A polarizable model of water for molecular dynamics simulations of biomolecules

Guillaume Lamoureux, Edward Harder, Igor Vorobyov, Benoît Roux, Alexander D. MacKerell

Research output: Contribution to journalArticle

387 Scopus citations

Abstract

The SWM4-DP polarizable water model [G. Lamoureux, A.D. MacKerell, Jr., B. Roux, J. Chem. Phys. 119 (2003) 5185], based on classical Drude oscillators, is re-optimized for negatively charged Drude particles. The new model, called SWM4-NDP, will be incorporated into a polarizable biomolecular force field currently in development. It is calibrated to reproduce important properties of the neat liquid at room temperature and pressure: vaporization enthalpy, density, static dielectric constant and self-diffusion constant. In this Letter, we also show that it yields the correct liquid shear viscosity and free energy of hydration.

Original languageEnglish (US)
Pages (from-to)245-249
Number of pages5
JournalChemical Physics Letters
Volume418
Issue number1-3
DOIs
StatePublished - Jan 25 2006
Externally publishedYes

ASJC Scopus subject areas

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

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