{"created":"2021-03-01T06:13:44.939375+00:00","id":7105,"links":{},"metadata":{"_buckets":{"deposit":"33e4f139-e8a3-4fa0-9f45-2b02d3d822fb"},"_deposit":{"id":"7105","owners":[],"pid":{"revision_id":0,"type":"depid","value":"7105"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00007105","sets":["336:695:696"]},"author_link":["19210","19211"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2006-03-14","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"10","bibliographicPageEnd":"104103","bibliographicPageStart":"104103","bibliographicVolumeNumber":"124","bibliographic_titles":[{"bibliographic_title":"THE JOURNAL OF CHEMICAL PHYSICS","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The multioverlap molecular dynamics method gives a flat probability distribution in the multidimensional dihedral-angle-distance space, where the dihedral-angle distance of a configuration with respect to a reference state gives a measure for structural similarity. Hence, this method realizes a random walk among specific configurations in the multidimensional dihedral-angle-distance space at a constant temperature and explores widely in the configurational space. We applied the multioverlap molecular dynamics method to a pentapeptide, Met-enkephalin, in gas phase as a test system. Comparing the results of this method with those of the conventional canonical and multicanonical algorithms, we demonstrate its effectiveness. Furthermore, from the detailed free-energy landscape obtained from the results of the multioverlap molecular dynamics simulation, we obtain the transition state between two specific reference configurations of Met-enkephalin. We also deduce the transition pathway between the two specific reference configurations.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_identifier_60":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2237/8779"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Institute of Physics","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/10.1063/1.2171189","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.","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_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"PISSN"}]},"item_10_text_14":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_text_value":"application/pdf"}]},"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":"Itoh, Satoru G.","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"19210","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Okamoto, Yuko","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"19211","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":"2018-02-19"}],"displaytype":"detail","filename":"JourChemPhys_124-104103.pdf","filesize":[{"value":"978.0 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"JourChemPhys_124-104103.pdf","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/7105/files/JourChemPhys_124-104103.pdf"},"version_id":"ad8c59d4-23a3-4947-9ca9-deb5523a2f57"}]},"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":"Theoretical studies of transition states by the multioverlap molecular dynamics methods","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Theoretical studies of transition states by the multioverlap molecular dynamics methods","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2007-09-25"},"publish_date":"2007-09-25","publish_status":"0","recid":"7105","relation_version_is_last":true,"title":["Theoretical studies of transition states by the multioverlap molecular dynamics methods"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:44:52.321597+00:00"}