{"id":199,"date":"2013-04-11T04:10:38","date_gmt":"2013-04-11T10:10:38","guid":{"rendered":""},"modified":"2013-04-11T04:13:38","modified_gmt":"2013-04-10T19:13:38","slug":"\u5927\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8cea\u306efmo-mp2\u8a08\u7b97","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=199","title":{"rendered":"\u5927\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8cea\u306eFMO-MP2\u8a08\u7b97"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u5927\u898f\u6a21\u306a\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u5b9f\u8a3c\u8a08\u7b97\u3068\u3057\u3066\u3001\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30a6\u30a4\u30eb\u30b9\u30d8\u30de\u30b0\u30eb\u30c1\u30cb\u30f3(HA)\u3068Fab\u6297\u4f53\u306e\u8907\u5408\u4f53\uff08\u539f\u5b50\u6570\u304c14086\u500b\uff09\u306eFMO-MP2\/6-31G\u8a08\u7b97\u3092\u884c\u3063\u305f[1,2]\u3002<\/p>\n<p class=\"rtecenter\" style=\"\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig8-1_HA-Fab.png\" style=\"width: 200px; height: 386px;\" \/><\/p>\n<p class=\"rtecenter\" style=\"\"><strong>\u56f31. HA-Fab<\/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>\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30d8\u30de\u30b0\u30eb\u30c1\u30cb\u30f3\uff08HA\uff09\u6297\u539f-Fab\u6297\u4f53\u8907\u5408\u4f53<\/p>\n<p>PDB-ID: 1EO8<\/p>\n<p>\u539f\u5b50\u657014086\u3001\u6b8b\u57fa\u6570917\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u6570911<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<ul>\n<li style=\"margin-left: 21pt;\">\n\t\tFMO2-MP2\/6-31G<\/li>\n<li style=\"margin-left: 21pt;\">\n\t\t\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97<\/li>\n<li style=\"margin-left: 21pt;\">\n\t\t\u771f\u7a7a\u4e2d<\/li>\n<li style=\"margin-left: 21pt;\">\n\t\t\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u5206\u5272\uff1a\u4e3b\u9396\u5206\u5272<\/li>\n<li style=\"margin-left: 21pt;\">\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: AMD Opteron Processor 252 (2.6 GHz)<\/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>\u305d\u306e\u7d50\u679c\u3001MP2\u30ec\u30d9\u30eb\u306e\u30c8\u30fc\u30bf\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u304c-360716.9539322508 hartree\u3068\u306a\u308a\u3001\u8a08\u7b97\u6642\u9593\u306fAMD Opteron Processor 252 (2.6 GHz)\u306e4\u30b3\u30a2&times;4\u30ce\u30fc\u30c9\u3092\u7528\u3044\u3066\u7d04141\u6642\u9593\u3068\u306a\u3063\u305f\u3002\u3053\u308c\u306b\u3088\u308a\u3001\u3054\u304f\u5c0f\u898f\u6a21\u306ePC\u30af\u30e9\u30b9\u30bf\u3092\u7528\u3044\u3066\u3082\u5927\u898f\u6a21\u306a\u30bf\u30f3\u30d1\u30af\u8cea\u306eMP2\u8a08\u7b97\u304c\u53ef\u80fd\u3067\u3042\u308b\u3053\u3068\u3092\u5b9f\u8a3c\u3057\u305f\u3002<\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<ol>\n<li>\n\t\t&nbsp;Y. Mochizuki, K. Yamashita, T. Murase, T. Nakano, K. Fukuzawa, K. Takematsu, H. Watanabe, and S. Tanaka, &ldquo;Large scale FMO-MP2 calculations on a massively parallel-vector computer&rdquo;, Chem. Phys. Lett. Vol. 457, pp 396-403 (2008)<\/li>\n<li>\n\t\tK. Takematsu, K. Fukuzawa, K. Omagari, S. Nakajima, K. Nakajima, Y. Mochizuki, T. Nakano, H. Watanabe, S. Tanaka, &ldquo; Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding&rdquo;, J. Phys. Chem. B Vol. Vol. 113, pp 4991-4994 (2009)<\/li>\n<\/ol>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u5927\u898f\u6a21\u306a\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u5b9f\u8a3c\u8a08\u7b97\u3068\u3057\u3066\u3001\u30a4\u30f3\u30d5\u30eb\u30a8\u30f3\u30b6\u30a6\u30a4\u30eb\u30b9\u30d8\u30de\u30b0\u30eb\u30c1\u30cb\u30f3(HA)\u3068Fab\u6297\u4f53\u306e\u8907\u5408\u4f53\uff08\u539f\u5b50\u6570\u304c14086\u500b\uff09\u306eFMO-MP2\/6-31G\u8a08\u7b97\u3092\u884c\u3063\u305f[1,2]\u3002 \u56f31. HA-Fab \u95a2\u9023\u30e2\u30b8\u30e5\u30fc\u30eb [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=199\">\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":[102,104,56],"tags":[108,109],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/199"}],"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=199"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/199\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=199"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=199"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=199"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}