{"id":35768,"date":"2024-12-31T10:00:13","date_gmt":"2024-12-31T02:00:13","guid":{"rendered":"https:\/\/17aitech.com\/?p=35768"},"modified":"2024-12-31T10:00:13","modified_gmt":"2024-12-31T02:00:13","slug":"nature%e5%ad%90%e5%88%8a%ef%bc%8c%e5%b7%9d%e5%a4%a7%e5%9b%a2%e9%98%9f%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e7%bb%93%e5%90%88md%ef%bc%8c%e9%a2%84%e6%b5%8b%e8%9b%8b%e7%99%bd%e8%b4%a8%e5%8f%98%e6%9e%84","status":"publish","type":"post","link":"https:\/\/17aitech.com\/?p=35768","title":{"rendered":"Nature\u5b50\u520a\uff0c\u5ddd\u5927\u56e2\u961f\u673a\u5668\u5b66\u4e60\u7ed3\u5408MD\uff0c\u9884\u6d4b\u86cb\u767d\u8d28\u53d8\u6784\uff0c\u52a9\u529b\u836f\u7269\u7814\u53d1"},"content":{"rendered":"

\u6587\u7ae0\u6765\u6e90\u4e8e\u4e92\u8054\u7f51:Nature\u5b50\u520a\uff0c\u5ddd\u5927\u56e2\u961f\u673a\u5668\u5b66\u4e60\u7ed3\u5408MD\uff0c\u9884\u6d4b\u86cb\u767d\u8d28\u53d8\u6784\uff0c\u52a9\u529b\u836f\u7269\u7814\u53d1<\/a><\/p>\n

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

\u53d8\u6784\u836f\u7269\u4e3a\u73b0\u4ee3\u836f\u7269\u8bbe\u8ba1\u63d0\u4f9b\u4e86\u4e00\u6761\u65b0\u9014\u5f84\u3002\u7136\u800c\uff0c\u8bc6\u522b\u9690\u853d\u7684\u53d8\u6784\u4f4d\u70b9\u662f\u4e00\u9879\u8270\u5de8\u7684\u6311\u6218\u3002<\/p>\n

\u56db\u5ddd\u5927\u5b66\u84b2\u96ea\u6885\u6559\u6388\u3001\u90b5\u632f\u534e\u7814\u7a76\u5458\u56e2\u961f\u63d0\u51fa\u4e86\u4e00\u79cd\u5148\u8fdb\u7684\u8ba1\u7b97\u6d41\u7a0b\uff0c\u7ed3\u5408\u6b8b\u57fa\u9a71\u52a8\u7684\u6df7\u5408\u673a\u5668\u5b66\u4e60<\/mark>\u6a21\u578b\uff08RHML\uff09\u548c\u5206\u5b50\u52a8\u529b\u5b66\uff08MD\uff09\u6a21\u62df\uff0c\u6210\u529f\u8bc6\u522b\u51fa\u4e86\u53d8\u6784\u4f4d\u70b9\u3001\u53d8\u6784\u8c03\u8282\u5242\uff0c\u5e76\u63ed\u793a\u4e86\u5b83\u4eec\u7684\u8c03\u63a7\u673a\u5236\u3002<\/p>\n

\u5177\u4f53\u800c\u8a00\uff0c\u5728 \u03b22 \u80be\u4e0a\u817a\u7d20\u80fd\u53d7\u4f53\uff08\u03b22AR\uff09\u4e2d\uff0c\u56e2\u961f\u53d1\u73b0\u4e86\u4f4d\u4e8e\u6b8b\u57fa D79^2.50\u3001F282^6.44\u3001N318^7.45\u548cS319^7.46 \u9644\u8fd1\u7684\u4e00\u4e2a\u65b0\u7684\u53d8\u6784\u4f4d\u70b9\u53ca\u6f5c\u5728\u8c03\u8282\u5242 ZINC5042\u3002\u901a\u8fc7\u5206\u5b50\u529b\u5b66\/\u5e7f\u4e49 Born \u8868\u9762\u79ef\uff08MM\/GBSA\uff09\u548c\u86cb\u767d\u8d28\u7ed3\u6784\u7f51\u7edc\uff08PSN\uff09\u7684\u5206\u6790\uff0c\u8fdb\u4e00\u6b65\u63ed\u793a\u4e86\u53d8\u6784\u6548\u529b\u53ca\u8c03\u63a7\u673a\u5236\u3002<\/p>\n

\u8be5\u7814\u7a76\u4ee5\u300cIntegrative residue-intuitive machine learning and MD Approach to Unveil Allosteric Site and Mechanism for \u03b22AR<\/em>\u300d\u4e3a\u9898\uff0c\u4e8e 2024 \u5e74 9 \u6708 16 \u65e5\u53d1\u5e03\u5728\u300aNature Communications<\/em>\u300b\u3002<\/p>\n

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

\u53d8\u6784\u4f5c\u7528\u662f\u4e00\u79cd\u5173\u952e\u7684\u751f\u7269\u8c03\u63a7\u673a\u5236\uff0c\u6d89\u53ca\u8fdc\u7a0b\u4f4d\u70b9\u7684\u7ed3\u6784\u548c\u52a8\u6001\u53d8\u5316\uff0c\u5e7f\u6cdb\u5b58\u5728\u4e8e\u5404\u79cd\u751f\u7269\u8fc7\u7a0b\u4e2d\u3002\u53d8\u6784\u836f\u7269\u901a\u8fc7\u975e\u7ade\u4e89\u6027\u7ed3\u5408\u8c03\u8282\u86cb\u767d\u6d3b\u6027\uff0c\u5177\u6709\u66f4\u9ad8\u7684\u9009\u62e9\u6027\u548c\u66f4\u4f4e\u7684\u6bd2\u6027\uff0c\u5df2\u7528\u4e8e\u6cbb\u7597\u764c\u75c7\u3001\u795e\u7ecf\u7cbe\u795e\u75be\u75c5\u548c\u514d\u75ab\u75be\u75c5\u3002<\/p>\n

\u867d\u7136 MD \u6a21\u62df\u53ef\u5e2e\u52a9\u8bc6\u522b\u9690\u533f\u7684\u53d8\u6784\u4f4d\u70b9\uff0c\u4f46\u5176\u6570\u636e\u91cf\u5927\uff0c\u96be\u4ee5\u624b\u52a8\u5206\u6790\uff0c\u5e76\u53ef\u80fd\u53d7\u4eba\u4e3a\u504f\u89c1\u5f71\u54cd\u3002\u4e3a\u6b64\uff0c\u7ed3\u5408\u673a\u5668\u5b66\u4e60<\/mark>\u53ef\u63d0\u9ad8\u8bc6\u522b\u53d8\u6784\u4f4d\u70b9\u7684\u6548\u7387\uff0c\u5e76\u4e3a\u836f\u7269\u5f00\u53d1\u63d0\u4f9b\u65b0\u65b9\u6cd5\uff0c\u5c24\u5176\u662f\u9488\u5bf9 GPCR \u7c7b\u836f\u7269\uff0c\u5982 \u03b22AR \u7684\u53d8\u6784\u4f4d\u70b9\u8bc6\u522b\uff0c\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002\u7136\u800c\uff0c\u73b0\u6709\u65b9\u6cd5\u4ecd\u5b58\u5728\u5c40\u9650\u6027\uff0c\u9700\u8981\u8fdb\u4e00\u6b65\u53d1\u5c55\u65e0\u504f\u901a\u7528\u7684\u8bc6\u522b\u65b9\u6cd5\u3002<\/p>\n

\u5728\u6700\u65b0\u7684\u7814\u7a76\u4e2d\uff0c\u56db\u5ddd\u5927\u5b66\u84b2\u96ea\u6885\u3001\u90b5\u632f\u534e\u56e2\u961f\u7ed3\u5408\u65e0\u76d1\u7763\u805a\u7c7b<\/mark>\u548c\u53ef\u89e3\u91ca\u7684\u6df1\u5ea6\u5b66\u4e60<\/mark>\u591a\u5206\u7c7b\u6a21\u578b\uff0c\u63a2\u7d22\u4e86\u4e00\u79cd\u6b8b\u5dee\u76f4\u89c2\u6df7\u5408\u673a\u5668\u5b66\u4e60<\/mark>\uff08\u79f0\u4e3a RHML\uff09\u6846\u67b6\u3002<\/p>\n

\u901a\u8fc7\u8be5\u6846\u67b6\uff0c\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u89e3\u51b3\u7c7b\u522b\u6807\u7b7e\u7f3a\u5931\u7684\u95ee\u9898\uff0c\u5b9e\u73b0\u5177\u6709\u6b8b\u57fa\u7ea7\u53ef\u89e3\u91ca\u6027\u7684\u51c6\u786e\u5206\u7c7b\uff0c\u4ece\u800c\u8bc6\u522b\u6d89\u53ca\u53d8\u6784\u4f4d\u70b9\u7684\u91cd\u8981\u6b8b\u57fa\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u6846\u67b6\u6982\u8ff0\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5177\u4f53\u6765\u8bf4\uff0c\u9996\u5148\u8fdb\u884c\u5e7f\u6cdb\u7684\u9ad8\u65af\u52a0\u901f\u5206\u5b50\u52a8\u529b\u5b66 (GaMD) \u6a21\u62df\u4ee5\u589e\u5f3a\u91c7\u6837\uff0c\u4ece\u800c\u6784\u5efa\u8db3\u591f\u7684\u6784\u8c61\u7a7a\u95f4\u3002\u5229\u7528\u6784\u8c61\u7a7a\u95f4\uff0c\u6784\u5efa\u4e86\u4e00\u4e2a\u6b8b\u57fa\u76f4\u89c2\u6df7\u5408\u673a\u5668\u5b66\u4e60<\/mark>\uff08RHML\uff09\u6846\u67b6\uff0c\u8be5\u6846\u67b6\u7531\u65e0\u76d1\u7763\u805a\u7c7b<\/mark>\u548c\u57fa\u4e8e\u53ef\u89e3\u91ca\u5377\u79ef\u795e\u7ecf\u7f51\u7edc<\/mark>\uff08CNN\uff09\u7684\u591a\u5206\u7c7b\u5668\u7ec4\u6210\u3002<\/p>\n

\u4f7f\u7528 RHML\uff0c\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u786e\u5b9a\u6700\u4f73\u7c07\u6570\uff08\u6807\u7b7e\uff09\u548c\u53d8\u6784\u4f4d\u70b9\u6253\u5f00\u65f6\u7684\u6784\u8c61\u72b6\u6001\u3002\u7136\u540e\uff0c\u901a\u8fc7 FTMap \u7ed3\u5408 RHML \u7684 LIME \u89e3\u91ca\u5668\u8bc6\u522b\u53d8\u6784\u4f4d\u70b9\u3002\u6839\u636e\u8bc6\u522b\u7684\u53d8\u6784\u4f4d\u70b9\uff0c\u4ece\u4e24\u4e2a\u5316\u5408\u7269\u6570\u636e\u96c6\u4e2d\u7b5b\u9009\u51fa\u6f5c\u5728\u7684\u53d8\u6784\u8c03\u8282\u5242\u3002<\/p>\n

\u901a\u8fc7\u5e38\u89c4 MD\uff08cMD\uff09\u3001\u7ed3\u5408\u80fd\u5206\u6790\u3001\u7ed3\u6784\u5206\u6790\u548c\u8c03\u63a7\u901a\u8def\u5206\u6790\u8fdb\u4e00\u6b65\u63a2\u8ba8\u53d8\u6784\u4f4d\u70b9\/\u836f\u7269\u7684\u8c03\u63a7\u4f5c\u7528\u53ca\u5176\u8c03\u63a7\u901a\u8def\u3002<\/p>\n

\u6700\u540e\uff0c\u901a\u8fc7 cAMP \u79ef\u7d2f\u8bd5\u9a8c\u3001\u03b2-arrestin \u52df\u96c6\u8bd5\u9a8c\u548c\u5b9a\u70b9\u8bf1\u53d8\u5b9e\u9a8c\u8fdb\u884c\u5b9e\u9a8c\u9a8c\u8bc1\u3002\u603b\u7684\u6765\u8bf4\uff0c\u8fd9\u9879\u5de5\u4f5c\u6d89\u53ca\u516d\u4e2a\u7cfb\u7edf\u300115 \u03bcs GaMD \u6a21\u62df\u548c 22.5 \u03bcs cMD \u6a21\u62df\u3002<\/p>\n

\u5728\u786e\u5b9a\u5047\u5b9a\u7684\u53d8\u6784\u4f4d\u70b9\u548c\u7b5b\u9009\u76f8\u5173\u7684\u8c03\u8282\u5242\u4e4b\u540e\uff0c\u7814\u7a76\u4eba\u5458\u8fdb\u4e00\u6b65\u63a2\u7a76\u5b83\u4eec\u4e0e\u6b63\u6784\u4f4d\u70b9\u548c\u6d3b\u6027\u533a\u57df\u7b49\u529f\u80fd\u57df\u7684\u901a\u4fe1\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u53ef\u89e3\u91ca\u7684\u57fa\u4e8e CNN \u7684\u591a\u5206\u7c7b\u6a21\u578b\u7684\u67b6\u6784\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u8be5\u56e2\u961f\u7684\u76ee\u6807\u662f\u8fdb\u4e00\u6b65\u9884\u5148\u8bc4\u4f30\u4f5c\u4e3a\u53d8\u6784\u4f4d\u70b9\/\u8c03\u8282\u5242\u7684\u6f5c\u529b\u5e76\u63ed\u793a\u5b83\u4eec\u7684\u8c03\u63a7\u673a\u5236\uff0c\u8fd9\u5bf9\u4e8e\u786e\u4fdd\u9884\u6d4b\u6210\u529f\u7387\u548c\u5408\u7406\u8bbe\u8ba1\u86cb\u767d\u8d28\u7684\u53d8\u6784\u6027\u81f3\u5173\u91cd\u8981\uff0c\u4f46\u5728\u4ee5\u524d\u7684\u53d8\u6784\u836f\u7269\u8bbe\u8ba1\u65b9\u6cd5\u4e2d\u7ecf\u5e38\u88ab\u5ffd\u89c6\u3002<\/p>\n

\u4e3a\u4e86\u9a8c\u8bc1\u8be5\u8bc6\u522b\u7b56\u7565\u7684\u6709\u6548\u6027\uff0c\u7814\u7a76\u4eba\u5458\u9009\u53d6 G \u86cb\u767d\u5076\u8054\u53d7\u4f53\uff08GPCR\uff09\u5bb6\u65cf\u4e2d\u7684\u03b22\u80be\u4e0a\u817a\u7d20\u53d7\u4f53\uff08\u03b22AR\uff09\u4f5c\u4e3a\u7814\u7a76\u5bf9\u8c61\uff0c\u53d1\u73b0\u4e86 \u03b22AR \u7684\u4e00\u4e2a\u53d8\u6784\u4f4d\u70b9\u548c\u4e00\u4e2a\u8d1f\u53d8\u6784\u8c03\u8282\u5242\uff08ZINC5042\uff09\uff0c\u5e76\u901a\u8fc7\u7ec6\u80de\u529f\u80fd\u5b9e\u9a8c\u5bf9\u5176\u8fdb\u884c\u4e86\u9a8c\u8bc1\u3002<\/p>\n

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

\u56fe\u793a\uff1a\u53d8\u6784\u4f4d\u70b9\u548c\u836f\u7269\u7b5b\u9009\u7b56\u7565\u3002\uff08\u6765\u6e90\uff1a\u8bba\u6587\uff09<\/p>\n

\u5f97\u76ca\u4e8e\u6280\u672f\u4f18\u52bf\uff0cRHML \u63ed\u793a\u4e86 \u03b22AR \u548c\u5176\u4ed6 GPCR \u4e2d\u4ee5\u524d\u672a\u62a5\u9053\u8fc7\u7684\u53d8\u6784\u4f4d\u70b9\u3002\u989d\u5916\u7684\u53d8\u6784\u4f4d\u70b9\u4f4d\u4e8e\u6b8b\u57fa D79^2.50\u3001F282^6.44\u3001N318^7.45 \u548c S319^7.46 \u5468\u56f4\uff0c\u7814\u7a76\u4eba\u5458\u5229\u7528\u865a\u62df\u7b5b\u9009\u53d1\u73b0\u4e86\u5047\u5b9a\u7684\u53d8\u6784\u8c03\u8282\u5242 ZINC5042\u3002<\/p>\n

\u5728\u5927\u91cf cMD \u6a21\u62df\u3001MM\/GBSA \u548c PSN \u7684\u5e2e\u52a9\u4e0b\uff0c\u7814\u7a76\u4eba\u5458\u8fdb\u4e00\u6b65\u63a2\u8ba8\u4e86\u53d8\u6784\u4f4d\u70b9\/\u8c03\u8282\u5242\u4e0e\u6b63\u6784\u4f4d\u70b9\/\u6fc0\u52a8\u5242\u4e4b\u95f4\u7684\u901a\u8baf\uff0c\u8fd9\u5bf9\u4e8e\u8fdb\u4e00\u6b65\u4f30\u8ba1\u53d8\u6784\u6f5c\u529b\u4ee5\u63d0\u9ad8\u53d8\u6784\u4f4d\u70b9\/\u836f\u7269\u8bc6\u522b\u7684\u6210\u529f\u7387\u5177\u6709\u91cd\u8981\u610f\u4e49\u3002<\/p>\n

MM\/GBSA \u663e\u793a ZINC5042 \u4ee5\u8d1f\u534f\u540c\u65b9\u5f0f\u51cf\u5f31\u6b63\u4f4d\u6fc0\u52a8\u5242\u4e0e \u03b22AR \u7684\u7ed3\u5408\u3002\u7ed3\u6784\u5206\u6790\u8868\u660e ZINC5042 \u963b\u788d\u4e86\u94a0\u79bb\u5b50\u7ed3\u5408\u53e3\u888b\u7684\u574d\u584c\u548cPIF\u57fa\u5e8f\u5411\u6d3b\u6027\u6001\u7684\u6784\u8c61\u8f6c\u53d8\uff0c\u4ece\u800c\u9a71\u52a8\u53d7\u4f53\u6784\u8c61\u5411\u975e\u6d3b\u6027\u6001\u8f6c\u53d8\u3002<\/p>\n

PSN \u8868\u660e\u53d8\u6784\u8c03\u8282\u5242 ZINC5042 \u7ed3\u5408\u4f1a\u964d\u4f4e\u87ba\u65cb\u7ed3\u6784\u95f4\u7684\u901a\u8baf\uff0c\u4ece\u800c\u4e0d\u5229\u4e8e\u6fc0\u52a8\u5242\u523a\u6fc0\u7684\u6fc0\u6d3b\u4fe1\u53f7\u4f20\u5bfc\u3002\u6b64\u5916\uff0c\u8fd8\u9274\u5b9a\u4e86\u4e00\u4e9b\u91cd\u8981\u7684\u53d8\u6784\u8c03\u8282\u6b8b\u57fa\u3002<\/p>\n

\u57fa\u4e8e\u5145\u5206\u7684\u8ba1\u7b97\u8bc1\u636e\uff0c\u57fa\u4e8e Glosensor \u7684 cAMP \u6d4b\u5b9a\u548c\u5b9a\u70b9\u8bf1\u53d8\u5b9e\u9a8c\u5f3a\u6709\u529b\u5730\u9a8c\u8bc1\u4e86\u5bf9\u53d8\u6784\u4f4d\u70b9\u548c\u8d1f\u53d8\u6784\u6548\u5e94\u7684\u8ba1\u7b97\u9884\u6d4b\uff0c\u6e05\u695a\u5730\u8bc1\u5b9e\u4e86\u6240\u9274\u5b9a\u7684\u5173\u952e\u6b8b\u57fa D79^2.50\uff0cF282^6.44\uff0cN318^7.45 \u548c S319^7.46 \u786e\u5b9e\u5728\u7ed3\u5408\u53d8\u6784\u8c03\u8282\u5242\u548c\u6291\u5236\u6b63\u6784\u6fc0\u52a8\u5242\u8bf1\u5bfc\u7684\u6d3b\u5316\u4fe1\u53f7\u4f20\u5bfc\u4e2d\u53d1\u6325\u91cd\u8981\u4f5c\u7528\uff0c\u7279\u522b\u662f\u5bf9\u4e8e F282^6.44\u3002<\/p>\n

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

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