{"created":"2021-03-01T06:17:37.769131+00:00","id":10779,"links":{},"metadata":{"_buckets":{"deposit":"70011a16-c744-4f40-91c6-524031c1de15"},"_deposit":{"id":"10779","owners":[],"pid":{"revision_id":0,"type":"depid","value":"10779"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00010779","sets":["336:695:696"]},"author_link":["32371","32372"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2009-06-04","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"21","bibliographicPageEnd":"214105","bibliographicPageStart":"214105","bibliographicVolumeNumber":"130","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":"We give general formulations of the multidimensional multicanonical algorithm, simulated tempering, and replica-exchange method.We generalize the original potential energy function E0 by adding any physical quantity V of interest as a new energy term. These multidimensional generalized-ensemble algorithms then perform a random walk not only in E0 space but also in V space. Among the three algorithms, the replica-exchange method is the easiest to perform because the weight factor is just a product of regular Boltzmann-like factors, while the weight factors for the multicanonical algorithm and simulated tempering are not a priori known. We give a simple procedure for obtaining the weight factors for these two latter algorithms, which uses a short replica-exchange simulation and the multiple-histogram reweighting techniques. As an example of applications of these algorithms, we have performed a two-dimensional replica-exchange simulation and a two-dimensional simulated-tempering simulation using an  -helical peptide system. From these simulations, we study the helix-coil transitions of the peptide in gas phase and in aqueous solution. © 2009 American Institute of Physics.","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/2237/12622"},{"subitem_identifier_type":"DOI","subitem_identifier_uri":"http://dx.doi.org/10.1063/1.3127783"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Institite 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/10.1063/1.3127783","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright (2009) 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":"Mitsutake, Ayori","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"32371","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Okamoto, Yuko","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"32372","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":"2018-02-20"}],"displaytype":"detail","filename":"JChemPhys_130_214105.pdf","filesize":[{"value":"1.5 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"JChemPhys_130_214105.pdf","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/10779/files/JChemPhys_130_214105.pdf"},"version_id":"e377db9d-078e-4789-a16b-5aab3bb16126"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"molecular electronic states","subitem_subject_scheme":"Other"},{"subitem_subject":"organic compounds","subitem_subject_scheme":"Other"},{"subitem_subject":"potential energy functions","subitem_subject_scheme":"Other"}]},"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":"Multidimensional generalized-ensemble algorithms for complex systems","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Multidimensional generalized-ensemble algorithms for complex systems","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2010-01-20"},"publish_date":"2010-01-20","publish_status":"0","recid":"10779","relation_version_is_last":true,"title":["Multidimensional generalized-ensemble algorithms for complex systems"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T03:56:39.173960+00:00"}