Protein-water hydrogen bonds are stabilized by electrostatic polarization

Ya Gao, Man Guo, Ye Mei, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

We study the dynamical properties of the hydration water around apo-myoglobin in this work under traditional AMBER force field and the polarized protein-specific charges (PPC). Both SPC/E and TIP3P water models are utilized in order to reveal the model dependence. With polarization effect taken into consideration as in the PPC, the hydrogen bonds between the protein and the solvation water molecules are strengthened. Therefore the lifetime of the hydrogen bonds increases, and both the rotational and translational motions of the water molecules are hindered. We also notice that these results have apparent model dependence, when comparing the SPC/E and TIP3P water models.

Original languageEnglish (US)
Pages (from-to)595-604
Number of pages10
JournalMolecular Physics
Volume110
Issue number9-10
DOIs
StatePublished - May 10 2012

Keywords

  • Einstein diffusion constant
  • electrostatic polarization
  • hydration water
  • residence
  • rotational diffusion

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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