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QM/MM molecular dynamics simulations of the hydration of Mg(II) and Zn(II) ions

✍ Scribed by Riahi, Saleh; Roux, Benoît; Rowley, Christopher N.

Book ID
127244102
Publisher
NRC Research Press
Year
2013
Tongue
French
Weight
721 KB
Volume
91
Category
Article
ISSN
0008-4042

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## Abstract A combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was t