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Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.

Accepted version
Peer-reviewed

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Authors

Payne, Michael C 

Abstract

A modification to the Seminario method [ Int. J. Quantum Chem. 1996 , 60 , 1271 - 1277 ] is proposed, which derives accurate harmonic bond and angle molecular mechanics force field parameters directly from the quantum mechanical Hessian matrix. The new method reduces the average error in the reproduction of quantum mechanical normal-mode frequencies of a benchmark set of 70 molecules from 12.3% using the original method, to 6.3%. The modified Seminario method is fully automated, and all parameters are computed directly from quantum mechanical data, thereby avoiding interdependency between bond and angle parameters and other components of the force field. A complete set of bond and angle force field parameters for the 20 naturally occurring amino acids is also provided for use in the future development of protein force fields.

Description

Keywords

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, Bioengineering

Journal Title

J Chem Theory Comput

Conference Name

Journal ISSN

1549-9618
1549-9626

Volume Title

14

Publisher

American Chemical Society (ACS)
Sponsorship
EPSRC (1491762)
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/L015552/1)
Engineering and Physical Sciences Research Council (EP/P034616/1)