{"id":194,"date":"2013-04-09T15:21:15","date_gmt":"2013-04-09T21:21:15","guid":{"rendered":""},"modified":"2013-04-09T16:29:32","modified_gmt":"2013-04-09T07:29:32","slug":"dna\uff12\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308b\u9ad8\u6b21\u76f8\u95a2\u8a08\u7b97\uff08mp2, mp3, mp2.5\uff09","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=194","title":{"rendered":"DNA\uff12\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308b\u9ad8\u6b21\u76f8\u95a2\u8a08\u7b97\uff08MP2, MP3, MP2.5\uff09"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>DNA2\u5869\u57fa\u5bfe\uff08AT\u5869\u57fa\u5bfe\u3001CG\u5869\u57fa\u5bfe\uff09\u306b\u5bfe\u3057\u3066\u3001FMO\u8a08\u7b97\u3092HF\u6cd5\u3001MP2\u6cd5\u3001MP3\u6cd5\u3001MP2.5\u6cd5\u306b\u57fa\u3065\u304d\u884c\u3063\u305f\u3002\u57fa\u5e95\u95a2\u6570\u306f6-31G\u30016-31G*\u57fa\u5e95\u3092\u7528\u3044\u3001\u5404\u5869\u57fa\u9593\u306e\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\uff08IFIE\uff09\u3092\u6c42\u3081\u305f\u3002DNA2\u5869\u57fa\u5bfe\uff08AT\u5869\u57fa\u5bfe\u3001CG\u5869\u57fa\u5bfe\uff09\u306e\u69cb\u9020\u306f\u3001\u4e0b\u8a18\u306e\u69cb\u9020\u3092\u4f7f\u7528\u3057\u305f\u3002<\/p>\n<p>&nbsp;<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig2-1_DNA_0.png\" style=\"width: 300px; height: 458px\" \/><\/p>\n<p class=\"rtecenter\"><strong>\u56f31. DNA-2BP<\/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>DNA2\u5869\u57fa\u5bfe\uff08AT\u5869\u57fa\u5bfe\u3001CG\u5869\u57fa\u5bfe\uff09<\/p>\n<p>\u539f\u5b50\u657060\uff08AT\u5869\u57fa\u5bfe\uff0958\uff08CG\u5869\u57fa\u5bfe\uff09\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u65704<\/p>\n<p>FMO2-HF\/6-31G, FMO2-HF\/6-31G*, FMO2-MP2\/6-31G, FMO2-MP2\/6-31G*, FMO2-MP3\/6-31G, FMO2-MP3\/6-31G*, FMO2-MP2.5\/6-31G, FMO2-MP2.5\/6-31G*<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<ul>\n<li>\n\t\tFMO2-HF\/6-31G, FMO2-HF\/6-31G*, FMO2-MP2\/6-31G, FMO2-MP2\/6-31G*, FMO2-MP3\/6-31G, FMO2-MP3\/6-31G*, FMO2-MP2.5\/6-31G, FMO2-MP2.5\/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\uff1aBase\/Sugar+Phosphate<\/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>AT\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308b\u5404\u5869\u57fa\u9593\u306eIFIE\u3068\u3001CG\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308b\u5404\u5869\u57fa\u9593\u306eIFIE\u3092\u4ee5\u4e0b\u306e\u8868\u306b\u793a\u3059\u3002\u3053\u308c\u306b\u3088\u308b\u3068\u30016-31G*\u57fa\u5e95\u3092\u7528\u3044\u305f\u5834\u5408\u306bMP2\u8a08\u7b97\u3068MP3\/MP2.5\u8a08\u7b97\u306e\u5dee\u306f\u3001&pi;- &pi;\u30b9\u30bf\u30c3\u30ad\u30f3\u30b0\uff08e.g. DT7-DA6\uff09\u3067\u6709\u610f\u306b\u3042\u308b\u3053\u3068\u304c\u5206\u304b\u308b\u3002Pitonak [1]\u3089\u306b\u3088\u308bMP2.5\u7d4c\u9a13\u7684\u30b9\u30b1\u30fc\u30ea\u30f3\u30b0\u4fee\u6b63\u306e\u7d50\u679c\u304b\u3089\u3001MP2.5\u8a08\u7b97CCSD(T)\u3068\u540c\u7a0b\u5ea6\u306e\u7d50\u679c\u304c\u5f97\u3089\u308c\u3066\u3044\u308b\u3053\u3068\u3068\u671f\u5f85\u3055\u308c\u308b\u305f\u3081\u3001&pi; -&pi;\u30b9\u30bf\u30c3\u30ad\u30f3\u30b0\u3092\u3088\u308a\u6b63\u78ba\u306b\u8a55\u4fa1\u3059\u308b\u305f\u3081\u306b\u306f\u3001MP2.5\u8a08\u7b97\u304c\u63a8\u5968\u3055\u308c\u308b\u3002<\/p>\n<p><strong>\u88681. FMO<\/strong><strong>\u9ad8\u6b21\u76f8\u95a2\u8a08\u7b97\u306b\u3088\u308a\u8a08\u7b97\u3057\u305fIFIE<\/strong><strong>\uff08kcal\/mol<\/strong><strong>\uff09<\/strong><\/p>\n<p>(a) AT\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308b\u5404\u5869\u57fa\u9593\u306eIFIE\uff08kcal\/mol\uff09<strong><img alt=\"\" src=\"\/kdb\/old\/u5\/Table3-1%28a%29_DNA-IFIE_0.png\" style=\"width: 420px; height: 304px\" \/><\/strong><\/p>\n<p>(b) CG\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308b\u5404\u5869\u57fa\u9593\u306eIFIE\uff08kcal\/mol\uff09<img alt=\"\" src=\"\/kdb\/old\/u5\/Table3-1%28b%29_DNA-IFIE_0.png\" style=\"width: 420px; height: 306px\" \/><\/p>\n<p>&nbsp;<\/p>\n<h3 id=\"kdb_field_reference_info\">\u53c2\u8003\u6587\u732e<\/h3>\n<p>[1] M. Pitonak, P. Neogrady, J. Cerny, S. Grimme, and P. Hobza, Chem. Phys. Chem. 10 (2009) 282.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 DNA2\u5869\u57fa\u5bfe\uff08AT\u5869\u57fa\u5bfe\u3001CG\u5869\u57fa\u5bfe\uff09\u306b\u5bfe\u3057\u3066\u3001FMO\u8a08\u7b97\u3092HF\u6cd5\u3001MP2\u6cd5\u3001MP3\u6cd5\u3001MP2.5\u6cd5\u306b\u57fa\u3065\u304d\u884c\u3063\u305f\u3002\u57fa\u5e95\u95a2\u6570\u306f6-31G\u30016-31G*\u57fa\u5e95\u3092\u7528\u3044\u3001\u5404\u5869\u57fa\u9593\u306e\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u9593\u76f8\u4e92\u4f5c\u7528\u30a8\u30cd\u30eb\u30ae\u30fc\uff08IFI [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=194\">\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":[215],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/194"}],"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=194"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/194\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=194"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=194"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=194"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}