{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360004233128924032.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/acs.jctc.8b00271"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00271"}},{"identifier":{"@type":"PMID","@value":"29741887"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio Potentials"}],"description":[{"notation":[{"@value":"We describe a method to locate stationary points in the free-energy hypersurface of complex molecular systems using high-level correlated ab initio potentials. In this work, we assume a combined QM/MM description of the system although generalization to full ab initio potentials or other theoretical schemes is straightforward. The free-energy gradient (FEG) is obtained as the mean force acting on relevant nuclei using a dual level strategy. First, a statistical simulation is carried out using an appropriate, low-level quantum mechanical force-field. Free-energy perturbation (FEP) theory is then used to obtain the free-energy derivatives for the target, high-level quantum mechanical force-field. We show that this composite FEG-FEP approach is able to reproduce the results of a standard free-energy minimization procedure with high accuracy, while simultaneously allowing for a drastic reduction of both computational and wall-clock time. The method has been applied to study the structure of the water molecule in liquid water at the QCISD/aug-cc-pVTZ level of theory, using the sampling from QM/MM molecular dynamics simulations at the B3LYP/6-311+G(d,p) level. The obtained values for the geometrical parameters and for the dipole moment of the water molecule are within the experimental error, and they also display an excellent agreement when compared to other theoretical estimations. The developed methodology represents therefore an important step toward the accurate determination of the mechanism, kinetics, and thermodynamic properties of processes in solution, in enzymes, and in other disordered chemical systems using state-of-the-art ab initio potentials."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380004233128924034","@type":"Researcher","foaf:name":[{"@value":"Carlos Bistafa"}],"jpcoar:affiliationName":[{"@value":"Department of Complex Systems Science, Graduate School of Informatics, Nagoya University, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1420282801182364672","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"00855702"},{"@type":"NRID","@value":"1000000855702"},{"@type":"NRID","@value":"9000414514275"},{"@type":"NRID","@value":"9000412099758"},{"@type":"NRID","@value":"9000350637672"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/KY_2jB0D.FUcx"}],"foaf:name":[{"@value":"Yukichi Kitamura"}],"jpcoar:affiliationName":[{"@value":"Department of Complex Systems Science, Graduate School of Informatics, Nagoya University, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233128924032","@type":"Researcher","foaf:name":[{"@value":"Marilia T. C. Martins-Costa"}],"jpcoar:affiliationName":[{"@value":"Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, Faculté des Sciences et Technologies, Université de Lorraine, CNRS, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex,France"}]},{"@id":"https://cir.nii.ac.jp/crid/1420845751151417984","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"50201679"},{"@type":"NRID","@value":"1000050201679"},{"@type":"NRID","@value":"9000414514276"},{"@type":"NRID","@value":"9000002358872"},{"@type":"NRID","@value":"9000412099759"},{"@type":"NRID","@value":"9000350637703"},{"@type":"NRID","@value":"9000415097993"},{"@type":"NRID","@value":"9000002743291"},{"@type":"NRID","@value":"9000256896571"},{"@type":"NRID","@value":"9000256483872"},{"@type":"NRID","@value":"9000401946420"},{"@type":"NRID","@value":"9000404110793"},{"@type":"NRID","@value":"9000018836753"},{"@type":"NRID","@value":"9000364773878"}],"foaf:name":[{"@value":"Masataka Nagaoka"}],"jpcoar:affiliationName":[{"@value":"Department of Complex Systems Science, Graduate School of Informatics, Nagoya University, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan"},{"@value":"ESICB, Kyoto University, Kyodai Katsura, Nishikyo-ku, Kyoto 6158520, Japan"},{"@value":"Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Honmachi, Kawaguchi 3320012, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233128924035","@type":"Researcher","foaf:name":[{"@value":"Manuel F. Ruiz-López"}],"jpcoar:affiliationName":[{"@value":"Laboratoire de Physique et Chimie Théoriques, UMR CNRS 7019, Faculté des Sciences et Technologies, Université de Lorraine, CNRS, BP 70239, 54506 Vandoeuvre-lès-Nancy Cedex,France"},{"@value":"Future Value Creation Research Center, Graduate School of Informatics, Nagoya University, Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan"}]}],"contributor":[{"@id":"https://cir.nii.ac.jp/crid/1893398392485568136","@type":"Researcher","foaf:name":[{"@value":"Core Research for Evolutional Science and Technology (CREST) ; Japan Science and Technology Agency (JST)"}]},{"@id":"https://cir.nii.ac.jp/crid/1893398392485568133","@type":"Researcher","foaf:name":[{"@value":"Laboratoire de Physique et Chimie Théoriques (LPCT) ; Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)"}]},{"@id":"https://cir.nii.ac.jp/crid/1893398392485568132","@type":"Researcher","foaf:name":[{"@value":"Nagoya University"}]},{"@id":"https://cir.nii.ac.jp/crid/1893398392485568134","@type":"Researcher","foaf:name":[{"@value":"Laboratoire de Physique et Chimie Théoriques (LPCT) ; Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)"}]},{"@id":"https://cir.nii.ac.jp/crid/1893398392485568131","@type":"Researcher","foaf:name":[{"@value":"Kyoto University [Kyoto]"}]},{"@id":"https://cir.nii.ac.jp/crid/1893398392485568130","@type":"Researcher","foaf:name":[{"@value":"Kyoto University"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"15499618"},{"@type":"EISSN","@value":"15499626"}],"prism:publicationName":[{"@value":"Journal of Chemical Theory and Computation"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2018-05-09","prism:volume":"14","prism:number":"6","prism:startingPage":"3262","prism:endingPage":"3271"},"reviewed":"false","url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00271"}],"createdAt":"2018-05-09","modifiedAt":"2023-04-17","foaf:topic":[{"@id":"https://cir.nii.ac.jp/all?q=%5BCHIM.THEO%5DChemical%20Sciences/Theoretical%20and/or%20physical%20chemistry","dc:title":"[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry"}],"project":[{"@id":"https://cir.nii.ac.jp/crid/1040000781928054400","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"16KT0053"},{"@type":"JGN","@value":"JP16KT0053"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-16KT0053/"}],"notation":[{"@language":"ja","@value":"pH依存活性錯合体の計算化学-ミクロ定pH法の開発から遷移状態制御へ-"},{"@language":"en","@value":"Computational Chemistry of pH-dependent Activated Complex -From Development of Micro-constant pH Method to Transition State Control-"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360002217276063232","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"QM/MM free energy simulations: recent progress and challenges"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011143753312640","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Quadratic configuration interaction. 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