Publication:
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

Issued Date

2011-12-07

Resource Type

Article

ISSN

00092614

DOI

10.1016/j.cplett.2011.10.048

Other identifier(s)

2-s2.0-82455210937

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics Letters. Vol.517, No.4-6 (2011), 171-175

Suggested Citation

Supachai Wanprakhon, Anan Tongraar, Teerakiat Kerdcharoen 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. Chemical Physics Letters. Vol.517, No.4-6 (2011), 171-175. doi:10.1016/j.cplett.2011.10.048 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/11685

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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

Author(s)

Supachai Wanprakhon
 Anan Tongraar
 Teerakiat Kerdcharoen

Other Contributor(s)

Suranaree University of Technology
 Mahidol University

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.

Keyword(s)

Chemistry
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/11685

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Scopus 2011-2015