{"created":"2023-07-27T06:27:42.610362+00:00","id":11974,"links":{},"metadata":{"_buckets":{"deposit":"4a3bcddc-1a33-4eb6-9861-03682c49e289"},"_deposit":{"created_by":3,"id":"11974","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"11974"},"status":"published"},"_oai":{"id":"oai:kanazawa-u.repo.nii.ac.jp:00011974","sets":["934:1052:1054:1055"]},"author_link":["9908","524","18804","2594","18802","18803","2595"],"item_9_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2015-05-31","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"111","bibliographicPageStart":"100","bibliographicVolumeNumber":"6","bibliographic_titles":[{"bibliographic_title":"Recent development in computational science"}]}]},"item_9_creator_33":{"attribute_name":"著者別表示","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{}],"nameIdentifiers":[{},{},{}]},{"creatorNames":[{}],"nameIdentifiers":[{},{}]}]},"item_9_description_21":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Solvation free energy has valuable role as represents the desolvation cost of a molecu-lar binding interaction, which is very important in a variety of chemical and biological processes. Therefore, many computational methods have been explored to predict this value. In this study, we attempted to find the correlation between experimental and calculated value of solvation free energy of proteins, containing organic molecules, by using quantitative structure property relation-ship (QSPR) model. To obtained a comparable value of solvation free energy which will be used as reference in QSPR model, we adopted energy representation (ER) method. And as this method works through molecular dynamic (MD) simulation, we then performed the MD simulation prior to the calculation by ER method. The results showed that the predicted solvation free energies were quite close to calculated values by ER method. We also found that the values of solvation free energy, both in MD simulation and ER method, were well correlated to solvent accessible surface area of hydrophobic portion.","subitem_description_type":"Abstract"}]},"item_9_description_22":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan","subitem_description_type":"Other"}]},"item_9_identifier_registration":{"attribute_name":"ID登録","attribute_value_mlt":[{"subitem_identifier_reg_text":"10.24517/00011961","subitem_identifier_reg_type":"JaLC"}]},"item_9_publisher_17":{"attribute_name":"公開者","attribute_value_mlt":[{"subitem_publisher":"Kanazawa e-Publishing"}]},"item_9_rights_23":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Organizing Committee of ISCS 2015"}]},"item_9_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2223-0785","subitem_source_identifier_type":"ISSN"}]},"item_9_version_type_25":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2017-10-03"}],"displaytype":"detail","filename":"ISCS2015Proceedings-100-111.pdf","filesize":[{"value":"606.0 kB"}],"format":"application/pdf","licensetype":"license_11","mimetype":"application/pdf","url":{"label":"ISCS2015Proceedings-100-111.pdf","url":"https://kanazawa-u.repo.nii.ac.jp/record/11974/files/ISCS2015Proceedings-100-111.pdf"},"version_id":"f2c90c9c-57de-49e5-9ffc-d0ac0dd4d75d"}]},"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":"research report","resourceuri":"http://purl.org/coar/resource_type/c_18ws"}]},"item_title":"Prediction of Solvation Free Energy of Proteins: Molecular Dynamics Simulation and QSPR Model Approach","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Prediction of Solvation Free Energy of Proteins: Molecular Dynamics Simulation and QSPR Model Approach"}]},"item_type_id":"9","owner":"3","path":["1055"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-10-03"},"publish_date":"2017-10-03","publish_status":"0","recid":"11974","relation_version_is_last":true,"title":["Prediction of Solvation Free Energy of Proteins: Molecular Dynamics Simulation and QSPR Model Approach"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-07-27T10:59:21.906174+00:00"}