Modification and Validation of the DREIDING Force Field for Molecular Liquid Simulations (DREIDING-UT)

In this study, we modified Lennard-Jones (LJ) parameters and point-charge parameters of the DREIDING force field (the modified force-field model is named DREIDING-UT). While the original LJ parameters of DREIDING were derived through an analytical formula to reproduce the potential depths and the eq...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2021-03, Vol.61 (3), p.1172-1179
Main Authors: Sasaki, Kohei, Yamashita, Takefumi
Format: Article
Language:English
Subjects:
Computational Chemistry
Mathematical models
Molecular dynamics
Parameter modification
Self diffusion
Solvation
Wave functions
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Summary:In this study, we modified Lennard-Jones (LJ) parameters and point-charge parameters of the DREIDING force field (the modified force-field model is named DREIDING-UT). While the original LJ parameters of DREIDING were derived through an analytical formula to reproduce the potential depths and the equilibrium lengths of the Buckingham potentials of DREIDING/X6, the modified LJ parameters were derived through the least square fitting of the Buckingham potentials. Because the Gasteiger–Marsili (GM) charges of the original DREIDING underestimated electrostatic interactions, we replaced it with the restrained electrostatic potential (RESP) charges calculated from the ab initio wavefunctions, taking the dynamic electron correlation and solvation effects into account. To confirm how the modified force field works, we conducted molecular dynamics (MD) simulations of typical liquids. It was found that the densities and self-diffusion coefficients of the DREIDING-UT model agreed with the experimental ones much better than those of the original model.
ISSN:1549-9596
1549-960X
DOI:10.1021/acs.jcim.0c01169