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Structure of valinomycin by molecular dynamics studies

Shobana, S and Vishveshwara, S (1991) Structure of valinomycin by molecular dynamics studies. In: Indian Journal of Biochemistry & Biophysics, 28 (5-6). 363-368 .

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Valinomycin is an important ionophore which exhibits a high conformational flexibility. The study of various conformations adopted by this molecule together with the study of flexibility in a given conformation can throw light on the ion transport by the ionophore across the membrane. Molecular dynamics (MD) studies are ideal to characterize the flexibility in different parts of the molecule and can also give an idea of various conformations adopted by the molecule at a given temperature. Hence MD studies at 100K have been carried out on the minimized crystal structure of the molecule to scan the possible conformations in the neighbourhood of the well known 'bracelet' like structure of uncomplexed Valinomycin, Properties, like the flexibility, average values, r.m.s. fluctuations of the various intramolecular hydrogen bonds are discussed. Energy minimization has been carried out on selected MD simulated points to analyze the characteristics of the unique conformation adopted by this molecule at this temperature.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to National Institute of Science Communication and Information Resources.
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Depositing User: Ms Mary Ranjeetha
Date Deposited: 30 Nov 2010 13:56
Last Modified: 30 Nov 2010 13:56
URI: http://eprints.iisc.ac.in/id/eprint/34153

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