{"_buckets": {"deposit": "799aa1ac-101a-4ba9-9290-38b2fec3568f"}, "_deposit": {"id": "12278", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "12278"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:00012278", "sets": ["696"]}, "author_link": ["38767", "38768", "38769"], "item_10_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2010-04", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "13", "bibliographicPageEnd": "134105", "bibliographicPageStart": "134105", "bibliographicVolumeNumber": "132", "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 present a new type of the Hamiltonian replica-exchange method, where the van der Waals radius parameter and not the temperature is exchanged. By decreasing the van der Waals radii, which control spatial sizes of atoms, this Hamiltonian replica-exchange method overcomes the steric restrictions and energy barriers. Furthermore, the simulation based on this method escapes from the local-minimum free-energy states and realizes effective sampling in the conformational space. We applied this method to an alanine dipeptide in aqueous solution and showed the effectiveness of the method by comparing the results with those obtained from the conventional canonical and replica-exchange methods.", "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/2237/14158"}, {"subitem_identifier_type": "DOI", "subitem_identifier_uri": "http://dx.doi.org/10.1063/1.3372767"}]}, "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/10.1063/1.3372767", "subitem_relation_type_select": "DOI"}}]}, "item_10_rights_12": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "Copyright (2010) American Institute of Physics. 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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": "38767", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Okumura, Hisashi", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38768", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Okamoto, Yuko", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38769", "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": "THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_13_134105.pdf", "filesize": [{"value": "7.0 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 7000000.0, "url": {"label": "THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_13_134105.pdf", "objectType": "fulltext", "url": "https://nagoya.repo.nii.ac.jp/record/12278/files/THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_13_134105.pdf"}, "version_id": "e09bde3b-0609-4340-9acd-0d6a2b878844"}]}, "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": "Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules", "subitem_title_language": "en"}]}, "item_type_id": "10", "owner": "1", "path": ["696"], "permalink_uri": "http://hdl.handle.net/2237/14158", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2010-09-16"}, "publish_date": "2010-09-16", "publish_status": "0", "recid": "12278", "relation": {}, "relation_version_is_last": true, "title": ["Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules"], "weko_shared_id": -1}