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

Fedorov, Maxim V. and Goodman, Jonathan M. and Schumm, Stephan (2007) Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study. Physical Chemistry Chemical Physics, 9 (40). pp. 5423-5435. ISSN 1463-9084 (https://doi.org/10.1039/b706564g)

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.

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• Item metadata

  Item type:	Article
  ID code:	35658
  Dates:	Date Event 2007 Published
  Subjects:	Science > Physics
  Department:	Faculty of Science > Physics
  Depositing user:	Pure Administrator
  Date deposited:	08 Nov 2011 11:49
  Last modified:	11 Nov 2024 09:59
  URI:	https://strathprints.strath.ac.uk/id/eprint/35658