Coarse-grained potential models for phenyl-based molecules: I. Parametrization using experimental data.
A coarse-grained intermolecular potential has been parametrized for phenyl-based molecules. The parametrization was accomplished by fitting to experimental thermodynamic data. Specifically, the intermolecular potentials, which were based on Lennard-Jones functional forms, were parametrized and validated using experimental surface tension, density, and partitioning data. This approach has been used herein to develop parameters for coarse-grained interaction sites that are applicable to a variety of phenyl-based molecules, including analogues of the amino acid side chains of phenylalanine and tyrosine. Comparison of the resulting coarse-grain model to atomistic simulations shows a high level of structural and thermodynamic agreement between the two models, despite the fact that no atomistic simulation data was used in the parametrization of the coarse-grain intermolecular potentials.
DeVane
Russell
R
Institute for Computational Molecular Science and Department of Chemistry, Temple University, 1901 North 13th Street, Philadelphia, Pennsylvania 19122, USA.
Klein
Michael L
ML
Chiu
Chi-cheng
CC
Nielsen
Steven O
SO
Shinoda
Wataru
W
Moore
Preston B
PB
D001554:Benzene / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D010649:Phenylalanine / Q000737:chemistry; D013816:Thermodynamics; D014443:Tyrosine / Q000737:chemistry
D014443:Tyrosine; D010649:Phenylalanine; D001554:Benzene