Polarizable model of chloroform based on classical Drude oscillators

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

doi:10.1016/j.cplett.2008.12.002

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Polarizable model of chloroform based on classical Drude oscillators

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Faraldo-Gómez, José D.
Max Planck Research Group of Theoretical Molecular Biophysics, Max Planck Institute of Biophysics, Max Planck Society;

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引用

Lamoureux, G., Faraldo-Gómez, J. D., Krupin, S., & Noskov, S. Y. (2009). Polarizable model of chloroform based on classical Drude oscillators. Chemical Physics Letters, 468(4-6), 270-274. doi:10.1016/j.cplett.2008.12.002.

引用: https://hdl.handle.net/11858/00-001M-0000-0024-D7B3-4

要旨

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.