{"id":177,"date":"2012-09-20T20:42:08","date_gmt":"2012-09-21T02:42:08","guid":{"rendered":""},"modified":"2013-04-09T13:28:11","modified_gmt":"2013-04-09T04:28:11","slug":"\u30da\u30d7\u30c1\u30c9gly15\u91cf\u4f53\u306b\u3088\u308b\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u8a08\u7b97","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=177","title":{"rendered":"\u30da\u30d7\u30c1\u30c9Gly15\u91cf\u4f53\u306b\u3088\u308b\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u8a08\u7b97"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u6700\u3082\u5358\u7d14\u306a\u5b9f\u4f8b\u3068\u3057\u3066\u3001\u30b0\u30ea\u30b7\u30f3\uff08Gly\uff0915\u91cf\u4f53\u306b\u3064\u3044\u3066ABINIT-MP\u306b\u3088\u308a\u8a08\u7b97\u3057\u305f\u4f8b\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3059\u308b\u3002<\/p>\n<p>Gly15\u91cf\u4f53\u306eMP2\u8a08\u7b97\u3092\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\uff08FMO\uff09\u6cd5\uff08ESP\u8fd1\u4f3c\u6709\u308a\u3001\u7121\u3057\uff09\u3001\u901a\u5e38\u306e\u5206\u5b50\u8ecc\u9053\uff08MO\uff09\u6cd5\u306e3\u901a\u308a\u306e\u65b9\u6cd5\u3067\u884c\u3044\u3001\u30c8\u30fc\u30bf\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u8a08\u7b97\u7cbe\u5ea6\u3068\u639b\u304b\u3063\u305f\u8a08\u7b97\u6642\u9593\u3092\u8a55\u4fa1\u3057\u305f\u3002\u4ee5\u4e0b\u306bGly15\u306e\u69cb\u9020[1]\u3092\u793a\u3059\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/large_Gly15.png\" style=\"width: 180px; height: 180px\" \/><\/p>\n<p class=\"rtecenter\"><strong>\u56f31. Gly15\u306e\u69cb\u9020<\/strong><\/p>\n<h3 id=\"kdb_field_related_modules\">\u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb<\/h3>\n<p>BioStation Viewer<\/p>\n<h3 id=\"kdb_field_sim_model\">\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n<p>\u30b0\u30ea\u30b7\u30f315\u91cf\u4f53<br \/>\n\t\u539f\u5b50\u6570108\u3001\u6b8b\u57fa\u657015\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u657015<br \/>\n\tFMO2-MP2\/6-31G*<br \/>\n\t&nbsp;<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<ul>\n<li>\n\t\tConventional MP2\/6-31G*, FMO2-MP2\/6-31G*(ESP\u8fd1\u4f3c\u7121\u3057\u3001ESP\u8fd1\u4f3c\u6709\u308a)<\/li>\n<li>\n\t\t\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97<\/li>\n<li>\n\t\t\u771f\u7a7a\u4e2d<\/li>\n<li>\n\t\t\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5272\uff1a\u4e3b\u9396\u5358\u4f4d<\/li>\n<li>\n\t\tESP\u8fd1\u4f3c\u7121\u3057\uff08esp-aoc=1000.0, esp-ptc=2.0, dimer-es=1000.0\uff09<\/li>\n<li>\n\t\tESP\u8fd1\u4f3c\u6709\u308a\uff08esp-aoc=0.0, esp-ptc=2.0, dimer-es=2.0\uff09<br \/>\n\t\t&nbsp;<\/li>\n<\/ul>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU: AMD Opteron Processor 252 (2.6 GHz)<\/p>\n<p>4\u30b3\u30a2&times;4\u30ce\u30fc\u30c9\uff08FMO\u8a08\u7b97\uff09<br \/>\n\t4\u30b3\u30a2&times;1\u30ce\u30fc\u30c9\uff08FMO\u6cd5\u3092\u7528\u3044\u306a\u3044\u901a\u5e38\u306eMP2\u8a08\u7b97\uff09<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<p>\u3053\u306e\u5b9f\u4f8b\u3067\u306f\u3001Gly15\u306eMP2\u8a08\u7b97\uff08IJ\u30e2\u30fc\u30c9\u4f7f\u7528\uff09\u3092\u3001\u4ee5\u4e0b\u306e\u4e09\u901a\u308a\u306e\u65b9\u6cd5\u3067\u884c\u3044\u3001\u30c8\u30fc\u30bf\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u8a08\u7b97\u7cbe\u5ea6\u3068\u639b\u304b\u3063\u305f\u8a08\u7b97\u6642\u9593\u306b\u3064\u3044\u3066\u6bd4\u8f03\u3057\u305f\u3002<\/p>\n<ol>\n<li>\n\t\tFMO\u6cd5\u3092\u7528\u3044\u306a\u3044\u901a\u5e38\u306eMP2\u8a08\u7b97\uff08Conventional MP2\uff09<\/li>\n<li>\n\t\tESP\u8fd1\u4f3c\u7121\u3057\u306eFMO-MP2\u8a08\u7b97\uff08FMO-MP2 (Non ESP approximation)\uff09<\/li>\n<li>\n\t\tESP\u8fd1\u4f3c\u6709\u308a\u306eFMO-MP2\u8a08\u7b97\uff08FMO-MP2\uff09<\/li>\n<\/ol>\n<p>\u57fa\u5e95\u95a2\u6570\u306b\u306f\u5168\u30666-31G*\u3092\u7528\u3044\u305f\u3002FMO\u8a08\u7b97\u306e\u969b\u306b\u306f\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5272\u306b\u306fABINIT-MP\u306e\u81ea\u52d5\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5272\u6a5f\u80fd\u3092\u7528\u3044\u3066\u304a\u308a\u30011\u6b8b\u57fa1\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u3068\u3057\u3066\u3044\u308b\u3002<\/p>\n<p>ESP\u8fd1\u4f3c\u306e\u9069\u7528\u7bc4\u56f2\u3092\u6307\u5b9a\u3059\u308b\u5909\u6570Laoc, Lptc\u304a\u3088\u3073Ldimer\u306b\u5bfe\u3057\u3066\u3001\u5bfe\u8c61\u5206\u5b50\u3092\u8d8a\u3048\u308b\u5024\u3092\u5165\u529b\u3059\u308b\u3053\u3068\u3067\uff08\u3053\u3053\u3067\u306f1000\u3068\u3059\u308b\uff09\u3001Mulliken\u30dd\u30d4\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u8fd1\u4f3c\u306a\u3089\u3073\u306bDimer-ES\u8fd1\u4f3c\u3092\u884c\u308f\u306a\u3044\uff08ESP\u8fd1\u4f3c\u306a\u3057\uff09\u3002<\/p>\n<p>\u4ee5\u4e0b\u306e\u8868\u306b\u5404\u65b9\u6cd5\u306b\u304a\u3051\u308bMP2\u30ec\u30d9\u30eb\u306e\u30c8\u30fc\u30bf\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\uff08Hartree\uff09\u3068\u639b\u304b\u3063\u305f\u8a08\u7b97\u6642\u9593\uff08s\uff09\u3092\u793a\u3059\u3002\u306a\u304a\u3001FMO\u8a08\u7b97\u306b\u306fAMD Opteron Processor 252 (2.6 GHz)\u306e4\u30b3\u30a2&times;4\u30ce\u30fc\u30c9\u3092\u7528\u3044\u3001FMO\u6cd5\u3092\u7528\u3044\u306a\u3044\u901a\u5e38\u306eMP2\u8a08\u7b97\u306b\u306f\u540c\u30d7\u30ed\u30bb\u30c3\u30b5\u306e4\u30b3\u30a2&times;1\u30ce\u30fc\u30c9\u3092\u7528\u3044\u305f\u3002<\/p>\n<p>\n\t<strong>\u88681. \u4e09\u901a\u308a\u306e\u65b9\u6cd5\u306b\u3088\u308bGly15\u91cf\u4f53\u306eMP2\u8a08\u7b97\u306b\u3088\u308b\u30c8\u30fc\u30bf\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u8a08\u7b97\u6642\u9593<\/strong><br \/>\n\t<img alt=\"\" src=\"\/kdb\/old\/u5\/Table1-1.png\" style=\"width: 637px; height: 82px\" \/><\/p>\n<p>\u3053\u306e\u8868\u304b\u3089\u3001FMO\u6cd5\u3092\u7528\u3044\u306a\u3044\u901a\u5e38\u306eMP2\u8a08\u7b97\u3067\u306f\u3001\u8a08\u7b97\u304c\u5b8c\u4e86\u3059\u308b\u306e\u306b316589\u79d2\uff08\u7d0488\u6642\u9593\uff09\u3082\u639b\u304b\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002\u3053\u308c\u306b\u5bfe\u3057\u3001FMO\u6cd5\u306b\u57fa\u3065\u304fMP2\u8a08\u7b97\u3067\u306f\u3001ESP\u8fd1\u4f3c\u3092\u7528\u3044\u306a\u3044\u5834\u5408\u3067\u30821776\u79d2\uff08\u7d0430\u5206\uff09\u3068\u306a\u308a\u3001\u30b3\u30a2\u6570\u306e\u9055\u3044\u3092\u8003\u616e\u3057\u3066\u3082\u306a\u304a\u3001\u5287\u7684\u306b\u8a08\u7b97\u6642\u9593\u304c\u77ed\u7e2e\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002\u3055\u3089\u306b\u3001ESP\u8fd1\u4f3c\u3092\u5c0e\u5165\u3057\u305f\u5834\u5408\u306b\u306f\u3001\u3053\u308c\u3092\u5c0e\u5165\u3057\u306a\u3044\u5834\u5408\u306b\u6bd4\u3079\u3066\u7d043.3\u500d\u9ad8\u901f\u5316\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002<\/p>\n<p>\n\t\u809d\u5fc3\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u7cbe\u5ea6\u306b\u3064\u3044\u3066\u3082\u3001FMO\u6cd5\u3092\u7528\u3044\u306a\u3044\u901a\u5e38\u306eMP2\u8a08\u7b97\u3068ESP\u8fd1\u4f3c\u3092\u7528\u3044\u306a\u3044FMO\u8a08\u7b97\u3067\u306f\u3001\u30c8\u30fc\u30bf\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5dee\u304c\u7d04-4.4 kcal\/mol\u3068\u306a\u308a\u3001\u7d040.0002%\u306e\u8aa4\u5dee\u306e\u7bc4\u56f2\u306b\u53ce\u307e\u3063\u3066\u3044\u308b\u3002\u307e\u305f\u3001ESP\u8fd1\u4f3c\u3092\u5c0e\u5165\u3057\u305f\u5834\u5408\u3067\u3082\u540c\u69d8\u306b\u975e\u5e38\u306b\u5c0f\u3055\u3044\u8aa4\u5dee\u306e\u7bc4\u56f2\u306b\u53ce\u307e\u3063\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002<\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<p>[1] K. Fukuzawa, K. Kitaura, M. Uebayasi, K. Nakata, T. Kaminuma, T. Nakano, &ldquo;Ab initio quantum mechanical study of the binding energies of human estrogen receptor with its ligands: An application of fragment molecular orbital method&rdquo;, J. Comp. Chem. Vol. 26, pp 1-10 (2005)<\/p>\n<h3 id=\"kdb_field_charac_keyword\">\u7279\u5fb4\u691c\u7d22\u30ad\u30fc\u30ef\u30fc\u30c9<\/h3>\n<p>\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\uff08FMO\uff09\u6cd5<br \/>\nMP2\u6cd5<br \/>\n\u30da\u30d7\u30c1\u30c9<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u6700\u3082\u5358\u7d14\u306a\u5b9f\u4f8b\u3068\u3057\u3066\u3001\u30b0\u30ea\u30b7\u30f3\uff08Gly\uff0915\u91cf\u4f53\u306b\u3064\u3044\u3066ABINIT-MP\u306b\u3088\u308a\u8a08\u7b97\u3057\u305f\u4f8b\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3059\u308b\u3002 Gly15\u91cf\u4f53\u306eMP2\u8a08\u7b97\u3092\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5b50\u8ecc\u9053\uff08FMO\uff09\u6cd5\uff08ESP\u8fd1\u4f3c\u6709\u308a\u3001\u7121\u3057\uff09\u3001\u901a\u5e38\u306e\u5206\u5b50\u8ecc\u9053\uff08 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=177\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":54,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[102,103,104,54],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/177"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/54"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=177"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/177\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=177"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=177"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=177"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}