{"created":"2021-03-01T06:30:43.411872+00:00","id":22916,"links":{},"metadata":{"_buckets":{"deposit":"c080a6e7-d90d-4951-9933-1059316e3e71"},"_deposit":{"id":"22916","owners":[],"pid":{"revision_id":0,"type":"depid","value":"22916"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00022916","sets":["336:695:696"]},"author_link":["67464","67465","67466","67467"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2016-08-05","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"21","bibliographicPageEnd":"2028","bibliographicPageStart":"2017","bibliographicVolumeNumber":"37","bibliographic_titles":[{"bibliographic_title":"Journal of Computational Chemistry","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Simulated tempering (ST) is a generalized-ensemble algorithm that employs trajectories exploring a range of temperatures to effectively sample rugged energy landscapes. When implemented using the molecular dynamics method, ST can require the use of short time steps for ensuring the stability of trajectories at high temperatures. To address this shortcoming, a mass-scaling ST (MSST) method is presented in which the particle mass is scaled in proportion to the temperature. Mass scaling in the MSST method leads to velocity distributions that are independent of temperature and eliminates the need for velocity scaling after the accepted temperature updates that are required in conventional ST simulations. The homogeneity in time scales with changing temperature improves the stability of simulations and allows for the use of longer time steps at high temperatures. As a result, the MSST is found to be more efficient than the standard ST method, particularly for cases in which a large temperature range is employed.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_identifier_60":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"DOI","subitem_identifier_uri":"http://doi.org/10.1002/jcc.24430"},{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2237/25096"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Wiley","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/10.1002/jcc.24430","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"This is the peer reviewed version of the following article: [Journal of Computational Chemistry. v.37, n.21, 2016, p.2017-2028], which has been published in final form at [http://doi.org/10.1002/anie.201601958]. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_10_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1096-987X","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"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":"Nagai, Tetsuro","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"67464","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Pantelopulos, George A.","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"67465","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Takahashi, Takuya","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"67466","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Straub, John E.","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"67467","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":"2017-08-05"}],"displaytype":"detail","filename":"MSSTtoJCC_Authors-final-version.pdf","filesize":[{"value":"874.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"MSSTtoJCC_Authors-final-version.pdf ファイル公開：2017/08/05","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/22916/files/MSSTtoJCC_Authors-final-version.pdf"},"version_id":"010cdcc7-e479-4cb4-bc03-08a7f07fe4db"}]},"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":"On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2016-11-24"},"publish_date":"2016-11-24","publish_status":"0","recid":"22916","relation_version_is_last":true,"title":["On the use of mass scaling for stable and efficient simulated tempering with molecular dynamics"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:12:34.339487+00:00"}