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

348 Citations (Scopus)

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

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Biomolecules
Molecular dynamics
molecular dynamics
Shear viscosity
Water
Computer simulation
Liquids
Charged particles
liquids
Vaporization
Hydration
water
field theory (physics)
Free energy
hydration
Enthalpy
charged particles
Permittivity
simulation
enthalpy

ASJC Scopus subject areas

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

Cite this

A polarizable model of water for molecular dynamics simulations of biomolecules. / Lamoureux, Guillaume; Harder, Edward; Vorobyov, Igor; Roux, Benoît; MacKerell, Alexander D.

In: Chemical Physics Letters, Vol. 418, No. 1-3, 25.01.2006, p. 245-249.

Research output: Contribution to journalArticle

Lamoureux, Guillaume ; Harder, Edward ; Vorobyov, Igor ; Roux, Benoît ; MacKerell, Alexander D. / A polarizable model of water for molecular dynamics simulations of biomolecules. In: Chemical Physics Letters. 2006 ; Vol. 418, No. 1-3. pp. 245-249.
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