Issue 40, 2007

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
01 May 2007
Accepted
09 Jul 2007
First published
31 Jul 2007

Phys. Chem. Chem. Phys., 2007,9, 5423-5435

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

M. V. Fedorov, J. M. Goodman and S. Schumm, Phys. Chem. Chem. Phys., 2007, 9, 5423 DOI: 10.1039/B706564G

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