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Combined quantum mechanics and molecular mechanics simulation of Ca<sup>2+</sup>/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biology

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dc.contributor.authorTeerakiat Kerdcharoenen_US
dc.contributor.authorKeiji Morokumaen_US
dc.contributor.otherMahidol Universityen_US
dc.contributor.otherEmory Universityen_US
dc.date.accessioned2018-07-24T03:22:22Z
dc.date.available2018-07-24T03:22:22Z
dc.date.issued2003-05-15en_US
dc.description.abstractThe ONIOM-XS method was used to study the coordination of Ca2+in liquid ammonia. Coordination number of 6 was found, corresponding to nearly octahedral solvation structure as revealed by N-Ca-N angular distribution. Analyses of the metal coordination in water, water-ammonia mixture and in proteins reveal that cation/ammonia solution is a better model than the aqueous one to determining the coordination environment in proteins.en_US
dc.identifier.citationJournal of Chemical Physics. Vol.118, No.19 (2003), 8856-8862en_US
dc.identifier.doi10.1063/1.1566733en_US
dc.identifier.issn00219606en_US
dc.identifier.other2-s2.0-0037530063en_US
dc.identifier.urihttps://repository.li.mahidol.ac.th/handle/123456789/20816
dc.rightsMahidol Universityen_US
dc.rights.holderSCOPUSen_US
dc.source.urihttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0037530063&origin=inwarden_US
dc.subjectChemistryen_US
dc.subjectPhysics and Astronomyen_US
dc.titleCombined quantum mechanics and molecular mechanics simulation of Ca<sup>2+</sup>/ammonia solution based on the ONIOM-XS method: Octahedral coordination and implication to biologyen_US
dc.typeArticleen_US
dspace.entity.typePublication
mu.datasource.scopushttps://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0037530063&origin=inwarden_US

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