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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 1463-9076

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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.

Item type: Article
ID code: 35658
Keywords: 2-dimensional vibrational spectroscopy, molecular dynamics, electrolyte-solutions, solvation dynamics, hofmeister series, protein hydration, Physics
Subjects: Science > Physics
Department: Faculty of Science > Physics
Related URLs:
    Depositing user: Pure Administrator
    Date Deposited: 08 Nov 2011 11:49
    Last modified: 17 Jul 2013 11:21
    URI: http://strathprints.strath.ac.uk/id/eprint/35658

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