ea6\uff0c\u4ee3\u8868\u4e86\u8ba1\u7b97\u9176\u8bbe\u8ba1\u7684\u91cd\u5927\u8fdb\u6b65\u3002<\/p>\n

\u4e1d\u6c28\u9178\u50ac\u5316\u4e09\u8054\u4f53\u52a0\u6c27\u9634\u79bb\u5b50\u7a7a\u7a74\u673a\u5236\u6d89\u53ca\u590d\u6742\u7684\u673a\u5236\uff0c\u8fd9\u79cd\u673a\u5236\u96be\u4ee5\u642d\u5efa\uff08\u4f8b\u5982\uff0c\u4e0e Kemp \u6d88\u9664\u9176\u76f8\u6bd4\uff0c\u540e\u8005\u5728\u758f\u6c34\u73af\u5883\u4e2d\u53ea\u9700\u8981\u4e00\u822c\u78b1\u57fa\uff09\uff0c\u9700\u8981\u5bf9\u4e1d\u6c28\u9178\u8fdb\u884c\u5316\u5b66\u6d3b\u5316\uff0c\u5e76\u901a\u8fc7\u590d\u6742\u7684\u591a\u6b65\u9aa4\u673a\u5236\u8fdb\u884c\uff0c\u8be5\u673a\u5236\u8d2f\u7a7f\u5316\u5b66\u7a33\u5b9a\u7684 AEI\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u8bbe\u8ba1\u7684\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u7684\u529f\u80fd\u8868\u5f81\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8fd9\u91cc\u6240\u8bbe\u8ba1\u7684\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u6548\u7387\u9ad8\u8fbe 2.2×10^5 M^\u22121 s^\u22121\uff0c\u5bf9\u4e8e\u8ba1\u7b97\u8bbe\u8ba1\u7684\u9176\u800c\u8a00\uff0c\u8fd9\u662f\u529f\u80fd\u4e0a\u7684\u91cd\u5927\u8fdb\u6b65\u3002<\/p>\n

\u4f8b\u5982\uff0c\u4e4b\u524d\u8bbe\u8ba1\u7684\u916f\u9176 OE1 \u7684 kcat\/Km = 210 M^\u22121 s^\u22121\uff0c\u7ecf\u8fc7\u56db\u8f6e\u5b9a\u5411\u8fdb\u5316\u548c\u8d85\u8fc7 12,000 \u4e2a\u514b\u9686\u7684\u7b5b\u9009\u540e\uff0c\u5c3d\u7ba1\u4f7f\u7528\u4e86\u6d3b\u6027\u66f4\u9ad8\u7684 N\u03b4-\u7532\u57fa\u7ec4\u6c28\u9178\u4eb2\u6838\u8bd5\u5242\uff0c\u5176\u6548\u7387\u4ecd\u8fbe\u5230 3190 M^\u22121 s^\u22121\u3002<\/p>\n

\u5c31\u673a\u5236\u800c\u8a00\uff0c\u6700\u63a5\u8fd1\u7684\u4ece\u5934\u8bbe\u8ba1\u7814\u7a76\u662f\u5c06\u57fa\u4e8e\u534a\u80f1\u6c28\u9178\u7684\u50ac\u5316\u4e09\u8054\u4f53\u7a81\u53d8\u4e3a\u57fa\u4e8e\u80bd\u7684\u87ba\u65cb\u6876\uff0c\u518d\u901a\u8fc7\u6d3b\u6027\u66f4\u9ad8\u7684\u786b\u916f\u4e2d\u95f4\u4f53\u8fdb\u884c\uff0c\u5176 kcat\/Km \u4e3a 3.7 M^\u22121 s^\u22121 \u548c kcat \u4e3a 0.0005 s^\u22121\uff0c\u6bd4\u8fd9\u91cc\u63cf\u8ff0\u7684\u6700\u9ad8\u6548\u8bbe\u8ba1 (momi120-103) \u548c\u6700\u9ad8\u5468\u8f6c\u8bbe\u8ba1 (momi120) \u5206\u522b\u4f4e 60000 \u500d\u548c\u6162 400 \u500d\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u8bbe\u8ba1\u7684\u4e1d\u6c28\u9178\u6c34\u89e3\u9176\u7684\u7ed3\u6784\u8868\u5f81\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u52a0\u901f\u5316\u5b66\u7a33\u5b9a\u7684\u9170\u57fa\u9176\u4e2d\u95f4\u4f53\u7684\u6c34\u89e3\u7684\u80fd\u529b\u4e00\u76f4\u662f\u9176\u8bbe\u8ba1\u9886\u57df\u6570\u5341\u5e74\u6765\u7684\u6311\u6218\u3002\u4e3a\u4e86\u8fd1\u4f3c\u8ba1\u7b97\u8131\u9170\u901f\u7387\u7684\u63d0\u9ad8\uff0c\u7814\u7a76\u4eba\u5458\u5c06\u672a\u50ac\u5316\u7684\u4e59\u9178\u4e59\u916f\u6c34\u89e3\u901f\u7387[ (2.5\u20135.0)x10^\u221210 s^\u20131]\u4e0e momi \u8131\u9170\u901f\u7387\u5e38\u6570\u7684\u4e0b\u9650 (kcat\uff0c0.076 s^\u22121\uff0cpH 7.0\uff0c25\u00b0C) \u8fdb\u884c\u4e86\u6bd4\u8f83\uff0c\u4f30\u8ba1\u901f\u7387\u63d0\u9ad8\u4e86 10^8 \u4ee5\u4e0a\u3002<\/p>\n

<\/a><\/p>\n

\u56fe\u793a\uff1a\u8ba1\u7b97\u91cd\u65b0\u8bbe\u8ba1\u548c\u66f4\u590d\u6742\u7684\u6298\u53e0\u6539\u5584\u4e86\u50ac\u5316\u4f5c\u7528\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

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\u8bba\u6587\u94fe\u63a5\uff1ahttps:\/\/www.science.org\/doi\/10.1126\/science.adu2454<\/em><\/p>\n

\u76f8\u5173\u62a5\u9053\uff1ahttps:\/\/www.nature.com\/articles\/d41586-025-00488-3 \u00a0<\/em><\/section>\n

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