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, Preston B. Moore

Research output: Contribution to journalArticlepeer-review

52 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)6386-6393
Number of pages8
JournalJournal of Physical Chemistry B
Issue number19
Publication statusPublished - May 20 2010
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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