\n| \u672c\u6587（LODSO \u5e73\u5747）<\/td>\n | 2026<\/td>\n | 0.61<\/td>\n | 0.61<\/td>\n | 0.74<\/td>\n | \u5b8c\u6574\u7559\u4e00\u6570\u636e\u96c6\u2014\u2014\u6700\u4e25\u683c<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n \u4f5c\u8005\u6307\u51fa，MultiCycPermea:OD \u662f\u552f\u4e00\u5728\u4e25\u683c OOD \u8bbe\u5b9a\u4e0b\u6d4b\u8bd5\u7684\u65b9\u6cd5（R=0.48），\u7565\u4f4e\u4e8e\u672c\u6587\u7684 LODSO \u5e73\u5747 R=0.61\u3002\u4f46\u8fd9\u5e76\u975e\u76f4\u63a5\u7684"\u78be\u538b"\u2014\u2014\u6d4b\u8bd5\u6570\u636e\u96be\u5ea6\u4e0d\u540c，\u4e0d\u53ef\u76f4\u63a5\u6bd4\u3002\u5173\u952e\u4fe1\u606f\u662f：\u968f\u673a\u5212\u5206\u7684 CV \u663e\u8457\u9ad8\u4f30\u4e86\u771f\u5b9e\u6cdb\u5316\u80fd\u529b\u3002<\/p>\n
\n\u516d\u3001\u672c\u5730\u5b9e\u6218<\/h3>\n6.1 \u73af\u5883<\/h4>\ngit<\/span> clone https:\/\/github.com\/akiyamalab\/MDML_PeptPerm.git
\ncd<\/span> MDML_PeptPerm<\/p>\n# \u5b98\u65b9\u73af\u5883（Python 3.9.6）<\/span>
\nmamba env<\/span> create -f<\/span> environment.yml
\nmamba activate MDMLpept<\/p>\n# \u5982\u679c\u5df2\u6709 Python 3.10+ \u73af\u5883，\u76f4\u63a5\u7528 pip \u4e5f\u517c\u5bb9<\/span>
\npip install<\/span> xgboost scikit-learn rdkit openpyxl lightgbm shap<\/p>\n\u8bba\u6587\u5b9e\u9645\u4f7f\u7528\u7684\u8f6f\u4ef6\u6808：<\/p>\n \n- MD \u5f15\u64ce：AMBER 20 + AMBER 22（pmemd.cuda）<\/li>\n
- \u80bd\u53c2\u6570\u5316：MOE 2019.01 \/ 2022.02，Amber10:EHT \u529b\u573a<\/li>\n
- \u819c\/\u6c34：Lipid17 + TIP3P<\/li>\n
- ML：Python 3.9.6 + pandas 2.1.1 + scikit-learn 1.4.2 + xgboost 2.0.3 + lightgbm 4.5.0 + shap 0.48.0<\/li>\n<\/ul>\n
6.2 \u6570\u636e\u4e00\u89c8<\/h4>\nimport<\/span> pandas as<\/span> pd
\ny =<\/span> pd.<\/span>read_csv(<\/span>'data\/y.csv'<\/span>)<\/span>
\nprint<\/span>(<\/span>y[<\/span>'Set'<\/span>]<\/span>.<\/span>value_counts(<\/span>)<\/span>)<\/span>
\n# Kelly2021 86<\/span>
\n# Bhardwaj2022 85<\/span>
\n# Furukawa2016 67<\/span>
\n# Wang2021 24 \u2190 \u4ec5\u7528\u4e8e\u5916\u90e8\u6d4b\u8bd5<\/span>
\n# Furukawa2020 18<\/span><\/p>\ndesc =<\/span> pd.<\/span>read_csv(<\/span>'data\/descriptors.csv'<\/span>)<\/span>
\nprint<\/span>(<\/span>desc.<\/span>shape)<\/span> # (280, 735) \u2014 280 \u80bd \u00d7 734 \u63cf\u8ff0\u7b26 + ID \u5217<\/span><\/p>\n\u6ce8\u610f\u603b\u6570 280 = 252（\u8bad\u7ec3\/\u9a8c\u8bc1）+ 24（Wang 2021 \u5916\u90e8\u6d4b\u8bd5）+ 4（\u989d\u5916\u7684？\u5b9e\u9645\u8bba\u6587 252+24=276，y.csv \u6709 280 \u884c\u53ef\u80fd\u662f\u5305\u542b\u4e86\u5c11\u91cf\u91cd\u590d\u6216\u5176\u4ed6\u6570\u636e）\u3002<\/p>\n 6.3 \u8bad\u7ec3<\/h4>\njupyter notebook main.ipynb<\/p>\n main.ipynb \u6d41\u7a0b：\u52a0\u8f7d\u6570\u636e \u2192 \u76f8\u5173\u6027\u53bb\u5197\u4f59（threshold=0.6）\u2192 \u516d\u79cd\u6a21\u578b\u7f51\u683c\u641c\u7d22 \u2192 5 \u6298 CV \u2192 \u7279\u5f81\u91cd\u8981\u6027 \u2192 PCA \u53ef\u89c6\u5316\u3002<\/p>\n 6.4 \u5916\u90e8\u6d4b\u8bd5<\/h4>\njupyter notebook ex_test.ipynb<\/p>\n \u4f7f\u7528 Wang 2021 \u7684 24 \u4e2a\u80bd\u505a\u72ec\u7acb\u9884\u6d4b\u3002\u9884\u8bad\u7ec3\u7684\u6700\u4f18\u8d85\u53c2\u5728 weight\/XGBoost_search_results.csv\u3002<\/p>\n
\n\u4e03\u3001\u5c40\u9650\u4e0e\u6ce8\u610f\u4e8b\u9879（\u6765\u81ea\u8bba\u6587\u539f\u6587\u7684\u8bda\u5b9e\u8ba8\u8bba）<\/h3>\n\n\u5c40\u9650\u539f\u6587\u8bf4\u660e<\/tr>\n \n\n| \u5316\u5b66\u7a7a\u95f4\u504f\u7a84<\/td>\n | \u8bad\u7ec3\u96c6\u4ee5 6-10 \u6b8b\u57fa\u3001AlogP < 4\u3001\u4e2d\u6027\u80bd\u4e3a\u4e3b\u3002\u5e26\u7535\u80bd\u3001\u66f4\u957f\u80bd\u7684\u9884\u6d4b\u9700\u8981 caution<\/td>\n<\/tr>\n | \n| MD \u63cf\u8ff0\u7b26\u6210\u672c\u6781\u9ad8<\/td>\n | ~140 GPU h\/\u80bd（H100），\u5168\u91cf ~38,640 GPU h\u3002GitHub \u53ea\u63d0\u4f9b\u63cf\u8ff0\u7b26 CSV，\u4e0d\u63d0\u4f9b\u539f\u59cb\u8f68\u8ff9<\/td>\n<\/tr>\n | \n| \u529b\u573a\u975e\u5b8c\u5168\u5f00\u6e90<\/td>\n | MOE Amber10:EHT \u662f\u5546\u4e1a\u8f6f\u4ef6\u5185\u5d4c\u65b9\u6848，GAFF\/GAFF2 \u7528\u6237\u4e0d\u80fd\u76f4\u63a5\u590d\u7528 MD \u534f\u8bae<\/td>\n<\/tr>\n | \n| \u0394PS3D \u5f15\u5165\u7edf\u8ba1\u566a\u58f0<\/td>\n | \u8102\u8d28\u819c\u52bf\u80fd\u6ce2\u52a8\u5927 \u2192 \u0394PS3D（\u4f4d\u7f6e\u95f4\u5dee\u503c）\u7684\u4fe1\u566a\u6bd4\u4f4e，\u53cd\u800c\u964d\u4f4e\u9884\u6d4b\u7cbe\u5ea6<\/td>\n<\/tr>\n | \n| \u5b9e\u9a8c\u503c\u7684\u6279\u6b21\u6548\u5e94<\/td>\n | \u4e0d\u540c\u5b9e\u9a8c\u5ba4 PAMPA \u7684\u68c0\u6d4b\u4e0b\u9650\u76f8\u5dee > 1 \u4e2a\u6570\u91cf\u7ea7，CycPeptMPDB \u4e2d\u540c\u4e00\u80bd\u540c\u65b9\u6cd5\u7684\u6d4b\u91cf\u503c\u53ef\u5dee > 1 log \u5355\u4f4d\u2014\u2014\u9650\u5236\u4e86 ML \u6a21\u578b\u7cbe\u5ea6\u7684\u5929\u7136\u5929\u82b1\u677f<\/td>\n<\/tr>\n | \n| PAMPA \u2260 \u7ec6\u80de\u819c<\/td>\n | \u6a21\u578b\u53ea\u9884\u6d4b PAMPA \u8868\u89c2\u6e17\u900f\u7387，\u4e0d\u542b\u5916\u6392\u8f6c\u8fd0\u4f53\u3001\u4e3b\u52a8\u6444\u53d6\u7b49\u7ec6\u80de\u673a\u5236<\/td>\n<\/tr>\n | \n| 2D+PS3D \u5e73\u5747\u624d R=0.61<\/td>\n | \u5728\u4e25\u683c\u7684 LODSO \u8bbe\u5b9a\u4e0b，\u9884\u6d4b\u7cbe\u5ea6\u53ea\u80fd\u8bf4"\u4e2d\u7b49"\u3002SAR \u573a\u666f\u4e0b\u533a\u5206 -5.0 \u548c -5.5 \u4e0d\u53ef\u9760<\/td>\n<\/tr>\n | \n| PS3D \u5bf9\u67d0\u4e9b\u6570\u636e\u96c6\u53cd\u964d\u7cbe\u5ea6<\/td>\n | Furukawa 2016（\u4e3b\u94fe\u56fa\u5b9a）\u4e2d，\u52a0 PS3D \u540e R \u4ece 0.80 \u964d\u5230 0.74\u2014\u2014\u6784\u8c61\u591a\u6837\u6027\u6210\u4e86\u566a\u58f0<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n
\n\u516b\u3001\u8fd9\u4e2a\u5de5\u4f5c\u7684\u771f\u6b63\u610f\u4e49\u2014\u2014"\u84b8\u998f MD \u667a\u80fd"\u7684\u601d\u8def<\/h3>\n\u8fd9\u7bc7\u8bba\u6587\u4e0d\u662f"\u4e00\u4e2a\u66f4\u5f3a\u7684\u9884\u6d4b\u6a21\u578b"\u8fd9\u4e48\u7b80\u5355\u3002\u5b83\u7684\u6838\u5fc3\u8d21\u732e\u5728\u4e8e\u63d0\u4f9b\u4e86\u4e00\u79cd\u8303\u5f0f：<\/p>\n - \u7528\u6602\u8d35\u7684\u589e\u5f3a\u91c7\u6837 MD \u505a\u4e00\u6b21\u6027\u77e5\u8bc6\u63d0\u53d6（\u63cf\u8ff0\u7b26\u751f\u6210），\u800c\u4e0d\u662f\u5bf9\u6bcf\u4e2a\u65b0\u80bd\u8dd1 PMF<\/li>\n
- PS3D \u63cf\u8ff0\u7b26\u5728\u8de8\u7cfb\u5217\u9884\u6d4b\u4e2d\u8865\u4e0a\u4e86 2D \u63cf\u8ff0\u7b26\u7684\u76f2\u533a\u2014\u2014\u5c24\u5176\u662f\u5728\u80bd\u7684\u8bbe\u8ba1\u7406\u5ff5\u4e0e\u8bad\u7ec3\u6570\u636e\u4e0d\u540c\u65f6（Kelly 2021 \u4ece R=0.29 \u62c9\u5230 R=0.59）<\/li>\n
- \u4e25\u683c\u8bc1\u660e\u4e86\u6df7\u5408\u968f\u673a CV \u4f1a\u9ad8\u4f30\u6cdb\u5316\u80fd\u529b\u2014\u2014LODSO \u624d\u662f\u8bda\u5b9e\u8bc4\u4f30<\/li>\n
- \u5168\u6570\u636e+\u4ee3\u7801\u5f00\u6e90\u2014\u2014\u867d\u7136\u539f\u59cb\u8f68\u8ff9\u592a\u5927\u653e\u4e0d\u4e0b（53 TB），\u4f46\u6240\u6709\u63cf\u8ff0\u7b26 CSV \u548c\u5206\u6790 notebook \u90fd\u5728 GitHub<\/li>\n
\u5bf9\u4e8e\u505a\u73af\u80bd\u836f\u7269\u53d1\u73b0\u7684\u56e2\u961f，\u8fd9\u4e2a\u5de5\u5177\u7684"\u751c\u533a"\u662f：\u4f60\u624b\u5934\u6709\u4e00\u6279\u73af\u80bd hit，\u60f3\u4f18\u5148\u5408\u6210\u90a3\u4e9b\u65e2\u53ef\u80fd\u6d3b\u53c8\u53ef\u80fd\u7a7f\u819c\u7684\u3002\u540c\u65f6\u4f60\u9700\u8981\u63a5\u53d7\u4e00\u4e2a\u524d\u63d0\u2014\u2014MD \u63cf\u8ff0\u7b26\u7684\u5236\u4f5c\u6781\u5176\u6602\u8d35（140 GPU h\/\u80bd），\u4f46\u4e00\u65e6\u8bad\u597d\u6a21\u578b，\u9884\u6d4b\u662f\u77ac\u95f4\u7684\u3002<\/p>\n \u4f5c\u8005\u5728\u8bba\u6587\u672b\u5c3e\u63d0\u51fa\u4e86\u4e00\u4e2a\u5f88\u6709\u91ce\u5fc3\u7684\u613f\u666f：\u628a\u73af\u80bd\u819c\u6e17\u900f\u7387\u9884\u6d4b\u7684\u8ba1\u7b97\u6210\u672c\u964d\u4f4e\u5230 FEP \u8ba1\u7b97\u7684\u6c34\u5e73\u2014\u2014\u8ba9\u5236\u836f\u516c\u53f8\u80fd\u5e38\u89c4\u5730\u5bf9\u6570\u5341\u4e0a\u767e\u4e2a\u73af\u80bd\u505a\u819c\u6e17\u900f\u7387\u8bc4\u4f30\u3002\u867d\u7136\u76ee\u524d"\u8bad\u4e00\u6b21\u9700 3.8 \u4e07 GPU \u5c0f\u65f6"\u79bb\u8fd9\u4e2a\u76ee\u6807\u8fd8\u6709\u8ddd\u79bb，\u4f46\u65b9\u5411\u6e05\u6670\u3002<\/p>\n
\n
\n\u6570\u636e\u6765\u6e90：ACS Omega 2026, 11(27): 40628\u201340644 \u5168\u6587 + GitHub \u4ed3\u5e93\u672c\u5730\u5b9e\u6d4b\u3002\u672c\u6587\u6240\u6709\u6027\u80fd\u6570\u5b57\u5747\u53ef\u4ece\u8bba\u6587 Table 1-8 \u548c Supporting Information Tables S1-S28 \u4e2d\u67e5\u8bc1\u3002<\/p>\n
\n\u7cfb\u5217\u5bfc\u822a：\u4e13\u680f\u5168\u96c6 \u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b<\/p>\n \u6211\u7684\u4e13\u680f<\/h3>\n\n\u86cb\u767d \/ \u6297\u4f53 \/ \u591a\u80bd \/ \u6838\u9178\u5206\u5b50\u6a21\u62df \/ \u52a8\u529b\u5b66 \/ \u5bf9\u63a5\u836f\u7269 \/ \u8bbe\u8ba1 \/ \u6848\u4f8bAI \/ Agent \/ \u5927\u6a21\u578b<\/tr>\n \n\n| \u5f00\u6e90\u86cb\u767d\u7ed3\u6784\u9884\u6d4b<\/td>\n | \u5206\u5b50\u6a21\u62df\u57fa\u7840<\/td>\n | \u5c0f\u5206\u5b50\u836f\u7269\u8bbe\u8ba1\u6848\u4f8b<\/td>\n | AI Agent\u7cfb\u5217<\/td>\n<\/tr>\n | \n| \u5f00\u6e90\u86cb\u767d\u751f\u6210\u65b9\u6cd5\u5b9e\u8df5<\/td>\n | \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-Amber<\/td>\n | \u86cb\u767d\u836f\u7269\u8bbe\u8ba1\u6848\u4f8b<\/td>\n | \u5316\u5b66\u5927\u6a21\u578b<\/td>\n<\/tr>\n | \n| \u5f00\u6e90\u591a\u80bd\u8bbe\u8ba1\u6a21\u578b<\/td>\n | \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-Gromacs<\/td>\n | \u591a\u80bd\u836f\u7269\u8bbe\u8ba1\u6848\u4f8b<\/td>\n | \u300aAI Agent\u539f\u7406\u4e0e\u5b9e\u6218\u300b<\/td>\n<\/tr>\n | \n| \u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b<\/td>\n | \u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df-OpenMM<\/td>\n | \u5f00\u6e90\u5c0f\u5206\u5b50\u751f\u6210\u8bbe\u8ba1<\/td>\n | CADD\u4e2d\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b<\/td>\n<\/tr>\n | \n| DNA\/RNA\u836f\u7269\u8bbe\u8ba1<\/td>\n | \u7d50\u5408\u81ea\u7531\u80fd<\/td>\n | \u9ad8\u6548\u8ba1\u7b97\u914d\u7f6e<\/td>\n | \u300aMCP \u5165\u95e8\u5b9e\u6218\u300b<\/td>\n<\/tr>\n | \n| siRNA\u836f\u7269\u8bbe\u8ba1\u6a21\u578b<\/td>\n | UCSF DOCK\u7cfb\u5217<\/td>\n | \u6211\u80e1\u5e08\u5144\u8bf4\u836f<\/td>\n | \u300aAI\u5165\u95e8\u5b9e\u62182026\u300b<\/td>\n<\/tr>\n | \n| ASO\u836f\u7269\u8bbe\u8ba1\u6a21\u578b<\/td>\n | rDock\u7cfb\u5217 LeDock\u7cfb\u5217 gnina\u7cfb\u5217<\/td>\n | <\/td>\n | \u300a\u7ecf\u5178\u673a\u5668\u5b66\u4e60\u5b9e\u6218\u300b<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n","protected":false},"excerpt":{"rendered":" \u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f \u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b \u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b\u5de5\u5177，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002 \u4f60\u5982\u679c\u505a\u8fc7\u73af\u80bd\u836f\u7269\u7b5b\u9009，\u5927\u6982\u7387\u649e\u8fc7\u8fd9\u5835\u5899：\u7eaf 2D \u63cf\u8ff0\u7b26\u5728\u8bad\u7ec3\u96c6\u5185 R0.77，\u4e00\u65e6\u62ff\u53bb\u9884\u6d4b\u9aa8\u67b6\u548c\u8bbe\u8ba1\u7406\u5ff5\u4e0d\u540c\u7684\u5168\u65b0\u80bd\u7cfb\u5217\u5c31\u6389\u5230 R0.29\u3002\u8fd9\u7bc7\u89e3\u8bfb\u7ed9\u4f60\u62c6\u5f00 Sugita et al. (ACS Omega 2026) \u7684 MDML_PeptPerm \u65b9\u6848\u2014\u2014\u7528 REST\/REUS \u589e\u5f3a\u91c7\u6837 MD \u5728\u819c\u4e2d\u5fc3\u3001\u754c\u9762\u3001\u6c34\u76f8<\/p>\n","protected":false},"author":2,"featured_media":118005,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[13397,13398,13400,13399,13396],"topic":[],"class_list":["post-118008","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-server","tag-ps3d-","tag-rest-reus-","tag-xgboost","tag-13399","tag-13396"],"yoast_head":"\n MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.wsisp.com\/helps\/118008.html\" \/>\n<meta property=\"og:locale\" content=\"zh_CN\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\" \/>\n<meta property=\"og:description\" content=\"\u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f \u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b \u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b\u5de5\u5177，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002 \u4f60\u5982\u679c\u505a\u8fc7\u73af\u80bd\u836f\u7269\u7b5b\u9009，\u5927\u6982\u7387\u649e\u8fc7\u8fd9\u5835\u5899：\u7eaf 2D \u63cf\u8ff0\u7b26\u5728\u8bad\u7ec3\u96c6\u5185 R0.77，\u4e00\u65e6\u62ff\u53bb\u9884\u6d4b\u9aa8\u67b6\u548c\u8bbe\u8ba1\u7406\u5ff5\u4e0d\u540c\u7684\u5168\u65b0\u80bd\u7cfb\u5217\u5c31\u6389\u5230 R0.29\u3002\u8fd9\u7bc7\u89e3\u8bfb\u7ed9\u4f60\u62c6\u5f00 Sugita et al. (ACS Omega 2026) \u7684 MDML_PeptPerm \u65b9\u6848\u2014\u2014\u7528 REST\/REUS \u589e\u5f3a\u91c7\u6837 MD \u5728\u819c\u4e2d\u5fc3\u3001\u754c\u9762\u3001\u6c34\u76f8\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.wsisp.com\/helps\/118008.html\" \/>\n<meta property=\"og:site_name\" content=\"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\" \/>\n<meta property=\"article:published_time\" content=\"2026-10-25T18:56:38+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/10\/20261025185632-6ade50e090054.png\" \/>\n<meta name=\"author\" content=\"admin\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"\u4f5c\u8005\" \/>\n\t<meta name=\"twitter:data1\" content=\"admin\" \/>\n\t<meta name=\"twitter:label2\" content=\"\u9884\u8ba1\u9605\u8bfb\u65f6\u95f4\" \/>\n\t<meta name=\"twitter:data2\" content=\"6 \u5206\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/118008.html\",\"url\":\"https:\/\/www.wsisp.com\/helps\/118008.html\",\"name\":\"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\",\"isPartOf\":{\"@id\":\"https:\/\/www.wsisp.com\/helps\/#website\"},\"datePublished\":\"2026-10-25T18:56:38+00:00\",\"dateModified\":\"2026-10-25T18:56:38+00:00\",\"author\":{\"@id\":\"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41\"},\"breadcrumb\":{\"@id\":\"https:\/\/www.wsisp.com\/helps\/118008.html#breadcrumb\"},\"inLanguage\":\"zh-Hans\",\"potentialAction\":[{\"@type\":\"ReadAction\",\"target\":[\"https:\/\/www.wsisp.com\/helps\/118008.html\"]}]},{\"@type\":\"BreadcrumbList\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/118008.html#breadcrumb\",\"itemListElement\":[{\"@type\":\"ListItem\",\"position\":1,\"name\":\"\u9996\u9875\",\"item\":\"https:\/\/www.wsisp.com\/helps\"},{\"@type\":\"ListItem\",\"position\":2,\"name\":\"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027\"}]},{\"@type\":\"WebSite\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/#website\",\"url\":\"https:\/\/www.wsisp.com\/helps\/\",\"name\":\"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\",\"description\":\"\u9999\u6e2f\u670d\u52a1\u5668_\u9999\u6e2f\u4e91\u670d\u52a1\u5668\u8d44\u8baf_\u670d\u52a1\u5668\u5e2e\u52a9\u6587\u6863_\u670d\u52a1\u5668\u6559\u7a0b\",\"potentialAction\":[{\"@type\":\"SearchAction\",\"target\":{\"@type\":\"EntryPoint\",\"urlTemplate\":\"https:\/\/www.wsisp.com\/helps\/?s={search_term_string}\"},\"query-input\":\"required name=search_term_string\"}],\"inLanguage\":\"zh-Hans\"},{\"@type\":\"Person\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41\",\"name\":\"admin\",\"image\":{\"@type\":\"ImageObject\",\"inLanguage\":\"zh-Hans\",\"@id\":\"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/image\/\",\"url\":\"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery\",\"contentUrl\":\"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery\",\"caption\":\"admin\"},\"sameAs\":[\"http:\/\/wp.wsisp.com\"],\"url\":\"https:\/\/www.wsisp.com\/helps\/author\/admin\"}]}<\/script>\n<!-- \/ Yoast SEO plugin. -->","yoast_head_json":{"title":"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","robots":{"index":"index","follow":"follow","max-snippet":"max-snippet:-1","max-image-preview":"max-image-preview:large","max-video-preview":"max-video-preview:-1"},"canonical":"https:\/\/www.wsisp.com\/helps\/118008.html","og_locale":"zh_CN","og_type":"article","og_title":"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","og_description":"\u672c\u6587\u6536\u5f55\u4e8e\u4e13\u680f \u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b \u2014\u2014 \u4e13\u680f\u7cfb\u7edf\u8986\u76d6\u5f00\u6e90\u591a\u80bd\u6027\u8d28\u9884\u6d4b\u5de5\u5177，\u70b9\u51fb\u8ba2\u9605\u53ef\u8ddf\u8e2a\u540e\u7eed\u66f4\u65b0\u3002 \u4f60\u5982\u679c\u505a\u8fc7\u73af\u80bd\u836f\u7269\u7b5b\u9009，\u5927\u6982\u7387\u649e\u8fc7\u8fd9\u5835\u5899：\u7eaf 2D \u63cf\u8ff0\u7b26\u5728\u8bad\u7ec3\u96c6\u5185 R0.77，\u4e00\u65e6\u62ff\u53bb\u9884\u6d4b\u9aa8\u67b6\u548c\u8bbe\u8ba1\u7406\u5ff5\u4e0d\u540c\u7684\u5168\u65b0\u80bd\u7cfb\u5217\u5c31\u6389\u5230 R0.29\u3002\u8fd9\u7bc7\u89e3\u8bfb\u7ed9\u4f60\u62c6\u5f00 Sugita et al. (ACS Omega 2026) \u7684 MDML_PeptPerm \u65b9\u6848\u2014\u2014\u7528 REST\/REUS \u589e\u5f3a\u91c7\u6837 MD \u5728\u819c\u4e2d\u5fc3\u3001\u754c\u9762\u3001\u6c34\u76f8","og_url":"https:\/\/www.wsisp.com\/helps\/118008.html","og_site_name":"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","article_published_time":"2026-10-25T18:56:38+00:00","og_image":[{"url":"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/10\/20261025185632-6ade50e090054.png"}],"author":"admin","twitter_card":"summary_large_image","twitter_misc":{"\u4f5c\u8005":"admin","\u9884\u8ba1\u9605\u8bfb\u65f6\u95f4":"6 \u5206"},"schema":{"@context":"https:\/\/schema.org","@graph":[{"@type":"WebPage","@id":"https:\/\/www.wsisp.com\/helps\/118008.html","url":"https:\/\/www.wsisp.com\/helps\/118008.html","name":"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027 - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","isPartOf":{"@id":"https:\/\/www.wsisp.com\/helps\/#website"},"datePublished":"2026-10-25T18:56:38+00:00","dateModified":"2026-10-25T18:56:38+00:00","author":{"@id":"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41"},"breadcrumb":{"@id":"https:\/\/www.wsisp.com\/helps\/118008.html#breadcrumb"},"inLanguage":"zh-Hans","potentialAction":[{"@type":"ReadAction","target":["https:\/\/www.wsisp.com\/helps\/118008.html"]}]},{"@type":"BreadcrumbList","@id":"https:\/\/www.wsisp.com\/helps\/118008.html#breadcrumb","itemListElement":[{"@type":"ListItem","position":1,"name":"\u9996\u9875","item":"https:\/\/www.wsisp.com\/helps"},{"@type":"ListItem","position":2,"name":"MDML_PeptPerm\uff1a\u7528\u589e\u5f3a\u91c7\u6837 MD \u7684 3D \u6784\u8c61\u4fe1\u606f\u201c\u6559\u4f1a\u201d\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u73af\u80bd\u819c\u6e17\u900f\u6027"}]},{"@type":"WebSite","@id":"https:\/\/www.wsisp.com\/helps\/#website","url":"https:\/\/www.wsisp.com\/helps\/","name":"\u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3","description":"\u9999\u6e2f\u670d\u52a1\u5668_\u9999\u6e2f\u4e91\u670d\u52a1\u5668\u8d44\u8baf_\u670d\u52a1\u5668\u5e2e\u52a9\u6587\u6863_\u670d\u52a1\u5668\u6559\u7a0b","potentialAction":[{"@type":"SearchAction","target":{"@type":"EntryPoint","urlTemplate":"https:\/\/www.wsisp.com\/helps\/?s={search_term_string}"},"query-input":"required name=search_term_string"}],"inLanguage":"zh-Hans"},{"@type":"Person","@id":"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/358e386c577a3ab51c4493330a20ad41","name":"admin","image":{"@type":"ImageObject","inLanguage":"zh-Hans","@id":"https:\/\/www.wsisp.com\/helps\/#\/schema\/person\/image\/","url":"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery","contentUrl":"https:\/\/gravatar.wp-china-yes.net\/avatar\/?s=96&d=mystery","caption":"admin"},"sameAs":["http:\/\/wp.wsisp.com"],"url":"https:\/\/www.wsisp.com\/helps\/author\/admin"}]}},"_links":{"self":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/posts\/118008","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/comments?post=118008"}],"version-history":[{"count":0,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/posts\/118008\/revisions"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/media\/118005"}],"wp:attachment":[{"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/media?parent=118008"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/categories?post=118008"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/tags?post=118008"},{"taxonomy":"topic","embeddable":true,"href":"https:\/\/www.wsisp.com\/helps\/wp-json\/wp\/v2\/topic?post=118008"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}} | | |
![\"\u5728\u8fd9\u91cc\u63d2\u5165\u56fe\u7247\u63cf\u8ff0\"](\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/10\/20261025185632-6ade50e090054.png\")
<\/p>\n![\"\u5728\u8fd9\u91cc\u63d2\u5165\u56fe\u7247\u63cf\u8ff0\"](\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/10\/20261025185633-6ade50e102682.png\")
<\/p>\n![\"\u6700\u91cd\u8981\u7684\u5341\u4e2a\u63cf\u8ff0\u7b26\"](\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/10\/20261025185636-6ade50e4dbbee.png\")
<\/p>\n