Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics-Reference-Cited by-同舟云学术

Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics

Published:2017-11-14 Issue:6 Volume:39 Page:307-318
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Wang Ruixing¹,Ozhgibesov Mikhail²,Hirao Hajime¹²^ORCID

Affiliation:

1. Department of Chemistry; City University of Hong Kong, Tat Chee Avenue; Kowloon Hong Kong China

2. Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences; Nanyang Technological University, 21 Nanyang Link; 637371 Singapore

Funder

JST-PRESTO

City University of Hong Kong

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference64 articles.

1. The Amber biomolecular simulation programs

2. CHARMM: The biomolecular simulation program

3. OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

4. Molecular Mechanics: The Art and Science of Parameterization

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

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