Publication:
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

1

Issued Date

2003-05-15

Resource Type

Article

ISSN

00219606

DOI

10.1063/1.1566733

Other identifier(s)

2-s2.0-0037530063

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Journal of Chemical Physics. Vol.118, No.19 (2003), 8856-8862

Suggested Citation

Teerakiat Kerdcharoen, Keiji Morokuma 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. Journal of Chemical Physics. Vol.118, No.19 (2003), 8856-8862. doi:10.1063/1.1566733 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/20816

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Title

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

Author(s)

Teerakiat Kerdcharoen
 Keiji Morokuma

Other Contributor(s)

Mahidol University
 Emory University

Abstract

The 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.

Keyword(s)

Chemistry
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/123456789/20816

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Scopus 2001-2005