Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field-Reference-Cited by-同舟云学术

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Anharmonic Molecular Mechanics: Ab Initio Based Morse Parametrizations for the Popular MM3 Force Field

Published:2019-02-22 Issue:13 Volume:123 Page:2991-2999
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Shannon R. J.¹²^ORCID,Hornung B.¹,Tew D. P.¹^ORCID,Glowacki D. R.¹³^ORCID

Affiliation:

1. School of Chemistry, Cantock’s Close, University of Bristol, Bristol BS8 1TS, U.K.

2. Department of Mechanical Engineering, Stanford University, 452 Escondido Mall, Stanford, California 94305, United States;

3. Department of Computer Science, University of Bristol, Bristol BS8 1UB, U.K.

Funder

Air Force Office of Scientific Research

Engineering and Physical Sciences Research Council

Royal Society

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b12006

Reference69 articles.

1. MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries

2. A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179−5197

3. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

4. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

5. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin

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3. Conformational Search for the Building Block of Proteins Based on the Gradient Gravitational Search Algorithm (ConfGGS) Using Force Fields: CHARMM, AMBER, and OPLS-AA;Journal of Chemical Information and Modeling;2023-01-10

4. Universal anharmonic potential energy surfaces for XY₂-type molecules;AIP Advances;2022-06-01

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