Quantum mechanical methods for biomolecular simulations

Kin Yiu Wong; Lingchun Song; Wangshen Xie; Dan T. Major; Yen Lin Lin; Alessandro Cembran; Jiali Gao

doi:10.1007/978-1-4020-9956-4_4

Quantum mechanical methods for biomolecular simulations

Kin Yiu Wong, Lingchun Song, Wangshen Xie, Dan T. Major, Yen Lin Lin, Alessandro Cembran, Jiali Gao

University of Minnesota Twin Cities

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

We discuss quantum mechanical methods for the description of the potential energy surface and for the treatment of nuclear quantum effects in chemical and biological applications. Two novel electronic structure methods are described, including an electronic structure-based explicit polarization (X-Pol) force field and an effective Hamiltonian molecular orbital and valence bond (EH-MOVB) theory. In addition, we present two path integral techniques to treat nuclear quantum effects, which include an analytical pathintegral method based on Kleinert’s variational perturbation theory, and integrated pathintegral free-energy perturbation and umbrella sampling (PI-FEP/UM) simulation. Studies have shown that quantum mechanics can be applied to biocatalytic systems in a variety of ways and scales. We hope that the methods presented in this article can further expand the scope of quantum mechanical applications to biomolecular systems.

Original language	English
Title of host publication	Challenges and Advances in Computational Chemistry and Physics
Publisher	Springer
Pages	79-101
Number of pages	23
DOIs	https://doi.org/10.1007/978-1-4020-9956-4_4
State	Published - 2009
Externally published	Yes

Publication series

Name	Challenges and Advances in Computational Chemistry and Physics
Volume	7
ISSN (Print)	2542-4491
ISSN (Electronic)	2542-4483

Bibliographical note

Publisher Copyright:
© Springer Science+Business Media B.V. 2009.

Funding

We than financial supports of this research from the National Institutes of Health (GM46736) and the Office of Naval Research (N 00012-05-01-0538).

Funders	Funder number
National Institutes of Health	GM46736
Office of Naval Research	N 00012-05-01-0538

Keywords

Isotope effects
Kleinert’s variational perturbation theory
Molecular orbital and valence bond theory
Nuclear quantum effects
Path integral
Polarizable force field

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10.1007/978-1-4020-9956-4_4

Cite this

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AU - Xie, Wangshen

AU - Major, Dan T.

AU - Lin, Yen Lin

AU - Cembran, Alessandro

AU - Gao, Jiali

N1 - Publisher Copyright: © Springer Science+Business Media B.V. 2009.

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Quantum mechanical methods for biomolecular simulations

Abstract

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Funding

Keywords

Access to Document

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