Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics |
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Authors: | Len Herald V. Lim Andreas B. Pribil Andreas E. Ellmerer Bernhard R. Randolf Bernd M. Rode |
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Affiliation: | 1. Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, Innsbruck A‐6020, Austria;2. Academic Gymnasium, Innsbruck, Angerzellgasse 14, Innsbruck A‐6020, Austria |
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Abstract: | Simulations using ab initio quantum mechanical charge field molecular dynamics (QMCF MD) and classical molecular dynamics using two‐body and three‐body potentials were performed to investigate the hydration of the Ca2+ ion at different temperatures. Results from the simulations demonstrate significant effects of temperature on solution dynamics and the corresponding composition and structure of hydrated Ca2+. Substantial increase in ligand exchange events was observed in going from 273.15 K to 368.15 K, resulting in a redistribution of coordination numbers to lower values. The effect of temperature is also visible in a red‐shift of the ion‐oxygen stretching frequencies, reflecting weakened ligand binding. Even the moderate increase from ambient to body temperature leads to significant changes in the properties of Ca2+ in aqueous environment. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 |
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Keywords: | calcium hydration temperature dependence QMCF MD classical molecular dynamics |
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