Polarizable model of chloroform based on classical Drude oscillators

Guillaume Lamoureux, José D. Faraldo-Gómez, Sergei Krupin, Sergei Yu Noskov

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Biophysical studies of membrane proteins through spectroscopic methods often require that the protein be extracted from its lipid environment and solubilized. Liquid chloroform is one of several organic co-solvents that is successfully used for this purpose. However, our understanding of the influence of such environments on the structure and dynamics of proteins is far from complete. Atomically-detailed molecular simulations may provide valuable insights to help interpret the experimental data derived from these complex systems, provided that appropriate developments in the existing force-fields are made. In this communication we present a novel polarizable model for chloroform, based on classical Drude oscillators. This model was calibrated to reproduce the vaporization enthalpy, density, static dielectric constant and self-diffusion constant of the pure liquid at ambient conditions.

Original languageEnglish (US)
Pages (from-to)270-274
Number of pages5
JournalChemical Physics Letters
Volume468
Issue number4-6
DOIs
Publication statusPublished - Jan 22 2009

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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