DOI: 10.1002/jcc.540110605. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

10.1002/jcc.540110605

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractA combined quantum mechanical (QM) and molecular mechanical (MM) potential has been developed for the study of reactions in condensed phases. For the quantum mechanical calculations semiempirical methods of the MNDO and AM1 type are used, while the molecular mechanics part is treated with the CHARMM force field. Specific prescriptions are given for the interactions between the QM and MM portions of the system; cases in which the QM and MM methodology is applied to parts of the same molecule or to different molecules are considered. The details of the method and a range of test calculations, including comparisons with ab initio and experimental results, are given. It is found that in many cases satisfactory results are obtained. However, there are limitations to this type of approach, some of which arise from the AM1 or MNDO methods themselves and others from the present QM/MM implementation. This suggests that it is important to test the applicability of the method to each particular case prior to its use. Possible areas of improvement in the methodology are discussed.

Bibliography

Field, M. J., Bash, P. A., & Karplus, M. (1990). A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations. Journal of Computational Chemistry, 11(6), 700â733. Portico.

Authors 3

Martin J. Field (first)
Paul A. Bash (additional)
Martin Karplus (additional)

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The QM/MM facility described in this article will be available in the CHARMM program when it is ready for distribution. Interested parties should contactM.Karplus Department of Chemistry Harvard University.

Dates

Type	When
Created	20 years, 7 months ago (Jan. 1, 2005, 7:32 p.m.)
Deposited	1 year, 9 months ago (Oct. 22, 2023, 11:52 a.m.)
Indexed	1 week, 2 days ago (Aug. 12, 2025, 6:16 p.m.)
Issued	35 years, 1 month ago (July 1, 1990)
Published	35 years, 1 month ago (July 1, 1990)
Published Online	20 years, 11 months ago (Sept. 7, 2004)
Published Print	35 years, 1 month ago (July 1, 1990)

Funders 0

None

BibTeX

@article{Field_1990, title={A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations}, volume={11}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540110605}, DOI={10.1002/jcc.540110605}, number={6}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Field, Martin J. and Bash, Paul A. and Karplus, Martin}, year={1990}, month=jul, pages={700–733} }

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