Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 26, Issue 13, Pages 1329-1338Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.20265
Keywords
NH4+; QM/MM; water exchange; mean residence time
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A combined ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation has been performed to investigate solvation structure and dynamics of NH4+ in water. The most interesting region, the sphere includes an ammonium ion and its first hydration shell, was treated at the Hartree-Fock level using DZV basis set, while the rest of the system was described by classical pair potentials. On the basis of detailed QM/MM simulation results, the solvation structure of NH4+ is rather flexible, in which many water molecules are cooperatively involved in the solvation shell of the ion. Of particular interest, the QM/MM results show fast translation and rotation of NH4+ in water. This phenomenon has resulted from multiple coordination, which drives the NH4+ to translate and rotate quite freely within its surrounding water molecules. In addition, a structure-breaking behavior of the NH4+ is well reflected by the detailed analysis on the water exchange process and the mean residence times of water molecules surrounding the ion. (c) 2005 Wiley Periodicals, Inc.
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