{"id":6582,"date":"2026-05-20T10:34:43","date_gmt":"2026-05-20T01:34:43","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=calculation&#038;p=6582"},"modified":"2026-05-20T10:56:45","modified_gmt":"2026-05-20T01:56:45","slug":"high-accuracy-high-speed-binding-energy-evaluation-of-cyclin-dependent-kinase-2-inhibitors","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/high-accuracy-high-speed-binding-energy-evaluation-of-cyclin-dependent-kinase-2-inhibitors\/","title":{"rendered":"\u30b5\u30a4\u30af\u30ea\u30f3\u4f9d\u5b58\u6027\u30ad\u30ca\u30fc\u30bc2\u963b\u5bb3\u5264\u306e\u9ad8\u7cbe\u5ea6\u3067\u9ad8\u901f\u306a\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u8a55\u4fa1"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\">\u6982\u8981<\/h2>\n\n\n\n<p>\u5275\u85ac\u7814\u7a76\u306b\u304a\u3044\u3066\u3001\u30ea\u30fc\u30c9\u6700\u9069\u5316\u6bb5\u968e\u3067\u306e\u30bf\u30f3\u30d1\u30af\u8cea-\u30ea\u30ac\u30f3\u30c9\u7d50\u5408\u89aa\u548c\u6027\u306e\u6b63\u78ba\u306a\u4e88\u6e2c\u306f\u3001\u5316\u5408\u7269\u9078\u629e\u306e\u6210\u5426\u3092\u5de6\u53f3\u3057\u307e\u3059\u3002\u3057\u304b\u3057\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u3088\u308b\u9ad8\u7cbe\u5ea6\u306a\u76f8\u4e92\u4f5c\u7528\u8a08\u7b97\u306f1\u69cb\u9020\u3042\u305f\u308a\u6570\u5341\u6642\u9593\u3092\u8981\u3057\u3001\u5927\u898f\u6a21\u306a\u5316\u5408\u7269\u30e9\u30a4\u30d6\u30e9\u30ea\u3078\u306e\u9069\u7528\u306f\u73fe\u5b9f\u7684\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3067\u3057\u305f\u3002\u672c\u4e8b\u4f8b\u3067\u306f\u3001\u6c4e\u7528\u539f\u5b50\u30ec\u30d9\u30eb\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u30fc\u300cMatlantis\u300d\u306b\u642d\u8f09\u3055\u308c\u3066\u3044\u308b\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30ebPFP\u3092\u7528\u3044\u3066\u3001\u304c\u3093\u6cbb\u7642\u306e\u30bf\u30fc\u30b2\u30c3\u30c8\u3068\u3057\u3066\u77e5\u3089\u308c\u308b\u30b5\u30a4\u30af\u30ea\u30f3\u4f9d\u5b58\u6027\u30ad\u30ca\u30fc\u30bc2\uff08CDK2\uff09\u30686\u7a2e\u985e\u306e\u963b\u5bb3\u5264\u306e\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a55\u4fa1\u3057\u307e\u3057\u305f\u3002\u305d\u306e\u7d50\u679c\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5(FMO\u6cd5)\u3068\u540c\u7b49\u4ee5\u4e0a\u306e\u7cbe\u5ea6\uff08R\u00b2=0.95\uff09\u3092\u7dad\u6301\u3057\u306a\u304c\u3089\u3001\u7d0434,000\u500d\u306e\u9ad8\u901f\u5316\u3092\u9054\u6210\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u80cc\u666f\u3068\u8ab2\u984c<\/h2>\n\n\n\n<p>\u751f\u4f53\u5185\u306b\u304a\u3051\u308b\u30bf\u30f3\u30d1\u30af\u8cea\u3068\u30ea\u30ac\u30f3\u30c9\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u3088\u308a\u6df1\u304f\u7406\u89e3\u3057\u3001\u5408\u7406\u7684\u306a\u30ea\u30fc\u30c9\u5316\u5408\u7269\u306e\u6700\u9069\u5316\u3084\u7d50\u5408\u89aa\u548c\u6027\u306e\u4e88\u6e2c\u3092\u884c\u3046\u305f\u3081\u306b\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306f\u5e83\u304f\u7528\u3044\u3089\u308c\u3066\u304d\u307e\u3057\u305f\u3002\u305d\u3057\u3066\u8fd1\u5e74\u3067\u306f\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u67d4\u8edf\u6027\u3084\u69cb\u9020\u5909\u5316\uff08\u3086\u3089\u304e\uff09\u3092\u8003\u616e\u3057\u305f\u30a2\u30d7\u30ed\u30fc\u30c1\u306e\u91cd\u8981\u6027\u304c\u8a8d\u8b58\u3055\u308c\u59cb\u3081\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u4f8b\u3048\u3070\u3001Takaba\u3089\u306e\u7814\u7a76\uff08J. Comput. Chem. 2022\uff09[1]\u3067\u306f\u3001MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3067\u5f97\u3089\u308c\u305f\u69cb\u9020\u30a2\u30f3\u30b5\u30f3\u30d6\u30eb\u306b\u5bfe\u3057\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\u6cd5\uff08FMO\u6cd5\uff09\u3092\u7528\u3044\u3066\u52d5\u7684\u306b\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u5e73\u5747\u5316\u3059\u308bDA-FMO\u6cd5\u3092\u63d0\u6848\u3057\u307e\u3057\u305f\u3002\u5358\u4e00\u306e\u7d50\u6676\u69cb\u9020\u306e\u307f\u3092\u7528\u3044\u305f\u5834\u5408\u3068\u6bd4\u8f03\u3057\u3066\u3001DA-FMO\u6cd5\u3067\u306f\u8a08\u7b97\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u5b9f\u9a13\u5024\u3068\u306e\u76f8\u95a2\u304c\u5927\u5e45\u306b\u5411\u4e0a\u3059\u308b\u3053\u3068\u304c\u793a\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u3001FMO\u6cd5\u306a\u3069\u306e\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306f\u9ad8\u7cbe\u5ea6\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u8a55\u4fa1\u304c\u53ef\u80fd\u3067\u3042\u308b\u53cd\u9762\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u3001\u30ea\u30ac\u30f3\u30c9\u3001\u6eb6\u5a92\u3092\u542b\u3080\u6570\u4e07\u539f\u5b50\u7cfb\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a08\u7b97\u3059\u308b\u5834\u5408\u30011\u3064\u306e\u69cb\u9020\u3042\u305f\u308a\u6570\u5341\u6642\u9593\u306e\u8a08\u7b97\u6642\u9593\u3092\u8981\u3059\u308b\u3053\u3068\u3082\u73cd\u3057\u304f\u3042\u308a\u307e\u305b\u3093\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u591a\u6570\u306e\u69cb\u9020\u306b\u5bfe\u3057\u3066FMO\u8a08\u7b97\u3092\u5b9f\u884c\u3059\u308b\u306b\u306f\u3001\u81a8\u5927\u306a\u8a08\u7b97\u8cc7\u6e90\u3068\u6642\u9593\u3092\u8981\u3057\u3001\u5b9f\u7528\u4e0a\u306e\u5927\u304d\u306a\u969c\u58c1\u3068\u306a\u3063\u3066\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u30bf\u30fc\u30b2\u30c3\u30c8\u30b7\u30b9\u30c6\u30e0<\/h2>\n\n\n\n<p>\u30b5\u30a4\u30af\u30ea\u30f3\u4f9d\u5b58\u6027\u30ad\u30ca\u30fc\u30bc2\uff08CDK2\uff09\u306f\u30bb\u30ea\u30f3\/\u30b9\u30ec\u30aa\u30cb\u30f3\u30ad\u30ca\u30fc\u30bc\u30d5\u30a1\u30df\u30ea\u30fc\u306b\u5c5e\u3057\u3001\u7d30\u80de\u5468\u671f\u306e\u9032\u884c\u306b\u304a\u3051\u308b\u30d5\u30a7\u30fc\u30ba\u9593\u306e\u9077\u79fb\u3092\u5236\u5fa1\u3059\u308b\u91cd\u8981\u306a\u30bf\u30f3\u30d1\u30af\u8cea\u3067\u3059\u3002CDK2\u306e\u6d3b\u6027\u3084\u5236\u5fa1\u306e\u7570\u5e38\u306f\u816b\u760d\u306e\u6210\u9577\u3068\u5bc6\u63a5\u306b\u95a2\u9023\u3057\u3066\u304a\u308a\u3001\u6297\u304c\u3093\u5264\u958b\u767a\u306e\u6709\u529b\u306a\u30bf\u30fc\u30b2\u30c3\u30c8\u3068\u3057\u3066\u5e83\u304f\u7814\u7a76\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u672c\u4e8b\u4f8b\u3067\u306f\u3001\u7d50\u6676\u69cb\u9020\u89e3\u6790\u306b\u3088\u308a\u7d50\u5408\u69d8\u5f0f\u304c\u89e3\u660e\u3055\u308c\u3066\u3044\u308b6\u7a2e\u985e\u306eCDK2\u963b\u5bb3\u5264\uff08CS12, CS9, CS242, CS245, CS246, CS262\uff09\u3092\u8a08\u7b97\u5bfe\u8c61\u3068\u3057\u307e\u3057\u305f\u3002\u3053\u308c\u3089\u306e\u963b\u5bb3\u5264\u306f\u3044\u305a\u308c\u3082\u751f\u7406\u7684\u6761\u4ef6\u4e0b\u3067\u96fb\u6c17\u7684\u306b\u4e2d\u6027\u3067\u3042\u308a\u3001\u5b9f\u9a13\u7d50\u5408\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\uff08\u0394G<sub>exp<\/sub>\uff09\u306f\u22124.88\u301c\u221210.00 kcal\/mol\u306e\u7bc4\u56f2\u306b\u308f\u305f\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"2560\" height=\"1220\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/05\/Fig1_protein_ligand-scaled.png\" alt=\"\" class=\"wp-image-6583\"\/><figcaption class=\"wp-element-caption\"><strong>Figure1: <\/strong>CDK-2\u30ea\u30ac\u30f3\u30c9\u8907\u5408\u4f53\u69cb\u9020 (\u5de6)\u3068\u4f7f\u7528\u3057\u305f6\u7a2e\u985e\u306eCDK2\u963b\u5bb3\u5264 (\u53f3)<\/figcaption><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u624b\u6cd5<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">\u69cb\u9020\u30a2\u30f3\u30b5\u30f3\u30d6\u30eb\u306e\u6e96\u5099<\/h3>\n\n\n\n<p>Takaba\u3089\u304c\u5b9f\u65bd\u3057FMODB\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308bMD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u30c8\u30e9\u30b8\u30a7\u30af\u30c8\u30ea\u30fc\u30c7\u30fc\u30bf\u3092\u5229\u7528\u3057\u307e\u3057\u305f[1, 2]\u3002\u7cfb\u306b\u306f\u30bf\u30f3\u30d1\u30af\u8cea\u3001\u30ea\u30ac\u30f3\u30c9\u3001\u6eb6\u5a92\u3092\u542b\u3081\u3066\u7d041\u4e07\u539f\u5b50\u304c\u542b\u307e\u308c\u3066\u3044\u307e\u3059\u3002\u5404\u30bf\u30f3\u30d1\u30af\u8cea-\u30ea\u30ac\u30f3\u30c9\u69cb\u9020\u306b\u3064\u3044\u3066\u300150 ns\u00d75\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304b\u308912 ns\u4ee5\u964d\u306e\u30b9\u30ca\u30c3\u30d7\u30b7\u30e7\u30c3\u30c8\u30922 ns\u3054\u3068\u306b\u629c\u304d\u51fa\u3057\u3001\u5408\u8a08100\u69cb\u9020\u3092\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u8a08\u7b97\u306b\u5229\u7528\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u7b97\u51fa<\/h3>\n\n\n\n<p>\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u8d85\u5206\u5b50\u7684\u306a\u30a2\u30d7\u30ed\u30fc\u30c1\u306b\u3088\u3063\u3066\u3001\u8907\u5408\u4f53\u3001\u30bf\u30f3\u30d1\u30af\u8cea\u3001\u304a\u3088\u3073\u30ea\u30ac\u30f3\u30c9\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u304b\u3089\u30ea\u30ac\u30f3\u30c9\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u7b97\u51fa\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<div class=\"wp-block-mathml-mathmlblock\">\\[ \\Delta E_{\\text{bind}} = E_{\\text{complex + water}} &#8211; ( E_{\\text{protein + water}} + E_{\\text{ligand}} ) \\]<script src=\"https:\/\/matlantis.com\/wp-includes\/js\/dist\/hooks.min.js?ver=dd5603f07f9220ed27f1\" id=\"wp-hooks-js\"><\/script>\n<script src=\"https:\/\/matlantis.com\/wp-includes\/js\/dist\/i18n.min.js?ver=c26c3dc7bed366793375\" id=\"wp-i18n-js\"><\/script>\n<script id=\"wp-i18n-js-after\">\nwp.i18n.setLocaleData( { 'text direction\\u0004ltr': [ 'ltr' ] } );\n\/\/# sourceURL=wp-i18n-js-after\n<\/script>\n<script  async src=\"https:\/\/cdnjs.cloudflare.com\/ajax\/libs\/mathjax\/2.7.7\/MathJax.js?config=TeX-MML-AM_CHTML\" id=\"mathjax-js\"><\/script>\n<\/div>\n\n\n\n<p>\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u5404\u30ea\u30ac\u30f3\u30c9\u306b\u3064\u304d100\u30b9\u30ca\u30c3\u30d7\u30b7\u30e7\u30c3\u30c8\uff08\u5408\u8a08600\u69cb\u9020\uff09\u306b\u3064\u3044\u3066\u8a08\u7b97\u3057\u3066\u3001\u6700\u7d42\u7684\u306b\u306f\u305d\u308c\u3089\u306e\u5024\u306e\u5e73\u5747\u3068\u5206\u6563\u3092\u8a08\u7b97\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u6bd4\u8f03\u5bfe\u8c61\u306e\u8a08\u7b97\u624b\u6cd5<\/h3>\n\n\n\n<p>\u88681\u306b\u793a\u3059\u3088\u3046\u306bFMO\u3068PFP\u3067\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a08\u7b97\u3057\u3001\u305d\u308c\u305e\u308c\u5b9f\u9a13\u7d50\u5408\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\uff08\u0394G<sub>exp<\/sub>\uff09\u3068\u306e\u76f8\u95a2\u3092\u78ba\u8a8d\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p style=\"margin-top:0;margin-bottom:0\"><strong>\u88681: \u6bd4\u8f03\u624b\u6cd5<\/strong><\/p>\n\n\n\n<figure style=\"margin-top:0;margin-bottom:0\" class=\"wp-block-table\"><table class=\"has-fixed-layout\"><tbody><tr><td><\/td><td><strong>FMO (DA-FMO)<\/strong><\/td><td><strong>Matlantis (PFP)<\/strong><\/td><\/tr><tr><td><strong>\u8a08\u7b97\u30ec\u30d9\u30eb<\/strong><\/td><td>FMO-MP2\/6-31G*<\/td><td>PFPv8 (R2SCAN + D3)<\/td><\/tr><tr><td><strong>\u30a8\u30cd\u30eb\u30ae\u30fc\u8a55\u4fa1<\/strong><\/td><td>\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc (IFIE)<\/td><td>\u8d85\u5206\u5b50\u6cd5\u306b\u3088\u308b\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc(\u0394E<sub>bind<\/sub>)<\/td><\/tr><tr><td><strong>\u30bd\u30d5\u30c8\u30a6\u30a7\u30a2<\/strong><\/td><td>ABINIT-MP<\/td><td>Matlantis<\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u7d50\u679c<\/h2>\n\n\n\n<h3 class=\"wp-block-heading\">\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u4e88\u6e2c\u7cbe\u5ea6\uff08\u0394E<sub>bind<\/sub> vs \u0394G<sub>exp<\/sub>\uff09<\/h3>\n\n\n\n<p>\u5404\u963b\u5bb3\u5264\u306b\u3064\u3044\u3066\u3001\u8a08\u7b97\u306b\u3088\u308a\u5f97\u3089\u308c\u305f\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\uff08\u0394E<sub>bind<\/sub>\uff09\u3068\u5b9f\u9a13\u7d50\u5408\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\uff08\u0394G<sub>exp<\/sub>\uff09\u3068\u306e\u76f8\u95a2\u3092\u8a55\u4fa1\u3057\u307e\u3057\u305f\u3002FMO\u6cd5\uff08MP2\/6-31G*\uff09\u304a\u3088\u3073PFPv8\uff08R2SCAN + D3\uff09\u3067\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a55\u4fa1\u3057\u307e\u3057\u305f\u3002\u7d50\u679c\u306f\u88682\u304a\u3088\u3073\u56f32\u306e\u3068\u304a\u308a\u3067\u3059\u3002<\/p>\n\n\n\n<p style=\"margin-top:0;margin-bottom:0\"><strong>\u88682: \u4e88\u6e2c\u7cbe\u5ea6\u306e\u6bd4\u8f03<\/strong><\/p>\n\n\n\n<figure style=\"margin-top:0;margin-bottom:0\" class=\"wp-block-table\"><table class=\"has-fixed-layout\"><tbody><tr><td><strong>\u624b\u6cd5<\/strong><\/td><td><strong>R\u00b2<\/strong><\/td><td><strong>RMSE (kcal\/mol)<\/strong><\/td><\/tr><tr><td>FMO (DA-FMO)<\/td><td>0.91<\/td><td>0.52<\/td><\/tr><tr><td><strong><mark style=\"background-color:rgba(0, 0, 0, 0);color:#00b4e1\" class=\"has-inline-color\">PFPv8 (R2SCAN + D3)<\/mark><\/strong><\/td><td><strong><mark style=\"background-color:rgba(0, 0, 0, 0);color:#00b4e1\" class=\"has-inline-color\">0.95<\/mark><\/strong><\/td><td><strong><mark style=\"background-color:rgba(0, 0, 0, 0);color:#00b4e1\" class=\"has-inline-color\">0.38<\/mark><\/strong><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<div style=\"height:24px\" aria-hidden=\"true\" class=\"wp-block-spacer\"><\/div>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"2560\" height=\"1065\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/05\/Fig2_binding_energy_correlation-scaled.png\" alt=\"\" class=\"wp-image-6584\"\/><figcaption class=\"wp-element-caption\"><strong>Figure 2: <\/strong>\u8a08\u7b97\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u5b9f\u9a13\u7d50\u5408\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u76f8\u95a2 (\u5de6: FMO\u3001\u53f3: Matlantis-PFP)<br><\/figcaption><\/figure>\n\n\n\n<p>PFP\u306fFMO\u3068\u6bd4\u8f03\u3057\u3066\u8aa4\u5dee\uff08RMSE\uff09\u304c\u5c0f\u3055\u304f\u3001\u5b9f\u9a13\u306e\u7d50\u5408\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u306b\u5bfe\u3057\u3066\u975e\u5e38\u306b\u826f\u597d\u306a\u76f8\u95a2\u3092\u793a\u3057\u307e\u3057\u305f\u3002\u3059\u306a\u308f\u3061\u3001\u5f93\u6765\u306e\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u306b\u5339\u6575\u3059\u308b\u9ad8\u3044\u7cbe\u5ea6\u3067\u30bf\u30f3\u30d1\u30af\u8cea-\u30ea\u30ac\u30f3\u30c9\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u8a55\u4fa1\u3067\u304d\u308b\u3053\u3068\u304c\u78ba\u8a8d\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u8a08\u7b97\u901f\u5ea6\u306e\u6bd4\u8f03<\/h3>\n\n\n\n<p>\u7d9a\u3044\u3066\u5b9f\u884c\u306b\u8981\u3057\u305f\u8a08\u7b97\u901f\u5ea6\u306b\u3064\u3044\u3066\u6bd4\u8f03\u3057\u307e\u3057\u305f\u3002\u5408\u8a08600\u69cb\u9020\u306b\u5bfe\u3059\u308b\u8a08\u7b97\u306b\u304a\u3044\u3066\u3001FMO\u306f\u8a0811,330\u6642\u9593\uff08\u8a08472\u65e5\u5206\uff09\u306e\u8a08\u7b97\u6642\u9593\u3092\u8981\u3057\u305f\u306e\u306b\u5bfe\u3057(\u203b)\u3001Matlantis\uff08PFP\uff09\u306f\u308f\u305a\u304b20\u5206\u3067\u8a08\u7b97\u3092\u5b8c\u4e86\u3057\u307e\u3057\u305f\u3002\u3059\u306a\u308f\u3061\u3001FMO\u3068\u6bd4\u8f03\u3057\u3066\u7d0434,000\u500d\u9ad8\u901f\u306b\u7d50\u5408\u30a8\u30cd\u30eb\u30ae\u30fc\u8a08\u7b97\u3092\u5b9f\u884c\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u901f\u5ea6\u5dee\u3092\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u898f\u6a21\u306b\u63db\u7b97\u3059\u308b\u3068\u30011,000\u5316\u5408\u7269\u00d7100\u30b9\u30ca\u30c3\u30d7\u30b7\u30e7\u30c3\u30c8\uff08\u8a08100,000\u69cb\u9020\uff09\u306e\u8a55\u4fa1\u306bFMO\u3067\u306f\u7d045.2\u5e74\u3092\u8981\u3059\u308b\u306e\u306b\u5bfe\u3057\u3001Matlantis\u3067\u306f\u7d0456\u6642\u9593\u3067\u5b8c\u4e86\u3067\u304d\u308b\u8a08\u7b97\u306b\u306a\u308a\u307e\u3059\u3002\u524d\u8ff0\u306e\u3068\u304a\u308a\u4e88\u6e2c\u7cbe\u5ea6\u306fFMO\u3068\u540c\u7b49\u4ee5\u4e0a\u3067\u3042\u3063\u305f\u3053\u3068\u304b\u3089\u3082\u3001\u3053\u308c\u307e\u3067\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u5236\u7d04\u3067\u65ad\u5ff5\u305b\u3056\u308b\u3092\u5f97\u306a\u304b\u3063\u305f\u5927\u898f\u6a21\u306a\u5316\u5408\u7269\u63a2\u7d22\u306b\u3082\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30ec\u30d9\u30eb\u306e\u76f8\u4e92\u4f5c\u7528\u8a55\u4fa1\u3092\u9069\u7528\u3067\u304d\u308b\u3053\u3068\u304c\u793a\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u203bFMO\u306e\u8a08\u7b97\u6642\u9593\u306fFMODB[1, 2]\u304b\u3089\u53d6\u5f97\u3057\u305f\u30ed\u30b0\u30d5\u30a1\u30a4\u30eb\u306b\u57fa\u3065\u304d\u7b97\u51fa\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1970\" height=\"1168\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2026\/05\/Fig3_performance.png\" alt=\"\" class=\"wp-image-6585\"\/><figcaption class=\"wp-element-caption\"><strong>Figure 3: <\/strong>600\u69cb\u9020\u306b\u5bfe\u3059\u308bFMO\u3068PFP(Matlantis)\u306e\u8a08\u7b97\u901f\u5ea6\u306e\u6bd4\u8f03<\/figcaption><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\">\u307e\u3068\u3081<\/h2>\n\n\n\n<p>MD\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304b\u3089\u5f97\u3089\u308c\u305f\u30a2\u30f3\u30b5\u30f3\u30d6\u30eb\u69cb\u9020\u306b\u5bfe\u3059\u308b\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5e73\u5747\u5316\u306f\u3001\u7d50\u5408\u89aa\u548c\u6027\u306e\u4e88\u6e2c\u7cbe\u5ea6\u5411\u4e0a\u306b\u6975\u3081\u3066\u6709\u52b9\u3067\u3059\u3002\u3057\u304b\u3057\u3001\u5f93\u6765\u306e\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3092\u30b9\u30af\u30ea\u30fc\u30cb\u30f3\u30b0\u7528\u9014\u306b\u9069\u7528\u3059\u308b\u306b\u306f\u3001\u81a8\u5927\u306a\u8a08\u7b97\u8cc7\u6e90\u3068\u6642\u9593\u3092\u8981\u3059\u308b\u3053\u3068\u304c\u5927\u304d\u306a\u969c\u58c1\u3067\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u672c\u4e8b\u4f8b\u3067\u306f\u3001Matlantis\uff08PFP\uff09\u3092\u6d3b\u7528\u3059\u308b\u3053\u3068\u3067\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u30ec\u30d9\u30eb\u306e\u9ad8\u7cbe\u5ea6\u306a\u4e88\u6e2c\u3092\u7dad\u6301\u3057\u305f\u307e\u307e\u3001\u8a08\u7b97\u6642\u9593\u3092\u5927\u5e45\u306b\u77ed\u7e2e\u3067\u304d\u308b\u3053\u3068\u3092\u793a\u3057\u307e\u3057\u305f\u3002\u3053\u308c\u307e\u3067\u8a08\u7b97\u30b3\u30b9\u30c8\u306e\u58c1\u306b\u3088\u308a\u56f0\u96e3\u3067\u3042\u3063\u305f\u5927\u898f\u6a21\u306a\u5316\u5408\u7269\u7a7a\u9593\u306b\u5bfe\u3057\u3066\u3082\u3001\u91cf\u5b50\u5316\u5b66\u8a08\u7b97\u3068\u540c\u7b49\u7cbe\u5ea6\u306e\u76f8\u4e92\u4f5c\u7528\u8a55\u4fa1\u3092\u52b9\u7387\u7684\u306b\u884c\u3046\u3053\u3068\u304c\u53ef\u80fd\u3068\u306a\u308a\u307e\u3059\u3002\u3053\u308c\u306b\u3088\u308a\u3001\u5275\u85ac\u3084\u8fb2\u85ac\u8a2d\u8a08\u306b\u304a\u3044\u3066\u6709\u671b\u306a\u5316\u5408\u7269\u63a2\u7d22\u3092\u5927\u5e45\u306b\u52a0\u901f\u3059\u308b\u3053\u3068\u304c\u671f\u5f85\u3055\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n\n<p>[1] <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/jcc.26940\" rel=\"nofollow noopener\" target=\"_blank\">K. Takaba, C. Watanabe, A. Tokuhisa, Y. Akinaga, B. Ma, R. Kanada, M. Araki, Y. Okuno, Y. Kawashima, H. Moriwaki, N. Kawashita, T. Honma, K. Fukuzawa, S. Tanaka, J. Comput. Chem. 2022, 43(20), 1362\u20131371.<\/a><\/p>\n\n\n\n<p>[2] FMO Database (FMODB): <a href=\"https:\/\/drugdesign.riken.jp\/FMODB\/\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/drugdesign.riken.jp\/FMODB\/<\/a><\/p>\n\n\n\n<p><\/p>\n","protected":false},"featured_media":6586,"template":"","meta":{"_acf_changed":false},"calculation_category":[160],"class_list":["post-6582","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-pharmaceuticals"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/6582","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/calculation"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/6586"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=6582"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=6582"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}