{"_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": ["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", "download_preview_message": "", "file_order": 0, "filename": "JChemPhys_130_214105.pdf", "filesize": [{"value": "1.5 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 1500000.0, "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"], "permalink_uri": "http://hdl.handle.net/2237/12622", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2010-01-20"}, "publish_date": "2010-01-20", "publish_status": "0", "recid": "10779", "relation": {}, "relation_version_is_last": true, "title": ["Multidimensional generalized-ensemble algorithms for complex systems"], "weko_shared_id": -1}