{"created":"2023-05-15T14:37:13.831566+00:00","id":47998,"links":{},"metadata":{"_buckets":{"deposit":"cd8303cb-080b-441c-8ae6-5200f52fd32a"},"_deposit":{"created_by":1,"id":"47998","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"47998"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00047998","sets":["1"]},"author_link":["481839","481841","481840"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2016-08","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"7","bibliographicPageEnd":"074116-16","bibliographicPageStart":"074116-1","bibliographicVolumeNumber":"145","bibliographic_titles":[{"bibliographic_title":"J. Phys. Chem."}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Comparing two trajectories from molecular simulations conducted under　different conditions is not a trivial task. In this study, we apply a method called LDA-ITER to compare two molecular simulation results by finding the appropriate projection vectors. Because LDA-ITER attempts to determine a projection such that the projections of the two trajectories do not overlap, the comparison does not suffer from a strong anisotropy, which is an issue in protein dynamics. LDA-ITER is applied to two test cases: the T4 lysozyme protein simulation with or without a point mutation and the allosteric protein PDZ2 domain of hPTP1E with or without a ligand. The projection determined by the method agrees with the experimental data and previous simulations. The proposed procedure, which complements existing methods, is a versatile analytical method that is specialized to find the difference between two trajectories.","subitem_description_type":"Abstract"}]},"item_8_publisher_8":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"American Chemical Society"}]},"item_8_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1063/1.4961227","subitem_relation_type_select":"DOI"}}]},"item_8_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0021-9606","subitem_source_identifier_type":"ISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"metadata only access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_14cb"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"櫻庭, 俊"}],"nameIdentifiers":[{"nameIdentifier":"481839","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"河野, 秀俊"}],"nameIdentifiers":[{"nameIdentifier":"481840","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"河野 秀俊","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"481841","nameIdentifierScheme":"WEKO"}]}]},"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":"Spotting the difference in molecular dynamics simulations of biomolecules ","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Spotting the difference in molecular dynamics simulations of biomolecules "}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-06-05"},"publish_date":"2017-06-05","publish_status":"0","recid":"47998","relation_version_is_last":true,"title":["Spotting the difference in molecular dynamics simulations of biomolecules "],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T23:33:11.177617+00:00"}