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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
Authors: Teerakiat Kerdcharoen
Keiji Morokuma
Mahidol University
Emory University
Keywords: Chemistry;Physics and Astronomy
Issue Date: 15-May-2003
Citation: Journal of Chemical Physics. Vol.118, No.19 (2003), 8856-8862
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.
ISSN: 00219606
Appears in Collections:Scopus 2001-2005

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