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Title: Hydration structure and dynamics of K<sup>+</sup>and Ca<sup>2+</sup>in aqueous solution: Comparison of conventional QM/MM and ONIOM-XS MD simulations
Authors: Supachai Wanprakhon
Anan Tongraar
Teerakiat Kerdcharoen
Suranaree University of Technology
Mahidol University
Keywords: Chemistry;Physics and Astronomy
Issue Date: 7-Dec-2011
Citation: Chemical Physics Letters. Vol.517, No.4-6 (2011), 171-175
Abstract: Molecular dynamics (MD) simulations based on the conventional QM/MM scheme and ONIOM-XS method have been performed to investigate structural and dynamical properties of K + and Ca 2+ in water. Regarding the detailed analyses of the ONIOM-XS MD trajectories, the average hydration numbers for K + and Ca 2+ were found to be 6.3 and 7.6, respectively, compared with the corresponding values of 7.0 and 7.8 derived by the conventional QM/MM simulations. Together with the significant difference found in the comparison of the dynamics details, the ONIOM-XS method clearly shows its capability in predicting more reliable detailed knowledge of these hydrated ions. © 2011 Elsevier B.V. All rights reserved.
ISSN: 00092614
Appears in Collections:Scopus 2011-2015

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