Effect of the valine-threonine constraint on the dynamics of the proline helix — A molecular dynamics study

Shobana, S and Nadig, G and Vishveshwara, S (1994) Effect of the valine-threonine constraint on the dynamics of the proline helix — A molecular dynamics study. In: Proceedings of the indian academy of sciences -chemical sciences, 106 (2). pp. 579-589.

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Abstract

Proline residues in helices play an important role in the structure of proteins. The proline residue introduces a kink in the helix which varies from about 5-degrees to 50-degrees. The presence of other residues such as threonine or valine near the proline region can influence the flexibility exhibited by the kinked helix, which can have an important biological role. In the present paper, the constraint introduced by threonine and valine on a proline helix is investigated by molecular dynamics studies. The systems considered am (1) a poly-alanine helix with threonine-proline residues (TP) and (2) a poly-alanine helix with valine-threonine-proline residues (VTP), in the middle. Molecular dynamics simulations are carried out on these two systems for 500 ps. The results are analyzed in terms of structural transitions, bend-related parameters and sidechain orientations.

Item Type:	Journal Article
Publication:	Proceedings of the indian academy of sciences -chemical sciences
Publisher:	Indian Academy of Sciences
Additional Information:	Copyright of this article belongs to Indian Academy of Sciences.
Keywords:	Proline helix; valine-threonine constraint; molecular dynamics
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	31 May 2011 10:37
Last Modified:	31 May 2011 10:37
URI:	http://eprints.iisc.ac.in/id/eprint/36434

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