{"created":"2021-03-01T06:38:20.767492+00:00","id":30075,"links":{},"metadata":{"_buckets":{"deposit":"e91b9e6e-295f-4b94-af73-24c06cffa089"},"_deposit":{"id":"30075","owners":[],"pid":{"revision_id":0,"type":"depid","value":"30075"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00030075","sets":["336:695:696"]},"author_link":["99199","99200","99201","99202"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-01-16","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"2","bibliographicPageEnd":"403","bibliographicPageStart":"389","bibliographicVolumeNumber":"124","bibliographic_titles":[{"bibliographic_title":"The Journal of Physical Chemistry B","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The excitonic couplings among 54 bacteriochlorophylls-g (BChl)-g, 4 BChl-g′, and 2 Chl-aF pigments were calculated in the type-I homodimeric reaction center (RC) of Heliobacterium modesticaldum (hRC) and compared with those in the photosystem I (PSI) type-I heterodimeric RC. The advanced combination of transition charge of electrostatic potential (TrESP) with the Poisson equation (Poisson–TrESP), applied for the first time to the excitonic coupling calculation, gave a reliable model in contrast to a model calculated by simple standard dipole–dipole interaction approximation that was qualitatively valid for hRC but not for PSI. The simplest method for the calculation of the long-range contribution to the excitonic coupling on RCs is shown to be the TrESP method, which considers a distance- and orientation-independent local-field/screening correction factor. The excitonic couplings of the special pairs, P800 in hRC and P700 in PSI, are also calculated by the fragment excitation difference scheme at the configuration-interaction singles (CIS) level, which considers the charge-transfer characteristics of the relevant excitonic states. The calculation realized that the reported parameter values for P800 and P700 were better than the Poisson–TrESP calculation. Virtual exchanges between Chl-a and BChl-g on hRC and PSI indicated that the difference between hRC and PSI arises from the different electronic structures of Chl-a and BChl-g pigments themselves and the different arrangements on hRC and PSI. The contributions of excitonic couplings to the functional properties and evolutionary modifications of hRC and PSI are also discussed.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_description_5":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"ファイル公開：2021-01-16","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"ACS Publications","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/10.1021/acs.jpcb.9b11290","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"“This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-hHIFpygPuR48u33ghvmC].”","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"1520-6106","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"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":"Kitoh-Nishioka, Hirotaka","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"99199","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Shigeta, Yasuteru","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"99200","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Itoh, Shigeru","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"99201","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Kimura, Akihiro","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"99202","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":"2021-01-16"}],"displaytype":"detail","filename":"HbRC_ms14.pdf","filesize":[{"value":"7.7 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"HbRC_ms14","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/30075/files/HbRC_ms14.pdf"},"version_id":"e25d9fc5-6a6d-4f37-99ae-de13df4a05a6"}]},"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":"Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2020-05-27"},"publish_date":"2020-05-27","publish_status":"0","recid":"30075","relation_version_is_last":true,"title":["Excitonic Coupling on a Heliobacterial Symmetrical Type-I Reaction Center: Comparison with Photosystem I"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:23:14.670953+00:00"}