Publication:
ONIOM-XS: An extension of the ONIOM method for molecular simulation in condensed phase

Issued Date

2002-04-02

Resource Type

Article

ISSN

00092614

DOI

10.1016/S0009-2614(02)00210-5

Other identifier(s)

2-s2.0-0009662619

Rights

Mahidol University

Rights Holder(s)

SCOPUS

Bibliographic Citation

Chemical Physics Letters. Vol.355, No.3-4 (2002), 257-262

Suggested Citation

Teerakiat Kerdcharoen, Keiji Morokuma ONIOM-XS: An extension of the ONIOM method for molecular simulation in condensed phase. Chemical Physics Letters. Vol.355, No.3-4 (2002), 257-262. doi:10.1016/S0009-2614(02)00210-5 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/20132

Research Projects

Organizational Units

Authors

Journal Issue

Thesis

Title

ONIOM-XS: An extension of the ONIOM method for molecular simulation in condensed phase

Author(s)

Teerakiat Kerdcharoen
 Keiji Morokuma

Other Contributor(s)

Mahidol University
 Emory University

Abstract

A new technique based on ONIOM method was implemented for simulation of liquids and solutions, in which exchange of solvents (XS) between subsystems (i.e. between QM and MM parts) is allowed. In this method, a switching layer sandwiched between 'high-level' and 'low-level' subsystems was introduced to help morphing of exchanging particle from one region to another. Test on ionic solution by molecular dynamics method shows that particle exchanges across the boundary negligibly disturb the equilibrium conditions. A rigorous treatment of the energy expression by this method also opens new opportunities for such as Monte Carlo and free energy simulations. © 2002 Published by Elsevier Science B.V.

Keyword(s)

Chemistry
 Physics and Astronomy

Availability

URI

https://repository.li.mahidol.ac.th/handle/20.500.14594/20132

Collections

Scopus 2001-2005