{"id":193,"date":"2013-04-09T13:33:57","date_gmt":"2013-04-09T19:33:57","guid":{"rendered":""},"modified":"2013-04-09T16:30:59","modified_gmt":"2013-04-09T07:30:59","slug":"dna\uff12\u5869\u57fa\u5bfe\u306eifie\u89e3\u6790","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=193","title":{"rendered":"DNA\uff12\u5869\u57fa\u5bfe\u306eIFIE\u89e3\u6790"},"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-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\u3002\u56f31\u306bDNA2\u5869\u57fa\u5bfe\uff08AT\u5869\u57fa\u5bfe\u3001CG\u5869\u57fa\u5bfe\uff09\u306e\u69cb\u9020\u3092\u793a\u3059\u3002AT\u5869\u57fa\u5bfe\u306e\u69cb\u9020\u306b\u304a\u3044\u3066\u306fDA6\u3068\u5468\u56f2\u306e\u5869\u57fa\u3068\u306eIFIE\u3092\u89e3\u6790\u3057\u3001CG\u5869\u57fa\u5bfe\u306b\u304a\u3044\u3066\u306fDG4\u3068\u5468\u56f2\u306e\u5869\u57fa\u3068\u306eIFIE\u3092\u89e3\u6790\u3057\u305f\u3002<\/p>\n<p>&nbsp;<\/p>\n<p class=\"rtecenter\">&nbsp;<img alt=\"\" src=\"\/kdb\/old\/u5\/Fig2-1_DNA_0.png\" style=\"width: 350px; height: 534px\" \/><\/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\u308bDA6\u3068\u5468\u56f2\u306e\u5869\u57fa\u306eIFIE\u3068CG\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308bDG4\u3068\u5468\u56f2\u306e\u5869\u57fa\u306eIFIE\u3092\u4ee5\u4e0b\u306e\u8868\u306b\u793a\u3059\u3002\u305d\u308c\u305e\u308c\u306e\u7cfb\u306b\u304a\u3044\u3066\u3001\u57fa\u5e95\u95a2\u6570\u306e\u9055\u3044\u306b\u3088\u308bIFIE\u306e\u9055\u3044\u306f\u6700\u5927\u30672 kcal\/mol\u7a0b\u5ea6\u3001\u5e73\u5747\u30671kcal\/mol\u7a0b\u5ea6\u3067\u3042\u3063\u305f\u3002<\/p>\n<p><strong>\u88681.\u3000FMO-MP2\/6-31G\u53ca\u3073FMO-MP2\/6-31G*\u306b\u3088\u308a\u8a08\u7b97\u3057\u305fIFIE\uff08kcal\/mol\uff09<\/strong><\/p>\n<p align=\"left\">(a) AT\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308bDA6\u3068\u5468\u56f2\u306e\u5869\u57fa\u306eIFIE\uff08kcal\/mol\uff09<\/p>\n<p align=\"left\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Table2-1%28a%29_DNA-IFIE.png\" style=\"width: 317px; height: 101px\" \/><\/p>\n<p align=\"left\">(b) CG\u5869\u57fa\u5bfe\u306b\u304a\u3051\u308bDG4\u3068\u5468\u56f2\u306e\u5869\u57fa\u306eIFIE\uff08kcal\/mol\uff09<\/p>\n<p align=\"left\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Table2-1%28b%29_DNA-IFIE.png\" style=\"width: 317px; height: 102px\" \/><\/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-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\u3002\u56f31\u306bDNA2\u5869\u57fa\u5bfe\uff08AT\u5869\u57fa\u5bfe\u3001C [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=193\">\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\/193"}],"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=193"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/193\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=193"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=193"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=193"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}