{"created":"2021-03-01T06:34:20.089647+00:00","id":26407,"links":{},"metadata":{"_buckets":{"deposit":"4ee0386b-fc9e-4191-bce2-dc5578bce8b7"},"_deposit":{"id":"26407","owners":[],"pid":{"revision_id":0,"type":"depid","value":"26407"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00026407","sets":["336:695:696"]},"author_link":["86777","86778","86779","86780"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2018-07-12","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"27","bibliographicPageEnd":"6921","bibliographicPageStart":"6912","bibliographicVolumeNumber":"122","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 photoinduced electron transfer (ET) reaction of cyclobutane pyrimidine dimer (CPD) photolyase plays an essential role in its DNA repair reaction, and the molecular mechanism of the ET reaction has attracted a large number of experimental and theoretical studies. We investigated the quantum mechanical nature of their ET reactions, characterized by multiple ET pathways of the CPD photolyase derived from Anacystis nidulans. Using the generalized Mulliken–Hush (GMH) method and the bridge green function (GF) methods, we estimated the electronic coupling matrix element, TDA, to be 36 ± 30 cm^–1 from the donor (FADH^–) to the acceptor (CPD). The estimated ET time was 386 ps, in good agreement with the experimental value (250 ps) in the literature. Furthermore, we performed the molecular dynamics (MD) simulations and ab initio molecular orbital (MO) calculations, and explored the electron tunneling pathway. We examined 20 different structures during the MD trajectory and quantitatively evaluated the electron tunneling currents for each of them. As a result, we demonstrated that the ET route via Asn349 was the dominant pathway among the five major routes via (Adenine/Asn349), (Adenine/Glu283), (Adenine/Glu283/Asn349/Met353), (Met353/Asn349), and (Asn349), indicating that Asn349 is an essential amino acid residue in the ET reaction.","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：2019-07-12","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.8b04333","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-tYX55jjeUe7YJRiwmcAV].”","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_10_source_id_62":{"attribute_name":"ISSN（Online）","attribute_value_mlt":[{"subitem_source_identifier":"1520-5207","subitem_source_identifier_type":"EISSN"}]},"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":"Sato, Ryuma","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"86777","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Kitoh-Nishioka, Hirotaka","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"86778","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Ando, Koji","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"86779","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Yamato, Takahisa","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"86780","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":"2019-07-12"}],"displaytype":"detail","filename":"Manuscript_2018_6_10_v2.pdf","filesize":[{"value":"17.9 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"Manuscript_2018_6_10_v2","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/26407/files/Manuscript_2018_6_10_v2.pdf"},"version_id":"626d9d02-1a11-4da3-86bb-612df817d7e6"}]},"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":"Electron Transfer Pathways of Cyclobutane Pyrimidine Dimer Photolyase Revisited","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Electron Transfer Pathways of Cyclobutane Pyrimidine Dimer Photolyase Revisited","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2018-10-10"},"publish_date":"2018-10-10","publish_status":"0","recid":"26407","relation_version_is_last":true,"title":["Electron Transfer Pathways of Cyclobutane Pyrimidine Dimer Photolyase Revisited"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:17:00.531396+00:00"}