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Issue 40, 2007
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Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study

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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.

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

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Publication details

The article was received on 01 May 2007, accepted on 09 Jul 2007 and first published on 31 Jul 2007


Article type: Paper
DOI: 10.1039/B706564G
Citation: Phys. Chem. Chem. Phys., 2007,9, 5423-5435
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    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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