Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian-Reference-Cited by-同舟云学术

Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian

Published:2020-09-21 Issue:11 Volume:153 Page:114108
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Rupakheti Chetan¹^ORCID,Lamoureux Guillaume²^ORCID,MacKerell Alexander D.³^ORCID,Roux Benoît¹^ORCID

Affiliation:

1. Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637, USA

2. Department of Chemistry and Center for Computational and Integrative Biology, Rutgers University, Camden, New Jersey 08102, USA

3. Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, USA

Funder

National Institutes of Health

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/5.0019987

Reference51 articles.

1. Polarizable force fields

2. Polarization effects in molecular mechanical force fields

3. Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

4. An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications

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