Coarse Grained Potential Models for Phenyl Based Molecules: I. Parametrization Using Experimental Data

Russell DeVane, Michael L. Klein, Chi-cheng Chiu, Steven O. Nielsen, Wataru Shinoda, and Preston B. Moore

J. Phys. Chem. B 114, 6386-6393 (2010).

A coarse grained intermolecular potential has been parametrized for phenyl based molecules. The parametrization was accomplished by tting to experimental thermodynamic data. Speci cally, 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 analogs of the amino acid sidechains 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.