{"id":197,"date":"2013-04-09T17:59:00","date_gmt":"2013-04-09T23:59:00","guid":{"rendered":""},"modified":"2013-04-09T19:09:04","modified_gmt":"2013-04-09T10:09:04","slug":"\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\u3068\u30ea\u30ac\u30f3\u30c9\u306e\u76f8\u4e92\u4f5c\u7528\u89e3\u6790","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=197","title":{"rendered":"\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\u3068\u30ea\u30ac\u30f3\u30c9\u306e\u76f8\u4e92\u4f5c\u7528\u89e3\u6790"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\uff08ER\uff0950\u6b8b\u57fa\u30e2\u30c7\u30eb\u306b\u5bfe\u3057\u3066\u3001FMO-MP2\/6-31G\u8a08\u7b97\u53ca\u3073FMO-MP2\/6-31G*\u8a08\u7b97\u3092\u884c\u3044\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\uff08IFIE\uff09\u3092\u6c42\u3081\u305f[1-3]\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig6-0_ER-IFIE.png\" style=\"width: 400px; height: 244px\" \/><\/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>\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\uff0850\u6b8b\u57fa\u30e2\u30c7\u30eb\uff09<\/p>\n<p>PDB-ID: 1ERE<\/p>\n<p>\u539f\u5b50\u6570881\u3001\u6b8b\u57fa\u657050\u3001\u30ea\u30ac\u30f3\u30c9\u3001\u7d50\u6676\u6c341\u5206\u5b50\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u657052<\/p>\n<p>FMO2-MP2\/6-31G*<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<ul>\n<li>\n\t\tFMO2-MP2\/6-31G, FMO2-MP2\/6-31G*<\/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\u5206\u5272<\/li>\n<li>\n\t\tESP-AOC\u8fd1\u4f3c\uff08Lptc=2.0, Laoc=0.0\uff09<\/li>\n<\/ul>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU:<\/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>\u4e0b\u56f3\u306bER50\u6b8b\u57fa\u30e2\u30c7\u30eb\u306e\u69cb\u9020\u3092\u793a\u3059\u3002\u56f3\u306e\u4e2d\u5fc3\u306b\u4f4d\u7f6e\u3059\u308b\u30ea\u30ac\u30f3\u30c9\u304c\u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\uff08EST\uff09\u3067\u3042\u308a\u3001\u305d\u306e\u4e0a\u306b1\u3064\u306e\u7d50\u6676\u6c34\u304c\u542b\u307e\u308c\u3066\u3044\u308b\u3002<\/p>\n<p align=\"center\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig6-1_ER.png\" style=\"width: 600px; height: 318px\" \/><\/p>\n<p align=\"center\"><strong>\u56f31.\u3000ER_50res<\/strong><\/p>\n<p>ER50\u6b8b\u57fa\u30e2\u30c7\u30eb\u306b\u304a\u3051\u308bEST\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178\u53ca\u3073\u6c34\u5206\u5b50\u3068\u306eIFIE\u3092\u8868\u306b\u793a\u3059\u3002\u30ea\u30ac\u30f3\u30c9\u3068\u6c34\u7d20\u7d50\u5408\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3092\u5f62\u6210\u3057\u3066\u3044\u308b\u3001Glu353, Arg394, His524\u3068\u3044\u3063\u305f\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u304c\u5b89\u5b9a\u306a\u76f8\u4e92\u4f5c\u7528\u3092\u3057\u3066\u3044\u308b\u69d8\u5b50\u304c\u5224\u3063\u305f\u3002<\/p>\n<p>\u5c1a\u3001ER50\u6b8b\u57fa\u30e2\u30c7\u30eb\u306b\u304a\u3051\u308b\u57fa\u5e95\u95a2\u6570\u306e\u9055\u3044\u306b\u3088\u308bIFIE\u306e\u9055\u3044\u306f\u6700\u5927\u30672.9 kcal\/mol\u7a0b\u5ea6\u3001\u5e73\u5747\u30670.1 kcal\/mol\u7a0b\u5ea6\u3068\u306a\u308b\u3053\u3068\u304c\u308f\u304b\u3063\u305f\u3002\u306a\u304a\u3001IFIE\u306b2.9 kcal\/mol\u7a0b\u5ea6\u306e\u8aa4\u5dee\u304c\u51fa\u305f\u6b8b\u57fa\u306fGLU353\u3067\u3042\u308a\u3001\u306f\u5143\u3005\u306eIFIE\u304c-40 kcal\/mol\u7a0b\u5ea6\u3068\u5927\u304d\u3044\u305f\u3081\u3001\u8aa4\u5dee\u3082\u5927\u304d\u304f\u306a\u3063\u305f\u3068\u8003\u3048\u3089\u308c\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><strong>\u88681. ER50\u6b8b\u57fa\u30e2\u30c7\u30eb\u306b\u304a\u3051\u308bEST\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178\u53ca\u3073\u6c34\u5206\u5b50\u3068\u306eIFIE\uff08kcal\/mol\uff09<\/strong><\/p>\n<p><img alt=\"\" src=\"\/kdb\/old\/u5\/Table6-1_ER-IFIE.png\" style=\"width: 317px; height: 1061px\" \/><\/p>\n<p>&nbsp;<\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<ol>\n<li>\n\t\tK. 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)<\/li>\n<li>\n\t\tK. Fukuzawa, Y. Mochizuki, S. Tanaka, K. Kitaura, and T. Nakano, &ldquo;Molecular Interactions Between Estrogen Receptor and Its Ligand Studied by the Ab Initio Fragment Molecular Orbital Method&rdquo;, J. Phys. Chem. B Vol. 110, pp 16102-16110 (2006)<\/li>\n<li>\n\t\tK. Fukuzawa, Y. Mochizuki, S. Tanaka, K. Kitaura, and T. Nakano, &ldquo;Molecular Interactions Between Estrogen Receptor and Its Ligand Studied by the Ab Initio Fragment Molecular Orbital Method&rdquo;, J. Phys. Chem. B Vol. 110, pp 24276-24276 (2006)<\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30a8\u30b9\u30c8\u30ed\u30b2\u30f3\u53d7\u5bb9\u4f53\uff08ER\uff0950\u6b8b\u57fa\u30e2\u30c7\u30eb\u306b\u5bfe\u3057\u3066\u3001FMO-MP2\/6-31G\u8a08\u7b97\u53ca\u3073FMO-MP2\/6-31G*\u8a08\u7b97\u3092\u884c\u3044\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\uff08IFIE\uff09\u3092\u6c42\u3081\u305f[1-3]\u3002 \u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb BioS [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=197\">\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":[102,104,54],"tags":[108,109],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/197"}],"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=197"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/197\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=197"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=197"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=197"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}