{"id":51882,"date":"2024-12-12T08:00:33","date_gmt":"2024-12-12T00:00:33","guid":{"rendered":"\/\/www.gsbet888.com\/?p=51882"},"modified":"2024-12-12T18:53:00","modified_gmt":"2024-12-12T10:53:00","slug":"%e6%b8%85%e5%8d%8e%e5%a4%a7%e5%ad%a6%e6%af%9b%e6%b6%a6%e6%b3%bd%e8%af%be%e9%a2%98%e7%bb%84%e6%8b%9b%e8%81%98%e5%90%af%e7%a4%ba","status":"publish","type":"post","link":"\/\/www.gsbet888.com\/chemnews\/%e6%8b%9b%e8%81%98%e4%bf%a1%e6%81%af\/2024\/12\/%e6%b8%85%e5%8d%8e%e5%a4%a7%e5%ad%a6%e6%af%9b%e6%b6%a6%e6%b3%bd%e8%af%be%e9%a2%98%e7%bb%84%e6%8b%9b%e8%81%98%e5%90%af%e7%a4%ba.html","title":{"rendered":"\u6e05\u534e\u5927\u5b66\u6bdb\u6da6\u6cfd\u8bfe\u9898\u7ec4\u62db\u8058\u542f\u793a"},"content":{"rendered":"
\u6bdb\u6da6\u6cfd\u535a\u58eb\u4e8e2024\u5e748\u6708\u52a0\u5165\u6e05\u534e\u5927\u5b66\u6df1\u5733\u56fd\u9645\u7814\u7a76\u751f\u9662\u751f\u7269\u533b\u836f\u4e0e\u5065\u5eb7\u5de5\u7a0b\u7814\u7a76\u9662\uff08iBHE, SIGS, Tsinghua University\uff09\uff0c\u73b0\u4efb\u52a9\u7406\u6559\u6388\u548c\u535a\u58eb\u751f\u5bfc\u5e08\u3002\u7814\u7a76\u56e2\u961f\u81f4\u529b\u4e8e\u901a\u8fc7\u201c\u5e72-\u6e7f\u7ed3\u5408\u201d\u7684\u7b56\u7565\uff0c\u4e13\u6ce8\u4e8e\u751f\u7269\u5de5\u7a0b\u9a71\u52a8\u7684\u65b0\u578b\u9176\u7684\u521b\u5236\u4e0e\u529f\u80fd\u5f00\u53d1\uff0c\u5e76\u63a2\u7d22\u5176\u5728\u751f\u7269\u533b\u836f\u4e0e\u5065\u5eb7\u5de5\u7a0b\u7b49\u9886\u57df\u7684\u5e94\u7528\u6f5c\u529b\uff0c\u52a9\u63a8\u5408\u6210\u751f\u7269\u5b66\u53ca\u76f8\u5173\u4ea7\u4e1a\u7684\u53d1\u5c55\u3002\u5176\u4e2d\uff0c\u6e7f\u5b9e\u9a8c\u90e8\u5206\u7ed3\u5408\u5408\u6210\u5316\u5b66\u4e0e\u5408\u6210\u751f\u7269\u5b66\u7684\u8de8\u5b66\u79d1\u65b9\u6cd5\uff0c\u5229\u7528\u9ad8\u901a\u91cf\u7b5b\u9009\u6280\u672f\u91cd\u65b0\u8bbe\u8ba1\u5e76\u6269\u5c55\u5929\u7136\u751f\u7269\u5408\u6210\u673a\u5236\uff0c\u63a2\u7d22\u5168\u65b0\u7684\u50ac\u5316\u53cd\u5e94\u7a7a\u95f4\u3002\u5e72\u5b9e\u9a8c\u90e8\u5206\u5219\u901a\u8fc7\u6df1\u5ea6\u5b66\u4e60\u548c\u5927\u8bed\u8a00\u6a21\u578b\u6307\u5bfc\u9176\u7684\u5b9a\u5411\u8fdb\u5316\u548c\u4ece\u5934\u8bbe\u8ba1\uff0c\u8fdb\u4e00\u6b65\u63d0\u5347\u9176\u7684\u529f\u80fd\u4e0e\u5e94\u7528\u4ef7\u503c\uff1b\u6216\u57fa\u4e8e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u4e0e\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08MD simulations\uff09\uff0c\u8fdb\u884c\u7406\u6027\u9176\u6539\u9020\u3002 \u00a0 <\/p>\n
Fig. 1<\/strong> \u7814\u7a76\u5185\u5bb9<\/p>\n \u5408\u6210\u751f\u7269\u5b66 \u5408\u6210\u5316\u5b66 \u4eba\u5de5\u667a\u80fd \u751f\u7269\u533b\u836f<\/p>\n \u6bdb\u6da6\u6cfd\u535a\u58eb\u4e8e2016\u5e74\u5728\u5317\u4eac\u5927\u5b66\u53d6\u5f97\u5316\u5b66\u751f\u7269\u5b66\u7855\u58eb\u5b66\u4f4d\uff0c\u5e08\u4ece\u8457\u540d\u7cd6\u5316\u5b66\u5bb6\u53f6\u65b0\u5c71\u6559\u6388\u4ece\u4e8b\u7cd6\u5316\u5b66\u7814\u7a76\uff1b2020\u5e74\u5728\u745e\u58eb\u6d1b\u6851\u8054\u90a6\u7406\u5de5\u5b66\u9662\uff08EPFL\uff09\uff0c\u5e08\u4ece\u6b27\u6d32\u79d1\u5b66\u9662\u9662\u58ebXile Hu\u6559\u6388\uff0c\u53d6\u5f97\u5316\u5b66\u4e0e\u5316\u5b66\u5de5\u7a0b\u535a\u58eb\u5b66\u4f4d\uff0c\u4ece\u4e8b\u4e30\u4ea7\u91d1\u5c5e\u50ac\u5316\u8f6c\u5316\u7814\u7a76\uff1b2021\u5e741\u6708\u81f32024\u5e746\u6708\u5728\u52a0\u5dde\u7406\u5de5\u5b66\u9662\uff08Caltech\uff09\u5e08\u4ece2018\u5e74\u8bfa\u8d1d\u5c14\u5316\u5b66\u5956\u5f97\u4e3bFrances H. Arnold\u6559\u6388\u8fdb\u884c\u535a\u58eb\u540e\u7814\u7a76\uff0c\u4ece\u4e8b\u9176\u5de5\u7a0b\u6539\u9020\uff0c\u5b9a\u5411\u8fdb\u5316\uff0c\u9176\u50ac\u5316\u8f6c\u5316\u7814\u7a76\u3002\u6bdb\u6da6\u6cfd\u535a\u58eb\u5df2\u5728\u9176\u50ac\u5316\u53ca\u5408\u6210\u9886\u57df\u53d1\u8868\u9ad8\u6c34\u5e73\u5b66\u672f\u8bba\u658723\u7bc7\uff1b\u5176\u4e2d\uff0c\u4ee5\u7b2c\u4e00\/\u901a\u8baf\u4f5c\u8005\u8eab\u4efd\u5728Nat. Catal.\uff082\u7bc7\uff09\uff0c Nat. Chem.\uff081\u7bc7\uff09\uff0c Nat. Synth.\uff082\u7bc7\uff09\uff0c J. Am. Chem. Soc.\uff083\u7bc7\uff09\uff0c Angew. Chem. Int. Ed.\uff083\u7bc7\uff09\uff0c Chem. Sci.\uff081\u7bc7\uff09\u56fd\u9645\u77e5\u540d\u520a\u7269\u4e0a\u53d1\u8868\u8bba\u658712\u7bc7\uff08\u8be6\u89c1\u8bfe\u9898\u7ec4\u4e3b\u9875https:\/\/maolabgoo.github.io\/<\/a>\uff09\u3002 Fig. 2 <\/strong>\u6bdb\u6da6\u6cfd\u535a\u58eb<\/p>\n 2020 \u4e2d\u56fd\u653f\u5e9c\u4f18\u79c0\u81ea\u8d39\u7559\u5b66\u751f\u5956<\/p>\n 2020 \u6d1b\u6851\u8054\u90a6\u7406\u5de5\u5b66\u9662\u535a\u58eb\u8bba\u6587\u8363\u8a89\u5956<\/p>\n 2019 Reaxys\u535a\u58eb\u5956\uff08\u5168\u740345\u540d\u51b3\u8d5b\u9009\u624b\uff09<\/p>\n 2018 \u5316\u5b66\u65c5\u884c\u5956\uff0c\u745e\u58eb\u79d1\u5b66\u9662<\/p>\n 2016 \u739b\u4e3d\u00b7\u5c45\u91cc\u535a\u58eb\u7814\u7a76\u5956\u5b66\u91d1<\/p>\n 2016 Clarendon\u5956\u5b66\u91d1<\/p>\n 2016 \u5317\u4eac\u5927\u5b66\u4f18\u79c0\u6bd5\u4e1a\u751f\u5956<\/p>\n \u8bfe\u9898\u7ec4\u5e38\u5e74\u62db\u8058\u6709\u673a\u5316\u5b66\u3001\u751f\u7269\u5316\u5b66\u548c\u4eba\u5de5\u667a\u80fd\uff08AI\uff09\u76f8\u5173\u80cc\u666f\u3002\u79d1\u7814\u5de5\u4f5c\u4f18\u79c0\u8005\u53ef\u7533\u8bf7\u7559\u8bfe\u9898\u7ec4\u653b\u8bfb\u535a\u58eb\u5b66\u4f4d\u3002<\/p>\n Fig. 3<\/strong> \u8bfe\u9898\u7ec4\u5408\u7167<\/p>\n \u535a\u58eb\u540e\uff1a\u7efc\u5408\u5e74\u85aa35\u4e07\uff0818\u4e07\u514d\u7a0e\uff09\u3002<\/p>\n \u79d1\u7814\u52a9\u7406\uff1a\u9762\u8bae<\/p>\n \u5e94\u8058\u6750\u6599\u8bf7\u53d1\u9001\u81f3\uff1arunze.mao@sz.tsinghua.edu.cn<\/a><\/p>\n \u8bf7\u5728\u90ae\u4ef6\u4e3b\u9898\u6ce8\u660e\uff1a\u5e94\u8058\u7c7b\u578b+\u672c\u4eba\u59d3\u540d+\u6240\u5728\u5355\u4f4d\uff0c\u521d\u9009\u5408\u683c\u8005\u5c06\u901a\u77e5\u9762\u8bd5\uff0c\u4e00\u5468\u5185\u4e0d\u56de\u590d\u8bf7\u9ed8\u8ba4\u6ca1\u6709\u901a\u8fc7\u521d\u7b5b\u3002<\/p>\n \u8bfe\u9898\u7ec4\u4e3b\u9875<\/strong>\uff1a<\/strong>https:\/\/maolabgoo.github.io\/<\/a><\/p>\n\u5b66\u79d1\u9886\u57df\uff1a<\/strong><\/h4>\n
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