{"created":"2021-03-01T06:34:54.936457+00:00","id":26950,"links":{},"metadata":{"_buckets":{"deposit":"07b9be68-4ef6-48e5-9eba-9afd22516157"},"_deposit":{"id":"26950","owners":[],"pid":{"revision_id":0,"type":"depid","value":"26950"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00026950","sets":["336:695:696"]},"author_link":["88300","88301"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2013-02","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"2","bibliographicPageStart":"023301","bibliographicVolumeNumber":"87","bibliographic_titles":[{"bibliographic_title":"Physical Review E","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"A simulated tempering method, which is referred to as simulated-tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated tempering were performed to study the intramolecular proton transfer reaction of malonaldehyde in an aqueous solution. Conformational sampling in reaction coordinate space can be easily enhanced with this method, and the free energy along a reaction coordinate can be calculated accurately. Moreover, the simulated-tempering umbrella sampling provides trajectory data more efficiently than the conventional umbrella sampling method.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Physical Society","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1103/PhysRevE.87.023301","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"© 2013 American Physical Society","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"2470-0045","subitem_source_identifier_type":"PISSN"}]},"item_10_source_id_62":{"attribute_name":"ISSN（Online）","attribute_value_mlt":[{"subitem_source_identifier":"2470-0053","subitem_source_identifier_type":"EISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Mori, Yoshiharu","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"88300","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Okamoto, Yuko","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"88301","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2018-12-26"}],"displaytype":"detail","filename":"PhysRevE_87_023301.pdf","filesize":[{"value":"248.1 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"PhysRevE_87_023301","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/26950/files/PhysRevE_87_023301.pdf"},"version_id":"6b0c270f-1195-412a-939f-efad504d36ff"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2018-12-26"},"publish_date":"2018-12-26","publish_status":"0","recid":"26950","relation_version_is_last":true,"title":["Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:17:29.118970+00:00"}