{"id":7255,"date":"2024-08-20T11:36:15","date_gmt":"2024-08-20T11:36:15","guid":{"rendered":"https:\/\/longchangchemical.com\/?p=7255"},"modified":"2026-04-28T10:42:33","modified_gmt":"2026-04-28T10:42:33","slug":"chemistry-approach-in-industrial-enzyme-research","status":"publish","type":"post","link":"https:\/\/longchangchemical.com\/zh\/chemistry-approach-in-industrial-enzyme-research\/","title":{"rendered":"\u4ec0\u4e48\u662f\u5de5\u4e1a\u9176\u7814\u7a76\u4e2d\u7684\u8ba1\u7b97\u5316\u5b66\u65b9\u6cd5\uff1f"},"content":{"rendered":"<h1>\u4ec0\u4e48\u662f\u5de5\u4e1a\u9176\u7814\u7a76\u4e2d\u7684\u8ba1\u7b97\u5316\u5b66\u65b9\u6cd5\uff1f<\/h1>\n<p><!-- lc-qa-start --><\/p>\n<p><strong>Quick answer:<\/strong> A practical enzyme or food-ingredient decision starts with the process target, then checks activity, application window, sensory impact, and batch-to-batch consistency before scale-up.<\/p>\n<p><!-- lc-qa-end --><\/p>\n<p>\u672c\u6587\u4ecb\u7ecd\u4e86\u5de5\u4e1a\u9176\u7814\u7a76\uff0c\u7279\u522b\u662f\u6307\u5bfc\u9176\u5de5\u7a0b\u7814\u7a76\u4e2d\u4f7f\u7528\u7684\u4e3b\u8981\u8ba1\u7b97\u5316\u5b66\u65b9\u6cd5\uff0c\u5305\u62ec\u5206\u5b50\u529b\u5b66\u529b\u573a\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u3001\u91cf\u5b50\u529b\u5b66\u548c\u91cf\u5b50\u529b\u5b66\/\u5206\u5b50\u529b\u5b66\u8054\u5408\u5efa\u6a21\u3001\u8fde\u7eed\u9759\u7535\u5efa\u6a21\u548c\u5206\u5b50\u5bf9\u63a5\u7b49\u3002\u6587\u4e2d\u5206\u522b\u4ece\u4e24\u4e2a\u65b9\u9762\u5bf9\u8fd9\u4e9b\u65b9\u6cd5\u8fdb\u884c\u4e86\u603b\u7ed3\uff1a\u4e00\u662f\u65b9\u6cd5\u672c\u8eab\u7684\u57fa\u672c\u6982\u5ff5\u3001\u539f\u59cb\u8ba1\u7b97\u7ed3\u679c\u3001\u9002\u7528\u6761\u4ef6\u548c\u4f18\u7f3a\u70b9\uff1b\u4e8c\u662f\u901a\u8fc7\u8ba1\u7b97\u83b7\u5f97\u7684\u5b9d\u8d35\u4fe1\u606f\uff0c\u7528\u4e8e\u6307\u5bfc\u7a81\u53d8\u4f53\u548c\u7a81\u53d8\u4f53\u5e93\u7684\u8bbe\u8ba1\u3002<\/p>\n<p>\u9176\u7684\u5de5\u4e1a\u5e94\u7528\u5df2\u6709\u767e\u5e74\u5386\u53f2\uff0c\u9176\u50ac\u5316\u56e0\u5176\u9ad8\u6548\u7387\u3001\u9ad8\u4e13\u4e00\u6027\u548c\u9ad8\u9009\u62e9\u6027\u4ee5\u53ca\u73af\u5883\u53cb\u597d\u6027\uff0c\u88ab\u5e7f\u6cdb\u5e94\u7528\u4e8e\u98df\u54c1\u3001\u519c\u4e1a\u3001\u533b\u836f\u548c\u5316\u5de5\u7b49\u4e0d\u540c\u884c\u4e1a\u3002 <sup>[1-2].<\/sup> \u7531\u4e8e\u5de5\u4e1a\u5e94\u7528\u73af\u5883\u4e0e\u9176\u5728\u81ea\u7136\u754c\u7684\u751f\u5b58\u73af\u5883\u76f8\u5dee\u751a\u8fdc\uff0c\u5929\u7136\u9176\u7684\u6027\u8d28\u548c\u50ac\u5316\u529f\u80fd\u4e0e\u5176\u5e94\u7528\u73af\u5883\u5f80\u5f80\u4e0d\u5339\u914d\u6216\u4e0d\u7406\u60f3\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u6709\u5fc5\u8981\u501f\u52a9\u9176\u5de5\u7a0b\u6765\u6539\u53d8\u9176\u7684\u5929\u7136\u6c28\u57fa\u9178\u5e8f\u5217\uff0c\u4ee5\u6539\u5584\u5176\u6027\u80fd <sup>[3].<\/sup> \u6700\u5e38\u7528\u7684\u9176\u5de5\u7a0b\u7b56\u7565\u662f\u6784\u5efa\u7a81\u53d8\u5e93\u8fdb\u884c\u7b5b\u9009\uff0c\u5373\u5b9e\u9a8c\u5ba4\u5b9a\u5411\u8fdb\u5316 <sup>[4].<\/sup> \u6709\u6548\u5b9a\u5411\u8fdb\u5316\u7684\u5fc5\u8981\u5148\u51b3\u6761\u4ef6\u4e4b\u4e00\u662f\uff0c\u63a5\u53d7\u7b5b\u9009\u7684\u7a81\u53d8\u4f53\u5e93\u7684\u5e93\u5bb9\u91cf\uff08\u5373\u5e93\u4e2d\u5305\u542b\u7684\u7a81\u53d8\u4f53\u6570\u91cf\uff09\u76f8\u5bf9\u4e8e\u5e93\u4e2d\u6f5c\u5728\u6709\u76ca\u7a81\u53d8\u4f53\u7684\u6bd4\u4f8b\u8981\u8db3\u591f\u5927\u3002\u7a81\u53d8\u4f53\u5e93\u7684\u5927\u5c0f\u5f80\u5f80\u53d7\u5230\u7b5b\u9009\u65b9\u6cd5\u3001\u53ef\u7528\u8d44\u6e90\u548c\u5176\u4ed6\u5ba2\u89c2\u6761\u4ef6\u7684\u9650\u5236\u3002\u5173\u952e\u95ee\u9898\u662f\u5982\u4f55\u63d0\u9ad8\u7a81\u53d8\u4f53\u5e93\u4e2d\u6709\u6548\u7a81\u53d8\u4f53\u7684\u6bd4\u4f8b\u3002\u6df1\u5165\u4e86\u89e3\u9176\u5e8f\u5217\u3001\u7ed3\u6784\u548c\u91cd\u8981\u7279\u6027\u4e4b\u95f4\u7684\u5173\u7cfb\uff0c\u6709\u52a9\u4e8e\u8bc6\u522b\u7a81\u53d8\u70ed\u70b9\uff0c\u9650\u5236\u7a81\u53d8\u8303\u56f4\uff0c\u5b9e\u73b0\u9ad8\u8d28\u91cf\u7684\u7a81\u53d8\u4f53\u5e93\u8bbe\u8ba1\u3002\u8ba1\u7b97\u5316\u5b66\u65b9\u6cd5\u662f\u83b7\u5f97\u8fd9\u79cd\u8ba4\u8bc6\u7684\u91cd\u8981\u624b\u6bb5\u3002\u7814\u7a76\u8868\u660e\uff0c\u4e0e\u968f\u673a\u7a81\u53d8\u5e93\u76f8\u6bd4\uff0c\u57fa\u4e8e\u8ba1\u7b97\u8bbe\u8ba1\u7684\u86cb\u767d\u8d28\u7a81\u53d8\u5e93\u53ef\u5c06\u6709\u6548\u7a81\u53d8\u4f53\u7684\u767e\u5206\u6bd4\u63d0\u9ad8\u51e0\u4e2a\u6570\u91cf\u7ea7 <sup>[5].<\/sup> \u5bf9\u4e8e\u4e00\u4e9b\u9ad8\u96be\u5ea6\u7684\u9176\u5de5\u7a0b\u6216\u86cb\u767d\u8d28\u5de5\u7a0b\u8bfe\u9898\uff0c\u8ba1\u7b97\u6240\u5e26\u6765\u7684\u5b9e\u8d28\u6027\u6539\u8fdb\u53ef\u80fd\u8db3\u4ee5\u51b3\u5b9a\u8bfe\u9898\u7684\u6700\u7ec8\u6210\u8d25\uff0c\u800c\u8fd9\u5df2\u4e0d\u518d\u5c40\u9650\u4e8e\u6548\u7387\u7684\u63d0\u9ad8\u3002\u4e8b\u5b9e\u4e0a\uff0c\u8ba1\u7b97\u5316\u5b66\u548c\u8ba1\u7b97\u751f\u7269\u5b66\u65b9\u6cd5\u5df2\u7ecf\u6210\u529f\u5730\u4ece\u96f6\u5f00\u59cb\u8bbe\u8ba1\u51fa\u5177\u6709\u5929\u7136\u9176\u6240\u4e0d\u5177\u5907\u7684\u50ac\u5316\u529f\u80fd\u7684\u4eba\u5de5\u9176\u3002\u7531\u4e8e\u672c\u4e13\u8f91\u4e2d\u7684\u5176\u4ed6\u7efc\u8ff0\u4e13\u95e8\u8ba8\u8bba\u6c28\u57fa\u9178\u5e8f\u5217\u7684\u81ea\u52a8\u4f18\u5316\u8bbe\u8ba1\u65b9\u6cd5\uff0c\u672c\u6587\u5c06\u91cd\u70b9\u8ba8\u8bba\u6a21\u62df\u548c\u5206\u6790\u5177\u6709\u7ed9\u5b9a\u6c28\u57fa\u9178\u5e8f\u5217\u7684\u9176\u7684\u8ba1\u7b97\u65b9\u6cd5\u3002\u5f53\u7136\uff0c\u7814\u7a76\u4eba\u5458\u53ef\u4ee5\u4f7f\u7528\u8fd9\u4e9b\u65b9\u6cd5\u5206\u522b\u7814\u7a76\u91ce\u751f\u578b\u548c\u7a81\u53d8\u4f53\uff0c\u7136\u540e\u6bd4\u8f83\u7ed3\u679c\u3002<br \/>\n\u957f\u671f\u4ee5\u6765\uff0c\u86cb\u767d\u8d28\uff08\u5c24\u5176\u662f\u9176\uff09\u7814\u7a76\u4e00\u76f4\u662f\u8ba1\u7b97\u5316\u5b66\u7814\u7a76\u7684\u4e00\u4e2a\u91cd\u8981\u524d\u6cbf\u9886\u57df <sup>[6-8].<\/sup> \u4e3b\u8981\u65b9\u6cd5\u5305\u62ec\u57fa\u4e8e\u7ecf\u5178\u5206\u5b50\u529b\u5b66\u529b\u573a\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08\u7ecf\u5178 MD <sup>[9],<\/sup> \u91cf\u5b50\u529b\u5b66 <sup>[10]\u548c<\/sup> \u91cf\u5b50\u529b\u5b66\/\u5206\u5b50\u529b\u5b66\uff08QM\/MM\uff09\u7ec4\u5408\u65b9\u6cd5 <sup>[8,11-12],<\/sup> \u5206\u5b50\u95f4\u590d\u5408\u7269\u9884\u6d4b\uff0c\u5373\u5206\u5b50\u5bf9\u63a5\uff08Docking\uff09 <sup>[13]\uff0c\u4ee5\u53ca<\/sup> \u53ef\u6781\u5316\u8fde\u7eed\u4f53\u6a21\u578b (PCM)\uff0c\u4ee5\u91cf\u5316\u9759\u7535\u548c\u6eb6\u5242\u6548\u5e94[ <sup>14].<\/sup> \uff09\uff0c\u5982\u6cca\u677e-\u6ce2\u5c14\u5179\u66fc\u6a21\u578b\uff08PB\uff09 <sup>[14],<\/sup> \u4ee5\u53ca\u4e00\u4e9b\u57fa\u4e8e\u51e0\u4f55\u7279\u6027\u7684\u6a21\u578b\u3002\u5728\u672c\u6587\u4e2d\uff0c\u6211\u4eec\u5c06\u4ece\u4e24\u4e2a\u65b9\u9762\u5bf9\u8fd9\u4e9b\u65b9\u6cd5\u9010\u4e00\u8fdb\u884c\u6982\u8ff0\uff1a\u9996\u5148\u662f\u65b9\u6cd5\u672c\u8eab\uff0c\u5305\u62ec\u57fa\u672c\u539f\u7406\u3001\u539f\u59cb\u8ba1\u7b97\u7ed3\u679c\u3001\u9002\u7528\u6761\u4ef6\u548c\uff08\u6f5c\u5728\uff09\u4f18\u7f3a\u70b9\u7b49\uff1b\u5176\u6b21\u662f\u5982\u4f55\u5229\u7528\u8fd9\u4e9b\u65b9\u6cd5\u83b7\u53d6\u5de5\u7a0b\u76f8\u5173\u4fe1\u606f\uff0c\u5982\u6df1\u5165\u4e86\u89e3\u50ac\u5316\u76f8\u5173\u673a\u7406\u3001\u7406\u8bba\u9884\u6d4b\u6216\u89e3\u91ca\u50ac\u5316\u5242\u7684\u53d8\u5316\u3002\u7b2c\u4e8c\uff0c\u5982\u4f55\u5229\u7528\u8fd9\u4e9b\u65b9\u6cd5\u83b7\u5f97\u4e0e\u5de5\u7a0b\u5b66\u76f8\u5173\u7684\u4fe1\u606f\uff0c\u5982\u52a0\u6df1\u5bf9\u50ac\u5316\u76f8\u5173\u673a\u5236\u7684\u7406\u89e3\uff0c\u4ece\u7406\u8bba\u4e0a\u9884\u6d4b\u6216\u89e3\u91ca\u4e0d\u540c\u7a81\u53d8\u4f53\u76f8\u5bf9\u4e8e\u91ce\u751f\u578b\u5728\u6027\u8d28\u6216\u529f\u80fd\u4e0a\u7684\u53d8\u5316\uff0c\u4ece\u800c\u6307\u5bfc\u8bbe\u8ba1\u7528\u4e8e\u5b9a\u5411\u8fdb\u5316\u7684\u9ad8\u8d28\u91cf\u7a81\u53d8\u5e93\uff0c\u6216\u8bbe\u8ba1\u9ad8\u8d28\u91cf\u7a81\u53d8\u5e93\uff0c\u6216\u8bbe\u8ba1\u7a81\u53d8\u5e93\uff0c\u6216\u6839\u636e\u539f\u59cb\u8ba1\u7b97\u7ed3\u679c\u5206\u6790\u63d0\u51fa\u7279\u5b9a\u7a81\u53d8\u4f4d\u70b9\u548c\u7a81\u53d8\u7c7b\u578b\u7b49\u3002<\/p>\n<p>1<\/p>\n<p>\u57fa\u4e8e\u7ecf\u5178\u5206\u5b50\u529b\u5b66\u529b\u573a\u7684\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df (MD)<\/p>\n<p>1.1<\/p>\n<p>\u65b9\u6cd5\u4ecb\u7ecd<\/p>\n<p>\u6211\u4eec\u6682\u4e0d\u8003\u8651\u9176\u50ac\u5316\u8fc7\u7a0b\u4e2d\u7684\u5316\u5b66\u53d8\u5316\uff0c\u53ea\u8003\u8651\u9176\u7684\u6784\u8c61\u53d8\u5316\u3001\u9176\u4e0e\u53cd\u5e94\u7269\uff08\u6216\u4ea7\u7269\uff09\u4e4b\u95f4\u7531\u4e8e\u5206\u5b50\u70ed\u8fd0\u52a8\u800c\u5f62\u6210\u548c\u89e3\u79bb\u975e\u5171\u4ef7\u590d\u5408\u7269\u7684\u8fc7\u7a0b\u3002\u5728\u8fd9\u4e9b\u8fc7\u7a0b\u4e2d\uff0c\u5206\u5b50\u7684\u7535\u5b50\u72b6\u6001\u4e0d\u4f1a\u6539\u53d8\uff08\u4f8b\u5982\uff0c\u5171\u4ef7\u952e\u4e0d\u4f1a\u65ad\u88c2\u6216\u4ea7\u751f\uff09\uff0c\u5206\u5b50\u529b\u5b66\u529b\u573a\u6a21\u578b\u9002\u7528\u3002\u6240\u8c13\u5206\u5b50\u529b\u5b66\u529b\u573a\u662f\u4e00\u79cd\u7ecf\u9a8c\u6570\u5b66\u51fd\u6570\uff0c\u5b83\u8868\u8fbe\u4e86\u5206\u5b50\u4f53\u7cfb\u7684\u52bf\u80fd\u4e0e\u51e0\u4f55\u6784\u578b\uff08\u5373\u7ec4\u6210\u5206\u5b50\u4f53\u7cfb\u7684\u6240\u6709\u539f\u5b50\u7684\u7a7a\u95f4\u5750\u6807\uff09\u7684\u5173\u7cfb\uff08\u56fe 1A\uff09\u3002\u6362\u53e5\u8bdd\u8bf4\uff0c\u5982\u679c\u6211\u4eec\u4f7f\u7528 <i><em>X<\/em><\/i> \u8868\u793a\u6240\u6709\u539f\u5b50\u7684\u7a7a\u95f4\u5750\u6807\uff0c\u800c <i><sup><em>VMM<\/em><\/sup><\/i> <i><em><strong>(X<\/strong><\/em><\/i> )\u6765\u8868\u793a\u5206\u5b50\u529b\u573a\u52bf\u80fd\uff0c\u52bf\u80fd\u968f\u7740\u5206\u5b50\u4ece\u4e00\u79cd\u6784\u8c61\u5230\u53e6\u4e00\u79cd\u6784\u8c61\u7684\u53d8\u5316\u800c\u53d8\u5316\u3002 <sub>X1<\/sub> \u5230\u53e6\u4e00\u4e2a <sub>X2<\/sub>:<br \/>\n<i><sup><em>\u2206VMM<\/em><\/sup><\/i> = <i><sup><em>VMM<\/em><\/sup><\/i> ( <sub>X2<\/sub> ) &#8211; <i><sup><em>VMM<\/em><\/sup><\/i> ( <sub>X1<\/sub> ).<br \/>\n\u6839\u636e\u70ed\u529b\u5b66\u7406\u8bba\uff0c\u5206\u5b50\u4e2d\u7684\u539f\u5b50\u59cb\u7ec8\u5904\u4e8e\u70ed\u8fd0\u52a8\u72b6\u6001\uff0c\u5373.....\u3001 <i><em>X<\/em><\/i> \u662f\u968f\u65f6\u95f4\u4e0d\u65ad\u53d8\u5316\u7684\uff1b\u6b64\u5916\uff0c\u5f53\u6211\u4eec\u8fdb\u884c\u5b9e\u9a8c\u89c2\u6d4b\u65f6\uff0c\u6837\u672c\u603b\u662f\u7531\u5927\u91cf\u5206\u5b50\u7ec4\u6210\uff08\u5355\u5206\u5b50\u5b9e\u9a8c\u9664\u5916\uff09\uff0c\u4e0d\u540c\u7684\u5206\u5b50\u5904\u4e8e\u4e0d\u540c\u7684\u6784\u8c61\u72b6\u6001\u3002\u56e0\u6b64\uff0c\u4ece\u52a8\u529b\u5b66\u89d2\u5ea6\u770b\uff0c\u6211\u4eec\u9700\u8981\u8003\u8651\u6784\u8c61\u968f\u65f6\u95f4\u7684\u53d8\u5316\uff1b\u4ece\u70ed\u529b\u5b66\u89d2\u5ea6\u770b\uff0c\u6211\u4eec\u9700\u8981\u8003\u8651\u4e0d\u540c\u6784\u8c61\u5206\u5b50\u7684\u6982\u7387\u5206\u5e03\u3002\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08MD\uff09\u662f\u7814\u7a76\u8fd9\u4e24\u65b9\u9762\u6027\u8d28\u6700\u76f4\u63a5\u7684\u6a21\u578b\uff08\u56fe 1B\uff09\u3002\u5728 MD \u6a21\u62df\u4e2d\uff0c\u6211\u4eec\u4ece\u521d\u59cb\u6784\u8c61\u5f00\u59cb\uff0c\u6839\u636e\u5f53\u524d\u6784\u8c61\u548c\u52bf\u80fd\u51fd\u6570\uff08\u529b\u662f\u52bf\u80fd\u51fd\u6570\u76f8\u5bf9\u4e8e\u539f\u5b50\u5750\u6807\u7684\u8d1f\u5bfc\u6570\uff09\u8ba1\u7b97\u6bcf\u4e2a\u539f\u5b50\u5728\u6bcf\u4e2a\u65f6\u95f4\u70b9\u4e0a\u7684\u4f5c\u7528\u529b\uff0c\u5bf9\u725b\u987f\u8fd0\u52a8\u65b9\u7a0b\u8fdb\u884c\u6570\u503c\u79ef\u5206\uff0c\u5f97\u5230\u4e0b\u4e00\u4e2a\u65f6\u95f4\u70b9\u7684\u6784\u8c61\uff0c\u7136\u540e\u91cd\u590d\u8fd9\u4e00\u8fc7\u7a0b\uff0c\u5f97\u5230\u6784\u8c61\u968f\u65f6\u95f4\u6f14\u53d8\u7684\u8f68\u8ff9\u3002<br \/>\n\u5728\u8fd9\u4e24\u8005\u4e4b\u95f4\uff0c\u53ef\u4ee5\u4f7f\u7528\u7279\u6b8a\u7b97\u6cd5\u6765\u6a21\u62df\u73af\u5883\u56e0\u7d20\uff08\u5982\u6e29\u5ea6\u3001\u538b\u529b\u7b49\uff09\u5bf9\u5206\u5b50\u8fd0\u52a8\u7684\u5f71\u54cd\u3002\u6839\u636e\u70ed\u529b\u5b66\u539f\u7406\uff0c\u5f53\u65f6\u95f4\u95f4\u9694\u8db3\u591f\u957f\u65f6\uff0c\u540c\u4e00\u5206\u5b50\u5728\u4e0d\u540c\u65f6\u95f4\u70b9\u7684\u6784\u8c61\u6982\u7387\u5206\u5e03\u548c\u4e0d\u540c\u5206\u5b50\u5728\u70ed\u529b\u5b66\u5e73\u8861\u6001\u7684\u6784\u8c61\u6982\u7387\u5206\u5e03\u662f\u76f8\u540c\u7684\uff08\u5373\u65f6\u95f4\u5e73\u5747\u76f8\u5f53\u4e8e\u7cfb\u7edf\u5e73\u5747\uff09\u3002\u56e0\u6b64\uff0c\u5982\u679c\u8fdb\u884c MD \u6a21\u62df\u7684\u65f6\u95f4\u8db3\u591f\u957f\uff0c\u6a21\u62df\u5f97\u5230\u7684\u6784\u8c61\u96c6\u5c31\u53ef\u4ee5\u4f5c\u4e3a\u7279\u5b9a\u70ed\u529b\u5b66\u5e73\u8861\u6001\u4e0b\u5206\u5b50\u6784\u8c61\u5206\u5e03\u7684\u6837\u672c\u3002\u57fa\u4e8e\u8fd9\u4e00\u539f\u7406\uff0c\u6211\u4eec\u53ef\u4ee5\u6839\u636e MD \u5f97\u5230\u7684\u65f6\u95f4\u8f68\u8ff9\u5206\u6790\u7cfb\u7edf\u5728\u70ed\u529b\u5b66\u5e73\u8861\u6001\u4e0b\u7684\u4efb\u610f\u53ef\u89c2\u6d4b\u7279\u6027\u3002<br \/>\nMD \u63d0\u4f9b\u4e86\u4e00\u79cd\u5f3a\u5927\u7684\u8ba1\u7b97\u5de5\u5177\uff0c\u53ef\u4ee5\u5728\u539f\u5b50\u5206\u8fa8\u7387\u4e0b\u5168\u9762\u5206\u6790\u6784\u8c61\u53d8\u5316\u7684\u52a8\u529b\u5b66\u53d8\u5316\u8fc7\u7a0b\u548c\u91cd\u8981\u7684\u5fae\u89c2\u91cf\u5b50\u70ed\u529b\u5b66\u5206\u5e03\uff0c\u8fd9\u5bf9\u4e8e\u9610\u660e\u9176\u7b49\u590d\u6742\u751f\u7269\u5927\u5206\u5b50\u673a\u5668\u7684\u8bbe\u8ba1\u539f\u7406\u548c\u5de5\u4f5c\u673a\u7406\u5c24\u4e3a\u91cd\u8981\u3002\u7531\u4e8e\u76ee\u524d\u7684\u5927\u5206\u5b50\u7ed3\u6784\u5206\u6790\u5b9e\u9a8c\u65b9\u6cd5\u53ea\u80fd\u63d0\u4f9b\u65f6\u7a7a\u5e73\u5747\u7684\u9759\u6001\u7ed3\u6784\uff0c\u56e0\u6b64 MD \u6a21\u62df\u5728\u76f8\u5173\u7814\u7a76\u4e2d\u5177\u6709\u4e0d\u53ef\u66ff\u4ee3\u7684\u4f5c\u7528\u3002\u5728\u6b64\u524d\u63d0\u4e0b\uff0cMD \u5de5\u5177\u672c\u8eab\u4ecd\u5904\u4e8e\u4e0d\u65ad\u6539\u8fdb\u548c\u5b8c\u5584\u7684\u8fc7\u7a0b\u4e2d\u3002\u5728\u65b9\u6cd5\u8bba\u4e0a\uff0cMD \u7684\u4e3b\u8981\u5c40\u9650\u6027\u6765\u81ea\u4e24\u4e2a\u65b9\u9762\uff1a\u4e00\u662f\u5206\u5b50\u529b\u573a\u6a21\u578b\u7684\u51c6\u786e\u6027\uff1b\u4e8c\u662f\u6709\u9650\u7684\u6a21\u62df\u65f6\u95f4\u96be\u4ee5\u5b9e\u73b0\u6784\u8c61\u7a7a\u95f4\u7684\u5168\u9762\u91c7\u6837\u3002\u9488\u5bf9\u7b2c\u4e00\u4e2a\u95ee\u9898\uff0c\u8fd1\u5e74\u6765\u5206\u5b50\u529b\u573a\u5f97\u5230\u4e86\u5f88\u5927\u7684\u6539\u8fdb\uff0c\u5bf9\u751f\u7269\u5927\u5206\u5b50\u5c24\u5176\u662f\u86cb\u767d\u8d28\u4f53\u7cfb\u6784\u8c61\u5e73\u8861\u7684\u70ed\u529b\u5b66\u63cf\u8ff0\u7cbe\u5ea6\u4e0d\u65ad\u63d0\u9ad8\uff0c\u6210\u529f\u6a21\u62df\u4e86\u591a\u79cd\u86cb\u767d\u8d28\u5206\u5b50\u4ece\u5934\u90e8\u6298\u53e0\u8fc7\u7a0b\u5230\u5929\u7136\u7ed3\u6784\u7684\u6784\u8c61\u5e73\u8861\u3002 <sup>[15-16].<\/sup> \u5728\u6a21\u62df\u65f6\u95f4\u65b9\u9762\uff0c\u7531\u4e8e\u8ba1\u7b97\u673a\u786c\u4ef6\u548c\u8f6f\u4ef6\u7684\u53d1\u5c55\uff0c\u73b0\u5728\u53ef\u4ee5\u4f7f\u7528\u5e38\u89c4\u8ba1\u7b97\u786c\u4ef6\uff08\u5982\u7814\u7a76\u5c0f\u7ec4\u4f7f\u7528\u7684\u591a\u6838\u670d\u52a1\u5668\uff09\u5bf9\u4e00\u822c\u5927\u5c0f\u7684\u7cfb\u7edf\uff08\u5982\u6c34\u6eb6\u6db2\u4e2d\u6570\u767e\u4e2a\u6b8b\u57fa\u7684\u9176\u5206\u5b50\uff09\u8fdb\u884c\u5fae\u79d2\u7ea7\u7684\u6a21\u62df\u3002\u5728\u8fd9\u4e2a\u65f6\u95f4\u5c3a\u5ea6\u4e0a\uff0c\u53ef\u4ee5\u89c2\u5bdf\u5230\u7ed3\u6784\u57df\u6216\u73af\u533a\u7684\u6253\u5f00\u548c\u5173\u95ed\u7b49\u8fc7\u7a0b\u3002\u5982\u679c\u6709\u66f4\u591a\u7684\u8ba1\u7b97\u8d44\u6e90\uff0c\u8fd8\u53ef\u4ee5\u76f4\u63a5\u6a21\u62df\u5e95\u7269\u7ed3\u5408\/\u89e3\u79bb\u7b49\u8fc7\u7a0b\u3002\u8981\u7814\u7a76\u6a21\u62df\u65e0\u6cd5\u8fbe\u5230\u7684\u65f6\u95f4\u5c3a\u5ea6\u4e0a\u7684\u8fc7\u7a0b\uff08\u5982\u5f02\u6784\u86cb\u767d\u7684\u5927\u89c4\u6a21\u529f\u80fd\u53d8\u5316\u7b49\uff09\uff0c\u53ef\u91c7\u7528\u589e\u5f3a\u578b\u91c7\u6837\u65b9\u6cd5 <sup>[17],<\/sup> \u524d\u63d0\u662f\u7528\u6237\u5bf9 MD \u7406\u8bba\u6709\u66f4\u6df1\u5165\u7684\u4e86\u89e3\u3002<br \/>\n\u76ee\u524d\uff0c\u5927\u591a\u6570 MD \u6a21\u62df\u5e94\u7528\u7684\u65f6\u95f4\u5c3a\u5ea6\u4ece\u7eb3\u79d2\u5230\u5fae\u79d2\u4e0d\u7b49\uff0c\u6784\u8c61\u7a7a\u95f4\u7684\u53d6\u6837\u5927\u591a\u5c40\u9650\u4e8e\u521d\u59cb\u7ed3\u6784\u9644\u8fd1\uff08\u5bf9\u4e8e\u5355\u94fe\u86cb\u767d\u8d28\uff0c\u901a\u5e38\u662f 3-4 \u00c5 \u8303\u56f4\u5185\u5747\u65b9\u6839\u4f4d\u79fb\uff08RMS\uff09\u7684\u7ed3\u6784\u6da8\u843d\uff09\u3002\u56e0\u6b64\uff0c\u6709\u5fc5\u8981\u4f7f\u7528\u5408\u7406\u7684\u521d\u59cb\u7ed3\u6784\u4f5c\u4e3a MD \u7684\u8f93\u5165\uff0c\u8fd9\u6837\u6a21\u62df\u7ed3\u679c\u624d\u6709\u610f\u4e49\u3002\u5728\u5927\u591a\u6570\u60c5\u51b5\u4e0b\uff0c\u5b9e\u9a8c\u786e\u5b9a\u7684\u6676\u4f53\u7ed3\u6784\u6216\u57fa\u4e8e\u540c\u6e90\u86cb\u767d\u6bd4\u8f83\u5efa\u6a21\u7684\u7ed3\u6784\u90fd\u88ab\u7528\u4f5c MD \u7684\u521d\u59cb\u7ed3\u6784\u3002\u5728\u6a21\u62df\u9176-\u5e95\u7269\u590d\u5408\u7269\u65f6\uff0c\u901a\u5e38\u9700\u8981\u6839\u636e\u7a7a\u9176\u7684\u7ed3\u6784\u6216\u9176\u4e0e\u5176\u4ed6\u5206\u5b50\u7684\u590d\u5408\u7269\u7ed3\u6784\u6765\u6a21\u62df\u590d\u5408\u7269\u7684\u521d\u59cb\u7ed3\u6784\uff0c\u65b9\u6cd5\u662f\u4f7f\u7528\u5206\u5b50\u5bf9\u63a5\u6216\u76f4\u63a5\u7528\u5e95\u7269\u66ff\u6362\u6676\u4f53\u7ed3\u6784\u4e2d\u7684\u5176\u4ed6\u5c0f\u5206\u5b50\uff08\u5982\u6291\u5236\u5242\uff09\u3002MD \u6a21\u62df\u8fd8\u9700\u8981\u6784\u5efa\u4e00\u4e2a\u5206\u5b50\u529b\u573a\uff0c\u4ee5\u63cf\u8ff0\u7cfb\u7edf\u4e2d\u7684\u6240\u6709\u5316\u5b66\u5355\u5143\u3002\u5f53\u8981\u6a21\u62df\u7684\u7cfb\u7edf\u5305\u62ec\u4f5c\u4e3a\u5e95\u7269\u7684\u5c0f\u5206\u5b50\u65f6\uff0c\u901a\u5e38\u60c5\u51b5\u4e0b MD \u8f6f\u4ef6\u5305\u4e2d\u63d0\u4f9b\u7684\u6807\u51c6\u5206\u5b50\u529b\u573a\u5e76\u4e0d\u6db5\u76d6\u4f5c\u4e3a\u5e95\u7269\u7684\u5c0f\u5206\u5b50\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u53ef\u4f7f\u7528\u53ef\u81ea\u52a8\u751f\u6210\u5c0f\u5206\u5b50\u529b\u573a\u7684\u5de5\u5177\u8f6f\u4ef6 <sup>[18-19].<\/sup> \u5728\u4f7f\u7528\u81ea\u52a8\u751f\u6210\u7684\u529b\u573a\u8fdb\u884c\u957f\u65f6\u95f4 MD \u6a21\u62df\u4e4b\u524d\uff0c\u5e94\u5148\u5bf9\u529b\u573a\u6587\u4ef6\u8fdb\u884c\u624b\u52a8\u68c0\u67e5\u5e76\u7528\u4e8e\u77ed\u65f6\u95f4\u7684\u6a21\u62df\u8bd5\u9a8c\u3002<\/p>\n<p>\u56fe <strong>1<\/strong> \u5206\u5b50\u529b\u5b66\u529b\u573a <strong>(A) \u548c<\/strong> \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df <strong>(B)<\/strong><br \/>\n\u56fe 1 \u5206\u5b50\u529b\u5b66\u529b\u573a\uff08A\uff09\u548c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff08B\uff09<\/p>\n<p>1.2<\/p>\n<p>\u5728\u9176\u7814\u7a76\u4e2d\u7684\u5e94\u7528<\/p>\n<p>\u4ece MD \u6a21\u62df\u4e2d\u83b7\u5f97\u7684\u4fe1\u606f\u53ef\u901a\u8fc7\u4e0d\u540c\u65b9\u5f0f\u7528\u4e8e\u6307\u5bfc\u9176\u5de5\u7a0b\u6539\u9020 <sup>[20].<\/sup> \u4f8b\u5982\uff0c\u901a\u8fc7\u6bd4\u8f83\u5ba4\u6e29\u548c\u9ad8\u6e29 MD \u6a21\u62df\uff0c\u53ef\u4ee5\u9884\u6d4b\u9176\u5206\u5b50\u4e2d\u54ea\u4e9b\u533a\u57df\u53ef\u80fd\u5bf9\u73af\u5883\u6e29\u5ea6\u5177\u6709\u6700\u654f\u611f\u7684\u7ed3\u6784\u7a33\u5b9a\u6027\u3002\u5728\u8fd9\u4e9b\u533a\u57df\u5f15\u5165\u812f\u6c28\u9178\u70b9\u7a81\u53d8\u3001\u4e8c\u786b\u952e\u7b49\u53ef\u80fd\u4f1a\u589e\u5f3a\u9176\u7684\u8010\u70ed\u6027\u3002 <sup>[21-24].<\/sup> \u63d0\u9ad8\u7a33\u5b9a\u6027\u7684\u53e6\u4e00\u79cd\u7b56\u7565\u662f\u8bbe\u8ba1\u51fa\u80fd\u5f62\u6210\u66f4\u591a\u8868\u9762\u6c22\u952e\u548c\u76d0\u952e\u7684\u7a81\u53d8\u4f53 <sup>[25-26].<\/sup> \u5728\u5b9e\u9a8c\u9a8c\u8bc1\u8fd9\u4e9b\u7a81\u53d8\u4f53\u4e4b\u524d\uff0c\u53ef\u4ee5\u540c\u65f6\u6a21\u62df\u91ce\u751f\u578b\u548c\u7a81\u53d8\u4f53\uff0c\u4ece\u7406\u8bba\u4e0a\u8bc4\u4f30\u7a81\u53d8\u662f\u5426\u80fd\u8fbe\u5230\u9884\u671f\u6548\u679c <sup>[27-28].<\/sup> \u9664\u6e29\u5ea6\u5916\uff0cMD \u8fd8\u53ef\u7528\u4e8e\u5206\u6790\u73af\u5883 pH \u503c\u3001\u6eb6\u5242\u7b49\u53d8\u5316\u5bf9\u86cb\u767d\u8d28\u6784\u8c61\u53ca\u5176\u7a33\u5b9a\u6027\u7684\u5f71\u54cd <sup>[29-30].<\/sup><br \/>\n\u9664\u4e86\u7a33\u5b9a\u6027\u4e4b\u5916\uff0cMD \u8fd8\u88ab\u7528\u4e8e\u9884\u6d4b\u70ed\u70b9\u6b8b\u57fa\uff0c\u8fd9\u4e9b\u6b8b\u57fa\u53ef\u80fd\u4f1a\u663e\u8457\u5f71\u54cd\u4e0e\u5e95\u7269\u7ed3\u5408\/\u4ea7\u7269\u91ca\u653e\u76f8\u5173\u7684\u6784\u8c61\u52a8\u529b\u5b66\uff0c\u4ece\u800c\u4e3a\u8bbe\u8ba1\u7a81\u53d8\u6216\u7a81\u53d8\u4f53\u5e93\u63d0\u4f9b\u57fa\u7840\uff0c\u8fd9\u4e9b\u7a81\u53d8\u6216\u7a81\u53d8\u4f53\u5e93\u53ef\u4ee5\u6539\u53d8\u5e95\u7269\u9009\u62e9\u6027\u3001\u53cd\u5e94\u9009\u62e9\u6027\u3001\u4ea7\u7269\u91ca\u653e\u901f\u7387\u7b49\u3002 <sup>[31-32].<\/sup> \u5229\u7528 MD \u7814\u7a76\u5e95\u7269\/\u53cd\u5e94\u9009\u62e9\u6027\u7684\u65b9\u6cd5\u4e4b\u4e00\u662f\u6bd4\u8f83\u5177\u6709\u4e0d\u540c\uff08\u521d\u59cb\u7ed3\u6784\uff09\u7684\u9176-\u5e95\u7269\u590d\u5408\u7269\u7684\u6a21\u62df\u7ed3\u679c\uff0c\u5e76\u9884\u6d4b\u5177\u6709\u8f83\u9ad8\u4eb2\u548c\u529b\uff08\u6216\u8f83\u9ad8\u53cd\u5e94\u6027\uff09\u7684\u5e95\u7269\u6216\u7ed3\u6784\u72b6\u6001\u3002\u8ba1\u7b97\u4eb2\u548c\u6027\uff08\u6216\u53cd\u5e94\u6027\uff09\u7684\u4e25\u683c\u5b9a\u91cf\u65b9\u6cd5\u662f\u81ea\u7531\u80fd\u8ba1\u7b97 <sup>[33-34].<\/sup> \u7531\u4e8e\u81ea\u7531\u80fd\u8ba1\u7b97\u7684\u8ba1\u7b97\u5bc6\u96c6\u6027\uff0c\u76ee\u524d\u7684\u5e94\u7528\u5927\u591a\u91c7\u7528\u5b9a\u6027\u65b9\u6cd5\u8fdb\u884c\u9884\u6d4b\uff1a\u76f8\u5bf9\u4eb2\u548c\u6027\u7684\u5b9a\u6027\u5224\u522b\u53ef\u57fa\u4e8e\u5c0f\u5206\u5b50-\u5927\u5206\u5b50\u590d\u5408\u7269\u7ed3\u6784\u7684\u7a33\u5b9a\u6027\u3001\u5206\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u5e73\u5747\u80fd\u91cf\u7b49\uff0c\u800c\u53cd\u5e94\u6027\u7684\u5b9a\u6027\u5224\u522b\u5219\u57fa\u4e8e\u50ac\u5316\u548c\u53cd\u5e94\u5b98\u80fd\u56e2\u7684\u76f8\u5bf9\u51e0\u4f55\u6784\u578b\u5206\u5e03\u7b49\u3002 <sup>[35].<\/sup> \u8fd9\u79cd\u5b9a\u6027\u5224\u522b\u7684\u7ed3\u679c\u53ef\u4f5c\u4e3a\u8bbe\u8ba1\u5b9a\u5411\u8fdb\u5316\u5e8f\u5217\u5e93\u7684\u57fa\u7840\u3002\u6b64\u5916\uff0cMD \u6a21\u62df\u8fd8\u53ef\u7528\u4e8e\u5206\u6790\u5e95\u7269\u7ed3\u5408\/\u4ea7\u7269\u89e3\u79bb\u5b54\u5468\u56f4\u7684\u70ed\u70b9\u6b8b\u57fa <sup>[36-37].<\/sup> \u8fd9\u7c7b\u5e94\u7528\u6d89\u53ca\u6a21\u62df\u5c0f\u5206\u5b50\u4e0e\u86cb\u767d\u8d28\u7684\u89e3\u79bb\u9014\u5f84\uff0c\u5982\u679c\u6a21\u62df\u65f6\u95f4\u5c3a\u5ea6\u4e0d\u591f\uff0c\u53ef\u4ee5\u4f7f\u7528\u589e\u5f3a\u91c7\u6837\u6280\u672f\u6765\u514b\u670d\u56f0\u96be\u3002 <sup>[38-39].<\/sup><\/p>\n<p>2<\/p>\n<p>\u91cf\u5b50\u529b\u5b66\uff08QM\uff09\u548c\u7ec4\u5408\u91cf\u5b50\u529b\u5b66\/\u5206\u5b50\u529b\u5b66\uff08QM\/MM\uff09\u6a21\u578b<\/p>\n<p>2.1<\/p>\n<p>\u65b9\u6cd5\u4ecb\u7ecd<\/p>\n<p>\u8981\u6a21\u62df\u9176\u50ac\u5316\u8fc7\u7a0b\u4e2d\u7684\u5316\u5b66\u6b65\u9aa4\uff0c\u5982\u5171\u4ef7\u952e\u7684\u751f\u6210\u548c\u65ad\u88c2\u3001\u7535\u5b50\u8f6c\u79fb\u4ee5\u53ca\u4e0d\u540c\u7535\u5b50\u72b6\u6001\u4e4b\u95f4\u7684\u8dc3\u8fc1\uff0c\u5c31\u9700\u8981\u91cf\u5b50\u529b\u5b66\uff08QM\uff09\u6a21\u578b\u3002\u76ee\u524d\uff0c\u8ba1\u7b97\u5316\u5b66\u4e2d\u5e38\u7528\u7684\u91cf\u5b50\u529b\u5b66\u6a21\u578b\u5206\u4e3a\u51e0\u79cd\u7c7b\u578b\uff0c\u5982 ab initio ( <i><em>\u81ea\u59cb<\/em><\/i> )\u3001\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba (DFT) \u548c\u534a\u7ecf\u9a8c\u65b9\u6cd5 <sup>[40].<\/sup> \u5176\u4e2d\uff0c\u534a\u7ecf\u9a8c\u65b9\u6cd5\u7684\u8ba1\u7b97\u6210\u672c\u6700\u4f4e\u3002\u7136\u800c\uff0c\u5b83\u4eec\u90fd\u662f\u975e\u7b2c\u4e00\u539f\u7406\u65b9\u6cd5\uff0c\u8ba1\u7b97\u7ed3\u679c\u7684\u53ef\u9760\u6027\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u53d6\u51b3\u4e8e\u7279\u5b9a\u7684\u7cfb\u7edf\u548c\u95ee\u9898\u3002ab initio \u548c DFT \u65b9\u6cd5\u90fd\u662f\u7b2c\u4e00\u539f\u7406\u65b9\u6cd5\uff0c\u5177\u6709\u901a\u7528\u6027\u3002\u4e0e ab initio \u8ba1\u7b97\u76f8\u6bd4\uff0c\u5b9e\u7528\u7684 DFT \u6a21\u578b\u53ef\u80fd\u5305\u542b\u66f4\u591a\u7684\u7ecf\u9a8c\u7406\u8bba\u8fd1\u4f3c\uff0c\u4f46 DFT \u80fd\u591f\u4ee5\u6781\u9ad8\u7684\u8ba1\u7b97\u6548\u7387\u5904\u7406\u7535\u5b50\u76f8\u5173\u80fd\u3002\u6b64\u5916\uff0c\u5bf9\u4e8e\u8bb8\u591a\u5316\u5b66\u53cd\u5e94\u95ee\u9898\uff0c\u6700\u597d\u7684 DFT \u6a21\u578b\u5bf9\u53cd\u5e94\u8fc7\u7a0b\u4e2d\u80fd\u91cf\u53d8\u5316\u7b49\u5173\u952e\u53c2\u6570\u7684\u8ba1\u7b97\u8bef\u5dee\u5df2\u7ecf\u5c0f\u5230\u7ea6 1 kcal\/mol \u5de6\u53f3\uff0c\u5176\u7ed3\u679c\u8db3\u4ee5\u4f5c\u4e3a\u786e\u5b9a\u7279\u5b9a\u50ac\u5316\u673a\u7406\u6216\u53cd\u5e94\u9014\u5f84\u7684\u5316\u5b66\u5408\u7406\u6027\u7684\u4f9d\u636e\u3002<br \/>\n\u7ed9\u5b9a\u4e00\u4e2a\u5206\u5b50\u7684\u51e0\u4f55\u6784\u578b\uff0c\u5c31\u53ef\u4ee5\u7528 QM \u8ba1\u7b97\u51fa\u5176\u80fd\u91cf\u3002\u8fd9\u88ab\u79f0\u4e3a\u5355\u70b9\u8ba1\u7b97\uff08\u5373\u53ea\u5904\u7406\u51e0\u4f55\u6784\u578b\u7a7a\u95f4\u4e2d\u7684\u4e00\u70b9\uff09\u3002QM \u6a21\u578b\u66f4\u5e38\u7528\u4e8e\u5206\u5b50\u51e0\u4f55\u6784\u578b\u7684\u4f18\u5316\uff0c\u5373\u4ece\u521d\u59cb\u6784\u578b\u8fde\u7eed\u53d8\u5316\u540e\u627e\u5230\u5c40\u90e8\u7a33\u5b9a\u7684\u7ed3\u6784\uff08\u80fd\u91cf\u4f4e\u4e8e\u76f8\u90bb\u7ed3\u6784\uff09\uff0c\u6216\u627e\u5230\u8fde\u63a5\u53cd\u5e94\u7269\u548c\u751f\u6210\u7269\u7684\u6700\u4f4e\u80fd\u91cf\u8def\u5f84\uff0c\u4ee5\u53ca\u8def\u5f84\u4e0a\u7684\u8fc7\u6e21\u6001\u3002\u8fd9\u4e9b\u8ba1\u7b97\u7684\u8ba1\u7b97\u91cf\u5f88\u5927\uff0c\u56e0\u4e3a\u9700\u8981\u8003\u8651\u548c\u6bd4\u8f83\u4e0d\u540c\u7684\u51e0\u4f55\u6784\u578b\uff0c\u901a\u5e38\u9700\u8981\u8fdb\u884c\u6570\u4e07\u81f3\u6570\u5343\u6b21\u5355\u70b9\u8ba1\u7b97\u3002\u8282\u7701\u8ba1\u7b97\u91cf\u7684\u5e38\u89c1\u7b56\u7565\u662f\uff0c\u9996\u5148\u4f7f\u7528\u7cbe\u5ea6\u6709\u9650\u7684\u9ad8\u6548\u8d28\u91cf\u7ba1\u7406\u6a21\u578b\u4f18\u5316\u5927\u8303\u56f4\u7684\u53cd\u5e94\u8def\u5f84\u641c\u7d22\uff0c\u7136\u540e\u5728\u641c\u7d22\u5230\u7684\u6700\u4f4e\u80fd\u91cf\u6784\u578b\/\u8def\u5f84\u9644\u8fd1\u4f7f\u7528\u7cbe\u5ea6\u66f4\u9ad8\u7684\u6a21\u578b\u5b8c\u6210\u6784\u578b\u4f18\u5316\uff0c\u6216\u8005\u8fdb\u884c\u5355\u70b9\u8ba1\u7b97\u3002<br \/>\n\u76ee\u524d\uff0c\u5c06\u7b2c\u4e00\u539f\u7406 QM \u65b9\u6cd5\u5e94\u7528\u4e8e\u6574\u4e2a\u9176\u5206\u5b50\u7684\u8ba1\u7b97\u91cf\u5f88\u5927\uff0c\u57fa\u672c\u4e0a\u4ec5\u9650\u4e8e\u5355\u70b9\u8ba1\u7b97\uff0c\u4ecd\u7136\u7f3a\u4e4f\u5b9e\u7528\u6027\u3002QM\/MM \u6a21\u578b\uff08\u56fe 2\uff09\u901a\u5e38\u7528\u4e8e\u5927\u5206\u5b50 <sup>[11].<\/sup> \u5728\u8fd9\u4e00\u6a21\u578b\u4e2d\uff0c\u5206\u5b50\u7cfb\u7edf\u81f3\u5c11\u5206\u4e3a\u4e24\u90e8\u5206\uff1a\u76f4\u63a5\u53c2\u4e0e\u5316\u5b66\u53cd\u5e94\u7684\u90e8\u5206\u7528 QM \u6a21\u578b\u5904\u7406\uff0c\u5176\u4f59\u90e8\u5206\u7528\u5206\u5b50\u529b\u5b66\uff08MM\uff09\u6a21\u578b\u5904\u7406\u3002\u5904\u7406 QM-MM \u8fb9\u754c\u548c\u76f8\u4e92\u4f5c\u7528\u6709\u51e0\u79cd\u4e0d\u540c\u7684\u7b56\u7565 <sup>[41].<\/sup> \u5728\u7b2c\u4e00\u539f\u7406\u7684 QM\/MM \u6a21\u578b\u4e2d\uff0cQM \u8ba1\u7b97\u7684\u6210\u672c\u8fdc\u9ad8\u4e8e MM\u3002\u56e0\u6b64\uff0c\u6784\u8c61\u4f18\u5316\u65b9\u6cd5\u4e3b\u8981\u7528\u4e8e QM \u533a\u57df\uff0c\u4ee5\u9884\u6d4b\u6216\u6a21\u62df\u5176\u51e0\u4f55\u5f62\u72b6\uff0c\u800c\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53ef\u7528\u4e8e MM \u90e8\u5206\u7684\u91c7\u6837\u3002 <sup>[42].<\/sup> \u8fd9\u610f\u5473\u7740\u8ba1\u7b97\u7ed3\u679c\u53ef\u80fd\u5bf9\u7cfb\u7edf QM \u533a\u57df\u7684\u521d\u59cb\u7ed3\u6784\u66f4\u4e3a\u654f\u611f\u3002\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u9700\u8981\u4f7f\u7528\u4e0d\u540c\u7684\u521d\u59cb\u7ed3\u6784\u6a21\u578b\u8fdb\u884c\u8ba1\u7b97\uff0c\u4ee5\u83b7\u5f97\u53ef\u9760\u7684\u7ed3\u679c\u3002\u5982\u679c\u534a\u7ecf\u9a8c\u65b9\u6cd5 <sup>[43] \u6216<\/sup> \u7ecf\u9a8c\u4ef7\u952e\u7406\u8bba <sup>[44-45]<\/sup> \u7528\u4e8e\u8d28\u91cf\u7ba1\u7406\u90e8\u5206 <sup>,<\/sup> \u901a\u8fc7\u66f4\u957f\u65f6\u95f4\u7684 QM\/MM MD \u91c7\u6837\uff0c\u6709\u53ef\u80fd\u66f4\u5145\u5206\u5730\u63a2\u7d22\u6784\u8c61\u7a7a\u95f4\u5e76\u51cf\u5c11\u521d\u59cb\u7ed3\u6784\u7684\u5f71\u54cd\u3002<\/p>\n<p>\u56fe <strong>2 <\/strong> \u91cf\u5b50\u529b\u5b66 <strong>(QM)\/Molecular<\/strong> \u673a\u68b0 <strong> (MM)<\/strong> \u6a21\u578b<br \/>\n\u56fe 2 \u91cf\u5b50\u529b\u5b66\uff08QM\uff09\/\u5206\u5b50\u529b\u5b66\uff08MM\uff09\u6a21\u578b\u3002<\/p>\n<p>2.2<\/p>\n<p>\u65b9\u6cd5\u7684\u5e94\u7528<\/p>\n<p><sup>\u4e24\u8005<\/sup> QM \u6a21\u578b <sup>[10]\u548c<\/sup> QM\/MM \u6a21\u578b <sup>[41]<\/sup> \u5df2\u88ab\u5e7f\u6cdb\u7528\u4e8e\u9176\u50ac\u5316\u53cd\u5e94\u5316\u5b66\u673a\u5236\u7684\u7406\u8bba\u9884\u6d4b\u548c\u68c0\u9a8c\u3002\u5176\u7ed3\u679c\u53ef\u4ee5\u5e2e\u52a9\u6211\u4eec\u8fa8\u522b\u54ea\u4e9b\u5173\u952e\u6b8b\u57fa\u53c2\u4e0e\u4e86\u5316\u5b66\u53cd\u5e94\u8fc7\u7a0b\uff0c\u627e\u5230\u53cd\u5e94\u7684\u9650\u901f\u6b65\u9aa4\uff0c\u5efa\u7acb\u53cd\u5e94\u4e2d\u95f4\u4f53\u548c\u8fc7\u6e21\u6001\u7684\u7ed3\u6784\u6a21\u578b\uff0c\u5206\u6790\u5b83\u4eec\u5982\u4f55\u4e0e\u9176\u73af\u5883\u76f8\u4e92\u4f5c\u7528\u7b49\u3002\u4e0e QM \u7c07\u6a21\u578b\u76f8\u6bd4\uff0cQM\/MM \u6a21\u578b\u80fd\u66f4\u771f\u5b9e\u5730\u6a21\u62df\u5316\u5b66\u53cd\u5e94\u4e2d\u5fc3\u6240\u5904\u7684\u9176\u73af\u5883\u3002QM\/MM \u5df2\u88ab\u5e7f\u6cdb\u7528\u4e8e\u7406\u8bba\u9884\u6d4b\/\u68c0\u9a8c\u9176\u50ac\u5316\u7684\u5316\u5b66\u673a\u5236\uff0c\u4ee5\u53ca\u5206\u6790\u548c\u9884\u6d4b\u73af\u5883\u6c28\u57fa\u9178\u6b8b\u57fa\u5bf9\u50ac\u5316\u8fc7\u7a0b\u53ef\u80fd\u4ea7\u751f\u7684\u5f71\u54cd\u3002 <sup>[46].<\/sup> \u539f\u5219\u4e0a\uff0c\u8fd9\u4e9b\u7ed3\u679c\u53ef\u7528\u4e8e\u6307\u5bfc\u5b9a\u5411\u8fdb\u5316\u7a81\u53d8\u5e93\u7684\u8bbe\u8ba1\uff0c\u76ee\u7684\u662f\u63d0\u9ad8\u50ac\u5316\u6d3b\u6027\u548c\u6539\u53d8\u7279\u5f02\u6027\u6216\u9009\u62e9\u6027\u3002\u66f4\u5177\u6311\u6218\u6027\u7684\u7814\u7a76\u662f\u6839\u636eQM\u6216QM\/MM\u9884\u6d4b\u7684\u8fc7\u6e21\u6001\u7ed3\u6784\u6a21\u578b\uff0c\u4ece\u96f6\u5f00\u59cb\u8bbe\u8ba1\u65b0\u7684\u6d3b\u6027\u4e2d\u5fc3\uff0c\u4ece\u800c\u83b7\u5f97\u5168\u65b0\u7684\u4eba\u5de5\u9176\u3002 <sup>[47].<\/sup><\/p>\n<p>3<\/p>\n<p>\u9759\u7535\u8fde\u7eed\u4ecb\u8d28\u5efa\u6a21<\/p>\n<p>3.1<\/p>\n<p>\u8be5\u65b9\u6cd5\u7684\u539f\u7406<\/p>\n<p>\u9176\u50ac\u5316\u4f5c\u7528\u51e0\u4e4e\u603b\u662f\u5728\u7279\u5b9a\u7684\u6eb6\u6db2\u73af\u5883\u4e2d\u5b8c\u6210\u7684\u3002\u6eb6\u5242\u6548\u5e94\u5bf9\u9176\u7684\u7279\u6027\u6709\u7740\u81f3\u5173\u91cd\u8981\u7684\u5f71\u54cd\u3002\u7528\u4e8e\u8ba1\u7b97\u5316\u5b66\u5904\u7406\u7684\u6eb6\u5242\u6548\u5e94\u7684\u6a21\u578b\u53ef\u5206\u4e3a\u4e24\u7c7b\uff1a\u663e\u5f0f\u6eb6\u5242\u6a21\u578b\uff0c\u4f8b\u5982\u5206\u5b50\u529b\u5b66\u529b\u573a\u6216\u91cf\u5b50\u529b\u5b66\u6a21\u578b\uff0c\u5176\u4e2d\u6bcf\u4e2a\u6eb6\u5242\u5206\u5b50\u53ca\u5176\u4e2d\u7684\u6bcf\u4e2a\u539f\u5b50\u90fd\u660e\u786e\u5305\u542b\u5728\u6a21\u578b\u4e2d\uff1b\u9690\u5f0f\u6eb6\u5242\u6216\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b <sup>[48]\uff0c\u5176\u4e2d<\/sup> \u8be5\u6a21\u578b\u4e0d\u5305\u62ec\u6eb6\u5242\u5206\u5b50\u548c\u539f\u5b50\uff0c\u800c\u662f\u7528\u6240\u8c13\u7684 \"\u6eb6\u5242\u5e73\u5747\u573a \"\u6765\u5904\u7406\u6eb6\u5242\u6548\u5e94\u3002\u663e\u5f0f\u6eb6\u5242\u6a21\u578b\u7684\u4f18\u70b9\u662f\u80fd\u591f\u4ee5\u5b8c\u5168\u4e00\u81f4\u7684\u65b9\u5f0f\u5904\u7406\u6eb6\u8d28\u548c\u6eb6\u5242\uff0c\u771f\u5b9e\u5730\u6a21\u62df\u7279\u5b9a\u7684\u76f8\u4e92\u4f5c\u7528\uff0c\u5982\u6eb6\u8d28-\u6eb6\u5242\u6c22\u952e\u3001\u76d0\u952e\u7b49\u3002\u7f3a\u70b9\u662f\u6eb6\u5242\u5206\u5b50\u6570\u91cf\u5927\uff0c\u8ba1\u7b97\u91cf\u5927\u3002\u6b64\u5916\uff0c\u6eb6\u5242\u968f\u673a\u4e0a\u5347\u5bf9\u7cfb\u7edf\u603b\u80fd\u91cf\u7684\u5f71\u54cd\u5f88\u5927\uff0c\u5fc5\u987b\u8fdb\u884c\u957f\u65f6\u95f4\u7684\u6a21\u62df\u6837\u672c\u5e73\u5747\u624d\u80fd\u6d88\u9664\u4e0a\u5347\u7684\u5f71\u54cd\u3002\u9690\u85cf\u6eb6\u5242\u6a21\u578b\u63cf\u7ed8\u4e86\u6eb6\u5242\u7684\u5e73\u5747\u6548\u5e94\uff0c\u5e76\u5bf9\u6eb6\u5242\u7684\u70ed\u529b\u5b66\u6da8\u843d\u8fdb\u884c\u4e86\u5e73\u5747\u3002<br \/>\n\u4e3a\u7b80\u5316\u5904\u7406\uff0c\u6211\u4eec\u901a\u5e38\u5728\u9690\u85cf\u6eb6\u5242\u6a21\u578b\u4e2d\u5c06\u975e\u6781\u6027\u6eb6\u5242\u6548\u5e94\uff08\u758f\u6c34\u6548\u5e94\uff09\u4e0e\u6781\u6027\u6eb6\u5242\u6548\u5e94\u5206\u5f00\u3002\u7ecf\u9a8c\u8868\u660e\uff0c\u975e\u6781\u6027\u6eb6\u8d28\u7684\u6eb6\u89e3\u81ea\u7531\u80fd\u4e0e\u5176\u6eb6\u5242\u53ef\u53ca\u8868\u9762\u79ef\uff08SASA\uff09\u6210\u6b63\u6bd4\u3002\u56e0\u6b64\uff0cSASA \u6eb6\u89e3\u6a21\u578b\u901a\u5e38\u7528\u4e8e\u6b64\u90e8\u5206\u3002\u8be5\u6a21\u578b\u7684\u53c2\u6570\u5305\u62ec\u8ba1\u7b97 SASA \u6240\u9700\u7684\u539f\u5b50\u534a\u5f84\u3001\u6eb6\u5242\u5206\u5b50\u534a\u5f84\uff08\u6c34\u5206\u5b50\u4e3a 1.4 \u00c5\uff09\u4ee5\u53ca\u6eb6\u89e3\u81ea\u7531\u80fd\u4e0e SASA \u6210\u6bd4\u4f8b\u7684\u6bd4\u4f8b\u5e38\u6570\u3002\u8fd9\u4e9b\u53c2\u6570\u4e00\u822c\u901a\u8fc7\u62df\u5408\u5c0f\u5206\u5b50\u6eb6\u89e3\u81ea\u7531\u80fd\u7684\u5b9e\u9a8c\u503c\u6765\u786e\u5b9a\u3002<br \/>\n\u8003\u8651\u6781\u6027\u6eb6\u5242\u6548\u5e94\u7684\u6700\u5e38\u7528\u6a21\u578b\u5c06\u6eb6\u5242\u5360\u636e\u7684\u533a\u57df\u89c6\u4e3a\u5177\u6709\u7279\u5b9a\u4ecb\u7535\u5e38\u6570\uff08\u6c34\u7684\u4ecb\u7535\u5e38\u6570\u4e3a 78.4\uff09\u7684\u8fde\u7eed\u4ecb\u8d28\uff0c\u800c\u5c06\u6eb6\u8d28\u533a\u57df\u89c6\u4e3a\u7531\u5177\u6709\u4f4e\u4ecb\u7535\u5e38\u6570\uff08\u901a\u5e38\u4e3a 2-8\uff09\u6216\u771f\u7a7a\uff08\u4ecb\u7535\u5e38\u6570\u4e3a 1\uff09\u7684\u4ecb\u8d28\u5360\u636e\uff08\u56fe 3A\uff09\u3002\u8fde\u7eed\u4ecb\u8d28\u88ab\u6eb6\u8d28\u533a\u7535\u8377\u5206\u5e03\u4ea7\u751f\u7684\u9759\u7535\u573a\u6781\u5316\uff0c\u7531\u6b64\u4ea7\u751f\u7684\u6781\u5316\u7535\u8377\u5206\u5e03\u53cd\u8fc7\u6765\u53c8\u5728\u6eb6\u8d28\u533a\u4ea7\u751f\u4f5c\u7528\u4e8e\u6eb6\u8d28\u7535\u8377\u7684\u9759\u7535\u573a\u3002\u6781\u5316\u7535\u8377\u4ea7\u751f\u7684\u7535\u573a\u79f0\u4e3a\u53cd\u5e94\u573a\u3002\u56e0\u6b64\uff0c\u9759\u7535\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b\u4e5f\u88ab\u79f0\u4e3a\u53cd\u5e94\u573a\u6a21\u578b\u3002\u5728\u6eb6\u5242\u533a\u6ca1\u6709\u81ea\u7531\u79bb\u5b50\u7684\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b\u4e2d\uff0c\u7a7a\u95f4\u9759\u7535\u52bf\u4e0e\u7a7a\u95f4\u7535\u8377\u5206\u5e03\u4e4b\u95f4\u7684\u5173\u7cfb\u6ee1\u8db3\u6cca\u677e\u65b9\u7a0b\u3002\u5bf9\u4e8e\u542b\u6709\u81ea\u7531\u79bb\u5b50\u7684\u6eb6\u6db2\u73af\u5883\uff0c\u79bb\u5b50\u7684\u7a7a\u95f4\u5206\u5e03\u4f1a\u53d7\u5230\u7a7a\u95f4\u9759\u7535\u52bf\u7684\u5f71\u54cd\u3002\u8003\u8651\u5230\u8fd9\u4e00\u56e0\u7d20\uff0c\u7a7a\u95f4\u9759\u7535\u52bf\u4e0e\u7a7a\u95f4\u7535\u8377\u5206\u5e03\u4e4b\u95f4\u7684\u5173\u7cfb\u6ee1\u8db3\u6cca\u677e-\u6ce2\u5c14\u5179\u66fc\u65b9\u7a0b\uff08Poisson-Boltzmann equation\uff0c\u7b80\u79f0 PB \u65b9\u7a0b\uff09\u3002PB \u65b9\u7a0b\u662f\u5173\u4e8e\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u9759\u7535\u52bf\u5206\u5e03\u4e0e\u7535\u8377\u548c\u7535\u4ecb\u8d28\u5206\u5e03\u4e4b\u95f4\u5173\u7cfb\u7684\u504f\u5fae\u5206\u65b9\u7a0b\uff0c\u53ef\u4ee5\u7528\u6570\u503c\u65b9\u6cd5\u6c42\u89e3\u3002\u6c42\u89e3\u9176\u7b49\u5927\u5206\u5b50\u7cfb\u7edf\u7684 PB \u65b9\u7a0b\u6700\u5e38\u7528\u7684\u6570\u503c\u65b9\u6cd5\u662f\u6709\u9650\u5dee\u5206\u6cd5\uff08FD\uff09\uff0c\u7edf\u79f0\u4e3a FDPB \u6a21\u578b\uff08\u56fe 3B\uff09\u3002 <sup>[14].<\/sup> \u5229\u7528 FDPB \u53ef\u4ee5\u6839\u636e\u6eb6\u8d28\u7684\u7a7a\u95f4\u7535\u8377\u5206\u5e03\u8ba1\u7b97\u4e09\u7ef4\u9759\u7535\u52bf\uff0c\u8fdb\u800c\u8ba1\u7b97\u9759\u7535\u81ea\u7531\u80fd\u7b49\u5176\u4ed6\u6027\u8d28\u3002\u5728\u5c0f\u5206\u5b50\u4f53\u7cfb\u7684\u8d28\u91cf\u7ba1\u7406\u8ba1\u7b97\u4e2d\uff0c\u53cd\u5e94\u573a\u901a\u5e38\u7b49\u540c\u4e8e\u5206\u5b50\u8868\u9762\u7535\u8377\u5206\u5e03\u4ea7\u751f\u7684\u7535\u573a\uff0c\u76f8\u5e94\u7684\u6a21\u578b\u79f0\u4e3a\u53ef\u6781\u5316\u8fde\u7eed\u4ecb\u8d28\uff08PCM\uff09\u6a21\u578b\u3002<br \/>\n\u6700\u5e38\u7528\u7684\u6781\u6027\u6eb6\u5242\u6548\u5e94\u6a21\u578b\u662f\u5c06\u6eb6\u5242\u5360\u636e\u7684\u533a\u57df\u89c6\u4e3a\u5177\u6709\u7279\u5b9a\u4ecb\u7535\u5e38\u6570\uff08\u6c34\u4e3a 78.4\uff09\u7684\u8fde\u7eed\u4ecb\u8d28\uff0c\u800c\u5c06\u6eb6\u8d28\u533a\u57df\u89c6\u4e3a\u5177\u6709\u4f4e\u4ecb\u7535\u5e38\u6570\uff08\u901a\u5e38\u4e3a 2-8\uff09\u6216\u771f\u7a7a\uff08\u4ecb\u7535\u5e38\u6570\u4e3a 1\uff09\u7684\u4ecb\u8d28\uff08\u56fe 3A\uff09\u3002\u6eb6\u8d28\u533a\u57df\u7684\u7535\u8377\u5206\u5e03\u6240\u4ea7\u751f\u7684\u9759\u7535\u573a\u4f1a\u4f7f\u8fde\u7eed\u4ecb\u8d28\u6781\u5316\uff0c\u7531\u6b64\u4ea7\u751f\u7684\u6781\u5316\u7535\u8377\u5206\u5e03\u53cd\u8fc7\u6765\u53c8\u4f1a\u5728\u6eb6\u8d28\u533a\u57df\u4ea7\u751f\u4f5c\u7528\u4e8e\u6eb6\u8d28\u7535\u8377\u7684\u9759\u7535\u573a\u3002\u6781\u5316\u7535\u8377\u4ea7\u751f\u7684\u7535\u573a\u79f0\u4e3a\u53cd\u5e94\u573a\u3002\u56e0\u6b64\uff0c\u9759\u7535\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b\u4e5f\u88ab\u79f0\u4e3a\u53cd\u5e94\u573a\u6a21\u578b\u3002\u5728\u6eb6\u5242\u533a\u6ca1\u6709\u81ea\u7531\u79bb\u5b50\u7684\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b\u4e2d\uff0c\u7a7a\u95f4\u9759\u7535\u52bf\u4e0e\u7a7a\u95f4\u7535\u8377\u5206\u5e03\u4e4b\u95f4\u7684\u5173\u7cfb\u6ee1\u8db3\u6cca\u677e\u65b9\u7a0b\u3002\u5bf9\u4e8e\u542b\u6709\u81ea\u7531\u79bb\u5b50\u7684\u6eb6\u6db2\u73af\u5883\uff0c\u79bb\u5b50\u7684\u7a7a\u95f4\u5206\u5e03\u4f1a\u53d7\u5230\u7a7a\u95f4\u9759\u7535\u52bf\u7684\u5f71\u54cd\u3002\u8003\u8651\u5230\u8fd9\u4e00\u56e0\u7d20\uff0c\u7a7a\u95f4\u9759\u7535\u52bf\u4e0e\u7a7a\u95f4\u7535\u8377\u5206\u5e03\u4e4b\u95f4\u7684\u5173\u7cfb\u6ee1\u8db3\u6cca\u677e-\u6ce2\u5c14\u5179\u66fc\u65b9\u7a0b\uff08Poisson-Boltzmann equation\uff0c\u7b80\u79f0 PB \u65b9\u7a0b\uff09\u3002PB \u65b9\u7a0b\u662f\u5173\u4e8e\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u9759\u7535\u52bf\u5206\u5e03\u4e0e\u7535\u8377\u548c\u7535\u4ecb\u8d28\u5206\u5e03\u4e4b\u95f4\u5173\u7cfb\u7684\u504f\u5fae\u5206\u65b9\u7a0b\uff0c\u53ef\u4ee5\u7528\u6570\u503c\u65b9\u6cd5\u6c42\u89e3\u3002\u6c42\u89e3\u9176\u7b49\u5927\u5206\u5b50\u7cfb\u7edf\u7684 PB \u65b9\u7a0b\u6700\u5e38\u7528\u7684\u6570\u503c\u65b9\u6cd5\u662f\u6709\u9650\u5dee\u5206\u6cd5\uff08FD\uff09\uff0c\u7edf\u79f0\u4e3a FDPB \u6a21\u578b\uff08\u56fe 3B\uff09\u3002 <sup>[14].<\/sup> \u5229\u7528 FDPB \u53ef\u4ee5\u6839\u636e\u6eb6\u8d28\u7684\u7a7a\u95f4\u7535\u8377\u5206\u5e03\u8ba1\u7b97\u4e09\u7ef4\u9759\u7535\u52bf\uff0c\u8fdb\u800c\u8ba1\u7b97\u9759\u7535\u81ea\u7531\u80fd\u7b49\u5176\u4ed6\u6027\u8d28\u3002\u5728\u5c0f\u5206\u5b50\u7cfb\u7edf\u7684\u8d28\u91cf\u7ba1\u7406\u8ba1\u7b97\u4e2d\uff0c\u53cd\u5e94\u573a\u901a\u5e38\u7b49\u540c\u4e8e\u5206\u5b50\u8868\u9762\u7535\u8377\u5206\u5e03\u4ea7\u751f\u7684\u7535\u573a\uff0c\u76f8\u5e94\u7684\u6a21\u578b\u79f0\u4e3a\u53ef\u6781\u5316\u8fde\u7eed\u4ecb\u8d28\uff08PCM\uff09\u6a21\u578b\u3002<\/p>\n<p>\u56fe <strong>3 <\/strong> \u9759\u7535\u8fde\u7eed\u6a21\u578b <strong>(A)<\/strong> \u548c\u6709\u9650\u5dee\u5206\u6cca\u677e-\u6ce2\u5c14\u5179\u66fc <strong>\uff08\u53d1\u5c55\u653f\u7b56\u5c40\uff09 <\/strong> \u65b9\u6cd5 <strong>(B)<\/strong><br \/>\n\u56fe 3 \u9759\u7535\u8fde\u7eed\u4f53\u6a21\u578b (A) \u548c\u6709\u9650\u5dee\u5206\u6cca\u677e-\u6ce2\u5c14\u5179\u66fc (FDPB) \u65b9\u6cd5 (B)\u3002<\/p>\n<p>3.2<\/p>\n<p>\u65b9\u6cd5\u7684\u5e94\u7528<\/p>\n<p>\u8fde\u7eed\u6a21\u578b\u7684\u91cd\u8981\u5e94\u7528\u4e4b\u4e00\u662f\u7814\u7a76\u9176\u5206\u5b50\u4e2d\u5e26\u7535\u6c28\u57fa\u9178\u4fa7\u94fe\u57fa\u56e2\u7684\u8d28\u5b50\u5316\u72b6\u6001\u3002\u8f6f\u4ef6 PROPKA \u901a\u8fc7\u6c42\u89e3 PB \u65b9\u7a0b\u6765\u8ba1\u7b97\u4e0d\u540c\u8d28\u5b50\u5316\u72b6\u6001\u4e0b\u7684\u9759\u7535\u81ea\u7531\u80fd\uff0c\u4ece\u800c\u9884\u6d4b\u6bcf\u4e2a\u53ef\u89e3\u79bb\u57fa\u56e2\u7684 pKa <sup>[50].<\/sup> \u9176\u5206\u5b50\u7684\u8868\u9762\u9759\u7535\u4f4d\u5206\u5e03\u662f\u5f71\u54cd\u9176\u5e95\u7269\u9009\u62e9\u6027\u7684\u4e00\u4e2a\u91cd\u8981\u56e0\u7d20\u3002\u9274\u4e8e\u9176\u5206\u5b50\u7684\u7a7a\u95f4\u7ed3\u6784\u548c\u8d28\u5b50\u5316\u72b6\u6001\uff0c\u53ef\u4ee5\u901a\u8fc7 FDPB \u65b9\u6cd5\u8ba1\u7b97\u51fa\u9176\u5206\u5b50\u7684\u8868\u9762\u9759\u7535\u4f4d\u5206\u5e03\uff0c\u8be5\u65b9\u6cd5\u8fd8\u80fd\u9884\u6d4b\u6c28\u57fa\u9178\u6b8b\u57fa\u7a81\u53d8\u6216\u73af\u5883 pH \u503c\u53d8\u5316\u3001\u79bb\u5b50\u6d53\u5ea6\u53d8\u5316\u7b49\u5bf9\u8868\u9762\u9759\u7535\u4f4d\u7684\u5f71\u54cd\u3002 <sup>[14].<\/sup><br \/>\n\u4f7f\u7528 QM \u7c07\u6a21\u578b\u7814\u7a76\u9176\u50ac\u5316\u7684\u5316\u5b66\u6b65\u9aa4\u65f6\uff0c\u901a\u5e38\u9700\u8981\u4f7f\u7528 PCM \u6a21\u578b\u6a21\u62df\u73af\u5883\u5bf9\u53cd\u5e94\u533a\u7684\u9759\u7535\u5f71\u54cd\u3002\u5982\u679c\u53cd\u5e94\u8fc7\u7a0b\u6d89\u53ca\u7535\u8377\u5206\u5e03\u7684\u91cd\u5927\u53d8\u5316\uff0c\u4e0d\u4f7f\u7528\u8fde\u7eed\u4ecb\u8d28\u7684\u771f\u7a7a QM \u8ba1\u7b97\u7ed3\u679c\u5c31\u4e0d\u5408\u7406\uff0c\u751a\u81f3\u53ef\u80fd\u5bfc\u81f4\u9519\u8bef\u7684\u5b9a\u6027\u7ed3\u8bba\u3002\u5728 QM\/MM \u6a21\u578b\u4e2d\uff0c\u53cd\u5e94\u4e2d\u5fc3\u4e00\u822c\u88ab\u53ef\u6eb6\u6027\u5206\u5b50\u5305\u56f4\uff0c\u8fd9\u4e9b\u5206\u5b50\u6309 MM \u65b9\u5f0f\u5904\u7406\uff0c\u4e00\u822c\u65e0\u9700\u8003\u8651\u8fde\u7eed\u4ecb\u8d28\u53cd\u5e94\u573a\u3002\u4f46\u662f\uff0c\u5982\u679c\u7cfb\u7edf\u7684\u51c0\u7535\u8377\u5728\u53cd\u5e94\u524d\u540e\u53d1\u751f\u53d8\u5316\uff08\u5982\u6c27\u5316\u8fd8\u539f\u7535\u4f4d\u8ba1\u7b97\uff09\uff0c\u5219\u5f88\u53ef\u80fd\u9700\u8981\u8003\u8651\u7cfb\u7edf\u8fb9\u754c\u5916\u6eb6\u6db2\u73af\u5883\u5bf9\u53cd\u5e94\u81ea\u7531\u80fd\u7684\u8d21\u732e\uff0c\u5728\u8fd9\u79cd\u60c5\u51b5\u4e0b\uff0c\u53ef\u4ee5\u4f7f\u7528\u8fde\u7eed\u4ecb\u8d28\u6a21\u578b\u5bf9 QM\/MM \u7ed3\u679c\u8fdb\u884c\u4fee\u6b63\u3002<br \/>\n\u4f5c\u4e3a\u4e00\u79cd\u517c\u987e\u6548\u7387\u548c\u51c6\u786e\u6027\u7684\u65b9\u6cd5\uff0cMM\/PBSA \u53ef\u7528\u4e8e\u5206\u6790\u86cb\u767d\u8d28-\u86cb\u767d\u8d28\u548c\u86cb\u767d\u8d28-\u5c0f\u5206\u5b50\u590d\u5408\u7269\u7684\u4eb2\u548c\u529b <sup>[49].<\/sup> \u4e3a\u4e86\u6d88\u9664\u8bef\u5dee\uff0c\u4f20\u7edf\u7684\u65b9\u6cd5\u662f\u5bf9\u590d\u5408\u7269\u8fdb\u884c\u663e\u5f0f\u6eb6\u5242\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\uff0c\u5f97\u5230\u4e00\u7cfb\u5217\u6784\u8c61\uff1b\u9488\u5bf9\u6bcf\u4e2a\u590d\u5408\u7269\u6784\u8c61\uff0c\u5206\u522b\u8ba1\u7b97\u590d\u5408\u7269\u6574\u4f53\u548c\u7ec4\u6210\u590d\u5408\u7269\u7684\u6bcf\u4e2a\u5355\u4f53\u7684 MM\/PBSA \u80fd\u91cf\uff1b\u5229\u7528\u6574\u4e2a\u6784\u8c61\u7684\u6574\u4f53 MM\/PBSA \u80fd\u91cf\u4e0e\u5355\u4f53 MM\/PBSA \u80fd\u91cf\u4e4b\u5dee\u7684\u5e73\u5747\u503c\u6765\u8fd1\u4f3c\u8ba1\u7b97\u7ed3\u5408\u81ea\u7531\u80fd\u3002\u8fd9\u79cd\u65b9\u6cd5\u53ef\u7528\u4e8e\u5206\u6790\u5f71\u54cd\u5e95\u7269\u4eb2\u548c\u529b\u7684\u70ed\u70b9\u6b8b\u57fa\uff0c\u4e5f\u53ef\u7528\u4e8e\u9884\u6d4b\u7a81\u53d8\u4f53\u7684\u5e95\u7269\u9009\u62e9\u6027\u53d8\u5316\u3002<\/p>\n<p>4<\/p>\n<p>\u5176\u4ed6\u65b9\u6cd5<\/p>\n<p>4.1<\/p>\n<p>\u5206\u5b50\u5bf9\u63a5<\/p>\n<p>\u5bf9\u63a5\u662f\u6307\u6839\u636e\u5355\u4f53\u7ed3\u6784\u9884\u6d4b\u590d\u5408\u7269\u7ed3\u6784\uff08\u548c\u4eb2\u548c\u529b\uff09\u7684\u8ba1\u7b97\u8fc7\u7a0b\u3002\u5c0f\u5206\u5b50-\u86cb\u767d\u8d28\u5bf9\u63a5\u662f\u57fa\u4e8e\u7ed3\u6784\u7684\u836f\u7269\u865a\u62df\u7b5b\u9009\u7684\u6838\u5fc3\u5de5\u5177\uff0c\u76ee\u524d\u5df2\u5f00\u53d1\u51fa\u591a\u79cd\u7b97\u6cd5 <sup>[13].<\/sup> \u8fd9\u4e9b\u7b97\u6cd5\u548c\u6a21\u578b\u4e5f\u53ef\u7528\u4e8e\u5e95\u7269-\u9176\u590d\u5408\u7269\u7684\u5bf9\u63a5\u3002\u865a\u62df\u836f\u7269\u7b5b\u9009\u9700\u8981\u8003\u8651\u5927\u91cf\u4e0d\u540c\u7684\u5c0f\u5206\u5b50\uff0c\u51fa\u4e8e\u8ba1\u7b97\u6548\u7387\u7684\u8003\u8651\uff0c\u5206\u5b50\u5bf9\u63a5\u8ba1\u7b97\u5f80\u5f80\u4e0d\u8003\u8651\u53d7\u4f53\uff08\u6216\u4ec5\u4fa7\u94fe\uff09\u7684\u7ed3\u6784\u53d8\u5316\u3002\u4e0e\u865a\u62df\u7b5b\u9009\u4e0d\u540c\uff0c\u5e95\u7269-\u9176\u5bf9\u63a5\u7814\u7a76\u901a\u5e38\u53ea\u8003\u8651\u4e00\u79cd\u6216\u51e0\u79cd\u4e0d\u540c\u7684\u5e95\u7269\uff0c\u539f\u5219\u4e0a\u53ef\u4ee5\u66f4\u5145\u5206\u5730\u8003\u8651\u9176\u7684\u7ed3\u6784\u53d8\u5316\u3002\u8981\u505a\u5230\u8fd9\u4e00\u70b9\uff0c\u6700\u76f4\u63a5\u7684\u65b9\u6cd5\u662f\u901a\u8fc7\u6784\u8c61\u53d6\u6837\u65b9\u6cd5\uff08\u5982 MD\uff09\u83b7\u5f97\u4e0d\u540c\u7684\u9176\u7ed3\u6784\uff0c\u5e76\u5206\u522b\u4e0e\u5e95\u7269\u5bf9\u63a5\u3002\u5728\u5e95\u7269-\u9176\u5bf9\u63a5\u4e2d\uff0c\u901a\u5e38\u8fd8\u53ef\u4ee5\u5229\u7528\u5e95\u7269\u548c\u50ac\u5316\u529f\u80fd\u57fa\u56e2\u7684\u76f8\u5bf9\u7a7a\u95f4\u6392\u5217\u6765\u7b5b\u9009\/\u8bc4\u4f30\u5bf9\u63a5\u7ed3\u679c\u3002<\/p>\n<p>4.2<\/p>\n<p>\u6839\u636e\u51e0\u4f55\u5f62\u72b6\u9884\u6d4b\u5c0f\u5206\u5b50\u5b54\u9699<\/p>\n<p>\u5927\u91cf\u5b9e\u9a8c\u7814\u7a76\u53d1\u73b0\uff0c\u4e00\u4e9b\u8fdc\u79bb\u6d3b\u6027\u4e2d\u5fc3\u7684\u7a81\u53d8\u4f1a\u5bf9\u9176\u7684\u50ac\u5316\u6027\u80fd\u4ea7\u751f\u5f88\u5927\u5f71\u54cd\u3002\u5176\u4e2d\u4e00\u4e9b\u4f4d\u70b9\u53ef\u80fd\u901a\u8fc7\u6539\u53d8\u5e95\u7269\u7ed3\u5408\/\u4ea7\u7269\u91ca\u653e\u5b54\u9053\u800c\u53d1\u6325\u4f5c\u7528\uff0c\u5b54\u9053\u5927\u5c0f\u3001\u5b54\u9053\u5468\u56f4\u6b8b\u57fa\u7684\u7406\u5316\u6027\u8d28\u7b49\u90fd\u4f1a\u6539\u53d8\u5e95\u7269\/\u4ea7\u7269\u901a\u8fc7\u7387\uff0c\u5f71\u54cd\u5e95\u7269\u9009\u62e9\u6027\u3002\u5b54\u9053\u9884\u6d4b\u65b9\u6cd5\u53ef\u7528\u4e8e\u5bfb\u627e\u76f8\u5173\u7684\u70ed\u6b8b\u57fa\uff0c\u5e76\u4e3a\u5b9a\u5411\u8fdb\u5316\u6587\u5e93\u7684\u8bbe\u8ba1\u63d0\u4f9b\u4f9d\u636e\u3002\u6709\u51e0\u79cd\u57fa\u4e8e\u51e0\u4f55\u7ed3\u6784\u7684\u65b9\u6cd5\u53ef\u7528\u4e8e\u9884\u6d4b\u86cb\u767d\u8d28\u8868\u9762\u51f9\u5751\u3001\u5185\u90e8\u7a7a\u8154\u3001\u8fde\u63a5\u4e0d\u540c\u533a\u57df\u7684\u5b54\u7b49 <sup>[51-53].<\/sup> \u8fd9\u4e9b\u65b9\u6cd5\u4f7f\u7528\u9759\u6001\u7a7a\u95f4\u7ed3\u6784\u4f5c\u4e3a\u8f93\u5165\uff0c\u5927\u591a\u91c7\u7528\u51e0\u4f55\u548c\u56fe\u8bba\u65b9\u6cd5\uff0c\u4ee5\u8f83\u9ad8\u7684\u8ba1\u7b97\u6548\u7387\u5b9e\u73b0\u9884\u6d4b\u3002<\/p>\n<p>4.3<\/p>\n<p>\u4e3b\u52a8\u5f0f\u4e2d\u5fc3\u6bd4\u8f83\u65b9\u6cd5<\/p>\n<p>\u76ee\u524d\uff0c\u86cb\u767d\u8d28\u4e09\u7ef4\u7ed3\u6784\u6570\u636e\u5e93\uff08PDB\uff09\u5df2\u79ef\u7d2f\u4e86\u5927\u91cf\u4e0d\u540c\u7ed3\u6784\u7c7b\u578b\u548c\u5bb6\u65cf\u7684\u9176\u7684\u4e09\u7ef4\u7ed3\u6784\u6570\u636e\u3002\u5982\u679c\u6211\u4eec\u6bd4\u8f83\u4e0d\u540c\u7684\u9176\uff0c\u5c31\u4f1a\u53d1\u73b0\u5176\u4e2d\u4e00\u4e9b\u9176\u7684\u6d3b\u6027\u4e2d\u5fc3\u5177\u6709\u9ad8\u5ea6\u76f8\u4f3c\u6027\uff08\u5178\u578b\u7684\u4f8b\u5b50\u662f\u4e1d\u6c28\u9178\u86cb\u767d\u9176\u5171\u6709\u7684\u50ac\u5316\u4e09\u5143\u6d3b\u6027\u4e2d\u5fc3\uff09\uff0c\u5c3d\u7ba1\u6574\u4f53\u7ed3\u6784\u5e8f\u5217\u5e76\u4e0d\u76f8\u4f3c\u3002\u6d3b\u6027\u4e2d\u5fc3\u7ed3\u6784\u6bd4\u8f83\u6cd5 <sup>[54-55] \u53ef\u4ee5<\/sup> \u53ef\u7528\u4e8e\u81ea\u52a8\u68c0\u7d22\u4e0e\u5f53\u524d\u9176\u7684\u6d3b\u6027\u4e2d\u5fc3\u76f8\u4f3c\u7684\u5176\u4ed6\u9176\u7684\u6d3b\u6027\u4e2d\u5fc3\u3002\u5728\u4e09\u7ef4\u7a7a\u95f4\u4e2d\u5c06\u591a\u4e2a\u76f8\u4f3c\u7684\u6d3b\u6027\u4e2d\u5fc3\u5806\u53e0\u5728\u4e00\u8d77\uff0c\u5206\u6790\u4e0d\u540c\u6d3b\u6027\u4e2d\u5fc3\u4e4b\u95f4\u7684\u5f02\u540c\uff0c\u53ef\u4e3a\u7a81\u53d8\u4f4d\u70b9\u9009\u62e9\u63d0\u4f9b\u6709\u4ef7\u503c\u7684\u4fe1\u606f\u3002<\/p>\n<p>5<\/p>\n<p>\u6458\u8981<\/p>\n<p>\u4e3a\u4e86\u8868\u8ff0\u6e05\u6670\uff0c\u6211\u4eec\u5bf9\u4e0a\u8ff0\u65b9\u6cd5\u8fdb\u884c\u4e86\u5206\u7c7b\u4ecb\u7ecd\u3002\u5b9e\u9645\u4e0a\uff0c\u4e0d\u540c\u7c7b\u578b\u7684\u65b9\u6cd5\u5e76\u4e0d\u76f8\u4e92\u6392\u65a5\u3002\u5b83\u4eec\u53ef\u4ee5\u901a\u8fc7\u591a\u79cd\u65b9\u5f0f\u7ed3\u5408\u4f7f\u7528\uff0c\u4ee5\u66f4\u597d\u5730\u56de\u7b54\u6211\u4eec\u611f\u5174\u8da3\u7684\u95ee\u9898\u3002\u4f8b\u5982\uff0c\u5728\u9176-\u5e95\u7269\u590d\u5408\u7269\u6a21\u62df\u4e2d\uff0c\u5206\u5b50\u5bf9\u63a5\u53ef\u7528\u4e8e\u83b7\u5f97\u6a21\u62df\u7684\u521d\u59cb\u6784\u8c61\uff1b\u901a\u8fc7 MD \u6a21\u62df\u83b7\u5f97\u7684\u6784\u8c61\u96c6\u53ef\u7528\u4e8e\u5b54\u9884\u6d4b\u5206\u6790\u3001\u5206\u5b50\u5bf9\u63a5\u3001QM\/MM \u6a21\u62df\u7b49\u3002\u5982\u6211\u4eec\u524d\u9762\u63d0\u5230\u7684MM\/PBSA\u65b9\u6cd5\uff0c\u662fMD\u548c\u8fde\u7eed\u4ecb\u8d28\u5efa\u6a21\u7684\u7ed3\u5408\u7b49\u7b49\u3002<br \/>\n\u5229\u7528\u8ba1\u7b97\u5316\u5b66\u65b9\u6cd5\u7814\u7a76\u86cb\u767d\u8d28\u7b49\u751f\u7269\u5927\u5206\u5b50\u7cfb\u7edf\u5df2\u6709 40 \u591a\u5e74\u7684\u5386\u53f2\u3002\u8fd9\u4e9b\u65b9\u6cd5\u5728\u81ea\u8eab\u4e0d\u65ad\u53d1\u5c55\u7684\u540c\u65f6\uff0c\u5728\u5de5\u4e1a\u9176\u5236\u5242\u7814\u7a76\u4e2d\u7684\u5e94\u7528\u4e5f\u8d8a\u6765\u8d8a\u5e7f\u6cdb\u3002\u4e2d\u56fd\u5728\u8ba1\u7b97\u5316\u5b66\u548c\u5de5\u4e1a\u9176\u5de5\u7a0b\u9886\u57df\u7684\u7814\u7a76\u961f\u4f0d\u4e0d\u65ad\u6269\u5927\uff0c\u7814\u7a76\u80fd\u529b\u8fc5\u901f\u63d0\u9ad8\u3002\u968f\u7740\u8ba1\u7b97\u5316\u5b66\u4e0e\u9176\u5de5\u7a0b\u5b66\u79d1\u4ea4\u53c9\u7ed3\u5408\u7684\u65e5\u76ca\u7d27\u5bc6\uff0c\u8ba1\u7b97\u5316\u5b66\u5728\u9176\u5de5\u7a0b\u9886\u57df\u7684\u5e94\u7528\u4e5f\u5c06\u4e0d\u65ad\u6269\u5927\u548c\u6df1\u5316\u3002\u86cb\u767d\u8d28\u5de5\u7a0b\u3001\u5b9a\u5411\u8fdb\u5316\u7b49\u6280\u672f\u5bf9\u5de5\u4e1a\u9176\u7814\u7a76\u4ea7\u751f\u4e86\u5de8\u5927\u5f71\u54cd\u3002\u672a\u6765\u8ba1\u7b97\u65b9\u6cd5\u7684\u53d1\u5c55\uff0c\u5c24\u5176\u662f\u65b0\u578b\u9176\u8bbe\u8ba1\u65b9\u6cd5\u7684\u7a81\u7834\uff0c\u6709\u671b\u4e3a\u5408\u6210\u751f\u7269\u5b66\u65f6\u4ee3\u7684\u5de5\u4e1a\u9176\u7814\u7a76\u5e26\u6765\u65b0\u7684\u6280\u672f\u7a81\u7834\u3002<\/p>\n<p><!-- lc-commercial-start --><\/p>\n<h2>How buyers usually evaluate enzyme and food-processing ingredients<\/h2>\n<p>In enzyme and food-processing projects, the most useful decision frame is usually application fit plus process stability: which ingredient performs under the intended pH, temperature, time, and substrate conditions without creating a downstream quality or compliance problem.<\/p>\n<ul>\n<li><strong>Define the processing target first:<\/strong> flavor, hydrolysis, texture, fermentation, cleaning, and bioprocess applications often need very different activity profiles.<\/li>\n<li><strong>Check the real operating window:<\/strong> pH, temperature, residence time, and substrate type often matter more than a headline product claim.<\/li>\n<li><strong>Review consistency and downstream impact:<\/strong> dosage, sensory influence, filtration, and shelf-life behavior can all affect the final commercial value.<\/li>\n<li><strong>Use pilot validation:<\/strong> small production tests usually reveal the most useful differences in activity, efficiency, and process fit.<\/li>\n<\/ul>\n<h3>Recommended product references<\/h3>\n<ul>\n<li><strong><a href=\"https:\/\/longchangchemical.com\/zh\/product\/hema-monomer-cas-868-77-9\/\">CHLUMICRYL HEMA<\/a>:<\/strong> A well-known polar monomer reference in adhesion- and reactivity-driven systems.<\/li>\n<li><strong><a href=\"https:\/\/longchangchemical.com\/zh\/product\/lipase-cas-9001-62-1\/\">Longzyme Lipase<\/a>:<\/strong> A direct product reference for lipase-related food, cleaning, or bioprocess discussions.<\/li>\n<li><strong><a href=\"https:\/\/longchangchemical.com\/zh\/product\/beta-amylase-cas-9000-91-3\/\">Longzyme Beta-Amylase<\/a>:<\/strong> A practical enzyme reference when starch conversion and food-processing activity are under review.<\/li>\n<li><strong><a href=\"https:\/\/longchangchemical.com\/zh\/product\/compound-glucoamylase-cas-9032-08-0\/\">Longzyme Compound Glucoamylase<\/a>:<\/strong> A useful enzyme reference when saccharification or related processing performance matters.<\/li>\n<\/ul>\n<h3>FAQ for buyers and formulators<\/h3>\n<p><strong>Why is a high-activity enzyme not automatically the best commercial choice?<\/strong><br \/>Because the best enzyme is the one that performs reliably under the actual process conditions and gives the desired downstream result without creating new issues.<\/p>\n<p><strong>Should food and biotech ingredients be selected from data sheets alone?<\/strong><br \/>It is usually safer to pair the specification review with a pilot or application test because real substrates and process windows can change the result a lot.<\/p>\n<p><!-- lc-commercial-end --><\/p>\n<h2><strong><b>\u7acb\u5373\u8054\u7cfb\u6211\u4eec\uff01<\/b><\/strong><\/h2>\n<h4><strong><b>\u5982\u679c\u60a8\u9700\u8981\u4ef7\u683c\uff0c\u8bf7\u5728\u4e0b\u8868\u4e2d\u586b\u5199\u60a8\u7684\u8054\u7cfb\u4fe1\u606f\uff0c\u6211\u4eec\u901a\u5e38\u4f1a\u5728 24 \u5c0f\u65f6\u5185\u4e0e\u60a8\u8054\u7cfb\u3002\u60a8\u4e5f\u53ef\u4ee5\u7ed9\u6211\u53d1\u7535\u5b50\u90ae\u4ef6\u00a0<span style=\"color: #00ccff;\"><a style=\"color: #00ccff;\" href=\"mailto:info@longchangchemical.com\">info@longchangchemical.com<\/a><\/span>\u00a0\u8bf7\u5728\u5de5\u4f5c\u65f6\u95f4\uff08UTC+8 \u5468\u4e00\u81f3\u5468\u516d\uff0c\u4e0a\u5348 8:30 \u81f3\u4e0b\u5348 6:00\uff09\u6216\u4f7f\u7528\u7f51\u7ad9\u5373\u65f6\u804a\u5929\u5de5\u5177\u83b7\u5f97\u53ca\u65f6\u56de\u590d\u3002<\/b><\/strong><\/h4>\n<table style=\"border-collapse: collapse; width: 326.27pt;\" border=\"0\" width=\"435\" cellspacing=\"0\" cellpadding=\"0\">\n<tbody>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt; width: 164.25pt;\" width=\"219\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/compound-glucoamylase-cas-9032-08-0\/\"><span style=\"color: #00ccff;\">\u590d\u5408\u8461\u8404\u7cd6\u6dc0\u7c89\u9176<\/span><\/a><\/td>\n<td class=\"et2\" style=\"width: 162.00pt;\" width=\"216\">9032-08-0<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/pullulanase-cas-9075-68-7\/\"><span style=\"color: #00ccff;\">\u666e\u9c81\u5170\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9075-68-7<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/xylanase-cas-37278-89-0\/\"><span style=\"color: #00ccff;\">\u6728\u805a\u7cd6\u9176<\/span><\/a><\/td>\n<td class=\"et2\">37278-89-0<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/cellulase-cas-9012-54-8\/\"><span style=\"color: #00ccff;\">\u7ea4\u7ef4\u7d20\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9012-54-8<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/naringinase-cas-9068-31-9\/\"><span style=\"color: #00ccff;\">\u67da\u76ae\u82f7\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9068-31-9<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/beta-amylase-cas-9000-91-3\/\"><span style=\"color: #00ccff;\">\u03b2-\u6dc0\u7c89\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9000-91-3<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/glucose-oxidase-cas-9001-37-0\/\"><span style=\"color: #00ccff;\">\u8461\u8404\u7cd6\u6c27\u5316\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9001-37-0<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\">\u03b1-\u6dc0\u7c89\u9176<\/td>\n<td class=\"et2\">9000-90-2<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/longzyme-acid-pectinase-cas-9032-75-1\/\"><span style=\"color: #00ccff;\">\u679c\u80f6\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9032-75-1<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\">\u8fc7\u6c27\u5316\u7269\u9176<\/td>\n<td class=\"et2\">9003-99-0<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/lipase-cas-9001-62-1\/\"><span style=\"color: #00ccff;\">\u8102\u80aa\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9001-62-1<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/catalase-cas-9001-05-2\/\"><span style=\"color: #00ccff;\">\u8fc7\u6c27\u5316\u6c22\u9176<\/span><\/a><\/td>\n<td class=\"et4\">9001-05-2<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/tannase-cas-9025-71-2\/\"><span style=\"color: #00ccff;\">TANNASE<\/span><\/a><\/td>\n<td class=\"et2\">9025-71-2<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/elastase-cas-39445-21-1\/\"><span style=\"color: #00ccff;\">\u5f39\u6027\u86cb\u767d\u9176<\/span><\/a><\/td>\n<td class=\"et2\">39445-21-1<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/urease-cas-9002-13-5\/\"><span style=\"color: #00ccff;\">\u5c3f\u7d20\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9002-13-5<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/dextranase-cas-9025-70-1\/\"><span style=\"color: #00ccff;\">DEXTRANASE<\/span><\/a><\/td>\n<td class=\"et2\">9025-70-1<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.5pt; text-align: left;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/l-lactic-dehydrogenase-cas-9001-60-9\/\"><span style=\"color: #00ccff;\">L \u4e73\u9178\u8131\u6c22\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9001-60-9<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/dehydrogenase-malate-cas-9001-64-3\/\"><span style=\"color: #00ccff;\">\u82f9\u679c\u9178\u8131\u6c22\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9001-64-3<\/td>\n<\/tr>\n<tr style=\"height: 13.50pt;\">\n<td class=\"et2\" style=\"height: 13.50pt;\" height=\"18\"><a href=\"https:\/\/longchangchemical.com\/zh\/product\/cholesterol-oxidase-cas-9028-76-6\/\"><span style=\"color: #00ccff;\">\u80c6\u56fa\u9187\u6c27\u5316\u9176<\/span><\/a><\/td>\n<td class=\"et2\">9028-76-6<\/td>\n<\/tr>\n<\/tbody>\n<\/table>","protected":false},"excerpt":{"rendered":"<p>The paper introduces the main computational chemistry methods used in industrial enzyme research, especially for guiding enzyme engineering, including molecular mechanics force-field and molecular dynamics simulations, quantum mechanics and combined<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[108],"tags":[],"class_list":["post-7255","post","type-post","status-publish","format-standard","hentry","category-enzyme-news"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v25.3.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>What is the computational chemistry approach in industrial enzyme research? - Longchang Chemical<\/title>\n<meta name=\"description\" content=\"The paper introduces the main computational chemistry methods used in industrial enzyme research, especially for guiding enzyme engineering, including m...\" \/>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/longchangchemical.com\/zh\/chemistry-approach-in-industrial-enzyme-research\/\" \/>\n<meta property=\"og:locale\" content=\"zh_CN\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"What is the computational chemistry approach in industrial enzyme research? - Longchang Chemical\" \/>\n<meta property=\"og:description\" content=\"The paper introduces the main computational chemistry methods used in industrial enzyme research, especially for guiding enzyme engineering, including m...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/longchangchemical.com\/zh\/chemistry-approach-in-industrial-enzyme-research\/\" \/>\n<meta property=\"og:site_name\" content=\"Longchang Chemical\" \/>\n<meta property=\"article:published_time\" content=\"2024-08-20T11:36:15+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2026-04-28T10:42:33+00:00\" \/>\n<meta property=\"og:image\" 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