{"created":"2023-05-15T14:58:17.082444+00:00","id":79062,"links":{},"metadata":{"_buckets":{"deposit":"8eb2ca5a-b50c-4570-990e-f7d2e8c49130"},"_deposit":{"created_by":1,"id":"79062","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"79062"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00079062","sets":["10:28"]},"author_link":["843797","843798"],"item_10005_date_7":{"attribute_name":"発表年月日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2020-02-16","subitem_date_issued_type":"Issued"}]},"item_10005_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The free-energy difference of two physicochemical states is an essential value describing the stability of the molecules. In the context of protein engineering, the free-energy changes upon mutations can answer whether the protein is stabilized or destabilized upon mutations.Developments in molecular dynamics simulation, combined with the growth of the computational power in the recent computer hardware,provides us a way to predict the free-energy difference of proteins upon mutations at a cost of moderate computational requirements.We reimplemented a state-of-the-art free-energy estimation method for protein mutations, FEP/REST (free energy perturbation /replica exchange with solute tempering) and its improvements on a molecular dynamics software GROMACS. We evaluated its prediction capability by comparing it with experimental measurements. Accuracies, parameter choices and extensions will be discussed.","subitem_description_type":"Abstract"}]},"item_10005_description_6":{"attribute_name":"会議概要（会議名, 開催地, 会期, 主催者等）","attribute_value_mlt":[{"subitem_description":"2020 Biophysical Society Annual Meeting","subitem_description_type":"Other"}]},"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":"Sakuraba, Shun"}],"nameIdentifiers":[{"nameIdentifier":"843797","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Sakuraba, Shun","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"843798","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":"conference object","resourceuri":"http://purl.org/coar/resource_type/c_c94f"}]},"item_title":"A COMPUTATIONAL STUDY OF FREE-ENERGY CHANGES UPON PROTEIN MUTATIONS","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"A COMPUTATIONAL STUDY OF FREE-ENERGY CHANGES UPON PROTEIN MUTATIONS"}]},"item_type_id":"10005","owner":"1","path":["28"],"pubdate":{"attribute_name":"公開日","attribute_value":"2020-02-26"},"publish_date":"2020-02-26","publish_status":"0","recid":"79062","relation_version_is_last":true,"title":["A COMPUTATIONAL STUDY OF FREE-ENERGY CHANGES UPON PROTEIN MUTATIONS"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T22:40:00.966979+00:00"}