{"id":195,"date":"2013-04-09T15:45:01","date_gmt":"2013-04-09T21:45:01","guid":{"rendered":""},"modified":"2013-04-09T16:30:27","modified_gmt":"2013-04-09T07:30:27","slug":"\u5c0f\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8ceatrpcage\u306b\u304a\u3051\u308bifie\u89e3\u6790","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=195","title":{"rendered":"\u5c0f\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8ceaTrpCage\u306b\u304a\u3051\u308bIFIE\u89e3\u6790"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u5c0f\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8ceaTrpCage\uff08\u56f31\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\u306b\u3064\u3044\u3066\u6bd4\u8f03\u3057\u305f\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig4-1_TrpCage.png\" style=\"width: 300px; height: 273px\" \/><\/p>\n<p class=\"rtecenter\">\u56f31. <strong>TrpCage<\/strong><strong>\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>TrpCage<\/p>\n<p>\u539f\u5b50\u6570304\u3001\u6b8b\u57fa\u657020\u3001\u30d5\u30e9\u30b0\u30e1\u30f3\u30c8\u657020<\/p>\n<p>&nbsp;FMO2-MP2\/6-31G, 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>TrpCage\u306f\u4eba\u5de5\u306e\u5c0f\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8cea\u3067\u3042\u308a\u3001TRP6\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178\u3068\u306e\u76f8\u4e92\u4f5c\u7528\u304c\u7acb\u4f53\u69cb\u9020\u306e\u5f62\u6210\u306b\u91cd\u8981\u306a\u5f79\u5272\u3092\u6301\u3063\u3066\u3044\u308b\u3002\u3053\u3053\u3067\u306f\u3001TRP6\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178TRY3\u3001LEU7\u3001GLY11\u3001PRO12\u3001PRO18\u3001PRO19\u3068\u306eIFIE\u306b\u3064\u3044\u3066\u89e3\u6790\u3057\u305f\u3002<\/p>\n<p>\u4ee5\u4e0b\u306e\u8868\u306b\u57fa\u5e95\u95a2\u65706-31G\u53ca\u30736-31G*\u306e\u305d\u308c\u305e\u308c\u3092\u7528\u3044\u3066\u8a08\u7b97\u3057\u305fTRP6\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178\u306eIFIE\u3092\u793a\u3059\u3002\u3053\u306e\u8868\u304b\u3089\u3001IFIE\u306b\u95a2\u3057\u3066\u306f\u57fa\u5e95\u95a2\u6570\u304c\u7570\u306a\u3063\u3066\u3082\u6700\u5927\u30671.90 kcal\/mol\u7a0b\u5ea6\u3001\u5e73\u5747\u30670.47 kcal\/mol\u7a0b\u5ea6\u306e\u8aa4\u5dee\u306e\u7bc4\u56f2\u306b\u53ce\u307e\u3063\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308b\u3002<\/p>\n<p><strong>\u88681. FMO-MP2\/6-31G<\/strong><strong>\u53ca\u3073FMO-MP2\/6-31G*<\/strong><strong>\u306b\u3088\u308a\u8a08\u7b97\u3057\u305f<br \/>\n\tTrpCage<\/strong><strong>\u306b\u304a\u3051\u308bTRP6<\/strong><strong>\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178\u306eIFIE<\/strong><strong>\uff08kcal\/mol<\/strong><strong>\uff09<\/strong><\/p>\n<p><img alt=\"\" src=\"\/kdb\/old\/u5\/Table4-1_Trp6-IFIE.png\" style=\"width: 317px; height: 381px\" \/><\/p>\n<p>\u3053\u306e\u8aa4\u5dee\u306f\u5fc5\u305a\u3057\u3082\u7121\u8996\u3067\u304d\u308b\u3082\u306e\u3067\u306f\u306a\u3044\u304c\u3001\u3053\u308c\u3089\u306eIFIE\u306e\u5927\u5c0f\u306e\u5927\u304d\u3055\u306f\u3001\u4e0b\u56f3\u306b\u793a\u3059\u3088\u3046\u306b\u5b9a\u6027\u7684\u306b\u306f\u540c\u3058\u3067\u3042\u308b\u3068\u8a00\u3048\u308b\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/old\/u5\/Fig4-2_Trp6-IFIE.png\" style=\"width: 482px; height: 293px\" \/><\/p>\n<p class=\"rtecenter\"><strong>\u56f32. FMO-MP2\/6-31G<\/strong><strong>\u53ca\u3073FMO-MP2\/6-31G*<\/strong><strong>\u306b\u3088\u308a\u8a08\u7b97\u3057\u305f<br \/>\n\tTrpCage<\/strong><strong>\u306b\u304a\u3051\u308bTRP6<\/strong><strong>\u3068\u5468\u56f2\u306e\u30a2\u30df\u30ce\u9178\u306eIFIE<\/strong><strong>\uff08kcal\/mol<\/strong><strong>\uff09<\/strong><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u5c0f\u898f\u6a21\u30bf\u30f3\u30d1\u30af\u8ceaTrpCage\uff08\u56f31\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\u306b\u3064\u3044\u3066\u6bd4\u8f03\u3057\u305f\u3002 \u56f31. TrpCage\u306e\u69cb\u9020 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=195\">\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\/195"}],"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=195"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/195\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=195"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=195"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=195"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}