期刊
CHEMICAL PHYSICS LETTERS
卷 517, 期 4-6, 页码 171-175出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.10.048
关键词
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资金
- Thailand Research Fund (TRF), under the Royal Golden Jubilee Ph.D. Program [PHD/0123/2549]
- Synchrotron Light Research Institute (SLRI)
- Suranaree University of Technology (SUT)
- Mahidol University
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 Ca2+ in water. Regarding the detailed analyses of the ONIOM-XS MD trajectories, the average hydration numbers for K+ and Ca2+ 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. (C) 2011 Elsevier B.V. All rights reserved.
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