{"created":"2023-05-15T14:57:20.784832+00:00","id":77822,"links":{},"metadata":{"_buckets":{"deposit":"c14df46f-9483-4926-852b-1145af2b7469"},"_deposit":{"created_by":1,"id":"77822","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"77822"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00077822","sets":["10:28"]},"author_link":["820789","820787","820785","820786","820788"],"item_10005_date_7":{"attribute_name":"発表年月日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2019-12-04","subitem_date_issued_type":"Issued"}]},"item_10005_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"How enzymes accelerate the electron transfer? We studied the photosystem II (PSII), a key enzyme in the photosynthesis to generate molecular oxygen, to elucidate the role of enzymatic environments. The energetics of the enzymatic reactions was studied with QM/MM simulations of the manganese cluster (CaMn4O5) in the PSII. A B3LYP level calculation coupled with the free energy estimation using the energy representation method revealed that the Mn cluster reduces the vertical oxidation free energy by 64.8 kcal/mol. A decomposition analysis of the free energy revealed that the enzymatic complex (proteins, ligands, lipids and ions) lowers the oxidation free energy, whereas the solvent water makes a net positive free energy contribution to the overall oxidation free energy.\n","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":"3rd QST International Symposium","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":"Takahashi, Hideaki"}],"nameIdentifiers":[{"nameIdentifier":"820785","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Suzuoka, Daiki"}],"nameIdentifiers":[{"nameIdentifier":"820786","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Sakuraba, Shun"}],"nameIdentifiers":[{"nameIdentifier":"820787","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Morita, Akihiro"}],"nameIdentifiers":[{"nameIdentifier":"820788","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Sakuraba, Shun","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"820789","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":"Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster"}]},"item_type_id":"10005","owner":"1","path":["28"],"pubdate":{"attribute_name":"公開日","attribute_value":"2019-11-11"},"publish_date":"2019-11-11","publish_status":"0","recid":"77822","relation_version_is_last":true,"title":["Role of the Photosystem II as an Environment in the Oxidation Free Energy of the Mn Cluster"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T23:17:59.172325+00:00"}