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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|
|Keywords:||Chemistry;Physics and Astronomy|
|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.|
|Appears in Collections:||Scopus 2001-2005|
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