{"created":"2023-06-20T16:34:22.346276+00:00","id":3550,"links":{},"metadata":{"_buckets":{"deposit":"09de5145-9d20-4f6e-bc91-4f033a140c52"},"_deposit":{"created_by":3,"id":"3550","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"3550"},"status":"published"},"_oai":{"id":"oai:kindai.repo.nii.ac.jp:00003550","sets":["14:2667:2675:2679:2683","21:2669:2677:2681:2684"]},"author_link":["4234","4235"],"item_8_alternative_title_3":{"attribute_name":"その他（別言語等）のタイトル","attribute_value_mlt":[{"subitem_alternative_title":"Development of a method to discover high affinity ligands using molecular dynamics simulation"}]},"item_8_biblio_info_21":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2012-01-01","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"5","bibliographicPageStart":"1","bibliographic_titles":[{"bibliographic_title":"科学研究費助成事業研究成果報告書 (2012. )"}]}]},"item_8_description_33":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"研究成果の概要（和文）： Free energy perturbation (FEP)法・Thermodynamic integration (TI)法を用い、既知リガンドの極微小な構造変化による高活性リガンドを探索する手法の検討を行なった。種々の条件検討を行ないながら本法をタンパク質－リガンド複合体系に適用した結果、Protein kinase CK2のリガンドの活性変化を精度よく再現することに成功した。また、合成可能な化合物の網羅的なアフィニティ予測により、既知リガンドの活性を上回る可能性のあるリガンドの候補を見出した。最適化された計算法は、再現性も良好であり、創薬の現場でも活用できるレベルのものであると考えられる。   研究成果の概要（英文）：The free energy perturbation (FEP)/Thermodynamic integration (TI) methods were applied to explore high affinity ligands with a small structural change to a known ligand. By changing various calculation conditions, affinity differences among protein kinase CK2 ligands could be reproduced with high accuracy. Possibly novel potent ligands for CK2 protein were discovered by exhaustive prediction of synthetic feasible ligands. The optimized calculation condition gives good reproducibility and this prediction method is useful in drug discovery.","subitem_description_type":"Abstract"}]},"item_8_description_36":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"機関番号:34419;   研究種目：基盤研究（C）;  研究期間：2010～2012;   課題番号：22590110;   研究分野：医歯薬学;   科研費の分科・細目：薬学・創薬化学","subitem_description_type":"Other"}]},"item_8_description_37":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"subitem_description":"Research Paper","subitem_description_type":"Other"}]},"item_8_description_41":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_8_publisher_14":{"attribute_name":"出版者 名前","attribute_value_mlt":[{"subitem_publisher":"近畿大学"}]},"item_8_relation_11":{"attribute_name":"著者 外部リンク","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"https://kaken.nii.ac.jp/d/r/10362576.ja.html"}]},{"subitem_relation_name":[{"subitem_relation_name_text":"https://kaken.nii.ac.jp/d/r/30132723.ja.html"}]}]},"item_8_text_10":{"attribute_name":"著者 役割","attribute_value_mlt":[{"subitem_text_value":"研究代表者"},{"subitem_text_value":"研究分担者"}]},"item_8_text_7":{"attribute_name":"著者(英)","attribute_value_mlt":[{"subitem_text_language":"en","subitem_text_value":"NAKANISHI, ISAO"},{"subitem_text_language":"en","subitem_text_value":"KITAURA, KAZUO"}]},"item_8_text_8":{"attribute_name":"著者 所属","attribute_value_mlt":[{"subitem_text_value":"近畿大学薬学部; 教授"},{"subitem_text_value":"神戸大学システム情報科学研究科; 特命教授"}]},"item_8_text_9":{"attribute_name":"著者所属(翻訳)","attribute_value_mlt":[{"subitem_text_value":"Kinki University"}]},"item_8_version_type_12":{"attribute_name":"版","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"仲西,  功"},{"creatorName":"ナカニシ, イサオ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{},{}]},{"creatorNames":[{"creatorName":"北浦,  和夫"},{"creatorName":"キタウラ, カズオ","creatorNameLang":"ja-Kana"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2016-02-17"}],"displaytype":"detail","filename":"KAKEN_22590110seika.pdf","filesize":[{"value":"303.3 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"KAKEN_22590110seika.pdf","url":"https://kindai.repo.nii.ac.jp/record/3550/files/KAKEN_22590110seika.pdf"},"version_id":"b0fe66a1-1efe-4859-afb1-1181601723c5"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"生物活性物質","subitem_subject_scheme":"Other"},{"subitem_subject":"計算化学","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"research report","resourceuri":"http://purl.org/coar/resource_type/c_18ws"}]},"item_title":"分子シミュレーションによる高活性リガンド探索法の開発","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"分子シミュレーションによる高活性リガンド探索法の開発"}]},"item_type_id":"8","owner":"3","path":["2683","2684"],"pubdate":{"attribute_name":"公開日","attribute_value":"2013-07-25"},"publish_date":"2013-07-25","publish_status":"0","recid":"3550","relation_version_is_last":true,"title":["分子シミュレーションによる高活性リガンド探索法の開発"],"weko_creator_id":"3","weko_shared_id":-1},"updated":"2023-06-21T01:31:53.073186+00:00"}