Coarse-Grained Potential Models for Phenyl-Based Molecules: I. Parametrization Using Experimental Data
R DeVane and ML Klein and CC Chiu and SO Nielsen and W Shinoda and PB Moore, JOURNAL OF PHYSICAL CHEMISTRY B, 114, 6386-6393 (2010).
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.
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