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Tryptophan-water interaction in Monellin:Hydration patterns from molecular dynamics simulations

Hansia, Priti and Vishveshwara, Saraswathi and Pal, Samir Kumar (2006) Tryptophan-water interaction in Monellin:Hydration patterns from molecular dynamics simulations. In: Chemical Physics Letters, 420 (4-6). pp. 512-517.

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Official URL: http://dx.doi.org/10.1016/j.cplett.2006.01.012


Femtosecond spectroscopy carried out earlier on Monellin and some other systems has given insights into the hydration dynamics of the proteins. In the present work, molecular dynamics simulations have been performed on Monellin to study the hydration dynamics. A method has been described to follow up the molecular events of the protein–water interactions in detail. The time constants of the survival correlation function match well with the reported experimental values. This validates the procedure, adapted here for Monellin, to investigate the hydration dynamics in general.

Item Type: Journal Article
Publication: Chemical Physics Letters
Publisher: Elsevier Science
Additional Information: Copyright of this article belongs to Elsevier Science.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited: 11 Nov 2011 06:26
Last Modified: 11 Nov 2011 06:26
URI: http://eprints.iisc.ac.in/id/eprint/41916

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