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

The Journal of Physical Chemistry. a
R J ShannonD R Glowacki

Abstract

Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields in biochemistry and small molecule organic chemistry tend to use harmonic expressions to treat bonding stretches, which is a poor approximation in reactive and nonequilibirum molecular dynamics simulations since bonds are often displaced significantly from their equilibrium positions. For such applications there is need for a better treatment of anharmonicity. In this contribution, Morse bonding potentials have been extensively parametrized for the atom types in the MM3 force field of Allinger and co-workers using high level CCSD(T)(F12*) energies. To our knowledge this is among the first instances of a comprehensive parametrization of Morse potentials in a popular organic chemistry force field. In the context of molecular dynamics simulations, these data will: (1) facilitate the fitting of reactive potential energy surfaces using empirical valence bond approaches and (2) enable more accurate treatments of energy transfer.

References

Feb 15, 1987·Physical Review. B, Condensed Matter·B W Dodson
Oct 25, 2001·The Journal of Organic Chemistry·E. L. StewartJ. P. Bowen
Jan 28, 2003·Journal of Computational Chemistry·Takashi YoshidaNorman L Allinger
Jun 15, 2011·The Journal of Chemical Physics·David R GlowackiJeremy N Harvey
Dec 19, 2014·Physical Chemistry Chemical Physics : PCCP·Barry K CarpenterDavid R Glowacki
Nov 21, 2015·Journal of Chemical Theory and Computation·Stefan Grimme
Sep 4, 2018·Journal of Chemical Theory and Computation·Joshua A RackersJay W Ponder
Jan 31, 2019·Physical Chemistry Chemical Physics : PCCP·Xiaoyong Zhang, Jeremy N Harvey

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Citations

Jun 25, 2021·Chemical Science·Salini SenthilRaghunathan Ramakrishnan
May 23, 2020·The Journal of Physical Chemistry. B·Manuel Ferreras MorenoDeborah L Crittenden

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