Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study

Maxim V. Fedorov, Jonathan M. Goodman, Stephan Schumm

Research output: Contribution to journalArticlepeer-review

34 Citations (Scopus)

Abstract

In this work we are trying to gain insight into the mechanisms of ion-protein interactions in aqueous media at the molecular scale through fully atomistic molecular dynamics simulations. We present a systematic molecular simulation study of interactions of sodium and halide ions with a trialanine peptide in aqueous sodium halide solutions with different salts concentrations ( 0.20, 0.50, 1.0 and 2.0 M). Each simulation covers more than fifty nanoseconds to ensure the convergence of the results and to enable a proper determination of the tripeptide-ion interactions through the potentials of mean force. Changes in ion densities in the vicinity of different peptide groups are analysed and implications for the tripeptide conformations are discussed.

Original languageEnglish
Pages (from-to)5423-5435
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume9
Issue number40
DOIs
Publication statusPublished - 2007

Keywords

  • 2-dimensional vibrational spectroscopy
  • molecular dynamics
  • electrolyte-solutions
  • solvation dynamics
  • hofmeister series
  • protein hydration

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