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
Full text not available in this repository. (Request a copy from the Strathclyde author)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: | 12 Mar 2012 11:40 |
| URI: | http://strathprints.strath.ac.uk/id/eprint/35658 |
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