Journal
CHEMICAL PHYSICS LETTERS
Volume 468, Issue 4-6, Pages 270-274Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2008.12.002
Keywords
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Funding
- National Sciences and Engineering Research Council (NSERC) [RGPIN 315019]
- FQRNT Etablissement de nouveaux chercheurs [NC-125413]
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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. (C) 2008 Elsevier B.V. All rights reserved.
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