ログイン
言語:

WEKO3

  • トップ
  • ランキング
To
lat lon distance
To

Field does not validate



インデックスリンク

インデックスツリー

メールアドレスを入力してください。

WEKO

One fine body…

WEKO

One fine body…

アイテム

{"_buckets": {"deposit": "07b9be68-4ef6-48e5-9eba-9afd22516157"}, "_deposit": {"id": "26950", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "26950"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:00026950", "sets": ["696"]}, "author_link": ["88300", "88301"], "item_10_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2013-02", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "2", "bibliographicPageStart": "023301", "bibliographicVolumeNumber": "87", "bibliographic_titles": [{"bibliographic_title": "Physical Review E", "bibliographic_titleLang": "en"}]}]}, "item_10_description_4": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "A simulated tempering method, which is referred to as simulated-tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated tempering were performed to study the intramolecular proton transfer reaction of malonaldehyde in an aqueous solution. Conformational sampling in reaction coordinate space can be easily enhanced with this method, and the free energy along a reaction coordinate can be calculated accurately. Moreover, the simulated-tempering umbrella sampling provides trajectory data more efficiently than the conventional umbrella sampling method.", "subitem_description_language": "en", "subitem_description_type": "Abstract"}]}, "item_10_publisher_32": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "American Physical Society", "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/10.1103/PhysRevE.87.023301", "subitem_relation_type_select": "DOI"}}]}, "item_10_rights_12": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "© 2013 American Physical Society", "subitem_rights_language": "en"}]}, "item_10_select_15": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_select_item": "publisher"}]}, "item_10_source_id_61": {"attribute_name": "ISSN(print)", "attribute_value_mlt": [{"subitem_source_identifier": "2470-0045", "subitem_source_identifier_type": "PISSN"}]}, "item_10_source_id_62": {"attribute_name": "ISSN(Online)", "attribute_value_mlt": [{"subitem_source_identifier": "2470-0053", "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_970fb48d4fbd8a85", "subitem_version_type": "VoR"}]}, "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": "Mori, Yoshiharu", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "88300", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Okamoto, Yuko", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "88301", "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": "2018-12-26"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "PhysRevE_87_023301.pdf", "filesize": [{"value": "248.1 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 248100.0, "url": {"label": "PhysRevE_87_023301", "objectType": "fulltext", "url": "https://nagoya.repo.nii.ac.jp/record/26950/files/PhysRevE_87_023301.pdf"}, "version_id": "6b0c270f-1195-412a-939f-efad504d36ff"}]}, "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": "Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations", "subitem_title_language": "en"}]}, "item_type_id": "10", "owner": "1", "path": ["696"], "permalink_uri": "http://hdl.handle.net/2237/00029153", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2018-12-26"}, "publish_date": "2018-12-26", "publish_status": "0", "recid": "26950", "relation": {}, "relation_version_is_last": true, "title": ["Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations"], "weko_shared_id": -1}
  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations

http://hdl.handle.net/2237/00029153
http://hdl.handle.net/2237/00029153
3418917a-304d-4c98-8af6-111934c3e295
名前 / ファイル ライセンス アクション
PhysRevE_87_023301.pdf PhysRevE_87_023301 (248.1 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-26
タイトル
タイトル Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations
言語 en
著者 Mori, Yoshiharu

× Mori, Yoshiharu

WEKO 88300

en Mori, Yoshiharu

Search repository
Okamoto, Yuko

× Okamoto, Yuko

WEKO 88301

en Okamoto, Yuko

Search repository
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 © 2013 American Physical Society
抄録
内容記述 A simulated tempering method, which is referred to as simulated-tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated tempering were performed to study the intramolecular proton transfer reaction of malonaldehyde in an aqueous solution. Conformational sampling in reaction coordinate space can be easily enhanced with this method, and the free energy along a reaction coordinate can be calculated accurately. Moreover, the simulated-tempering umbrella sampling provides trajectory data more efficiently than the conventional umbrella sampling method.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 American Physical Society
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1103/PhysRevE.87.023301
ISSN(print)
収録物識別子タイプ PISSN
収録物識別子 2470-0045
ISSN(Online)
収録物識別子タイプ EISSN
収録物識別子 2470-0053
書誌情報 en : Physical Review E

巻 87, 号 2, p. 023301, 発行日 2013-02
著者版フラグ
値 publisher
戻る
0
views
See details
Views

Versions

Ver.1 2021-03-01 10:48:09.630141
Show All versions

Share

Mendeley Twitter Facebook Print Addthis

Cite as

エクスポート

OAI-PMH
  • OAI-PMH JPCOAR
  • OAI-PMH DublinCore
  • OAI-PMH DDI
Other Formats
  • JSON
  • BIBTEX

Confirm


Powered by WEKO3


Powered by WEKO3