Conformation of Cyclic Dipeptides from Empirical Energy Calculations

Chandrasekaran, R and Lakshminarayanan, AV and Mohanakrishnan, P and Ramachandran, GN (1973) Conformation of Cyclic Dipeptides from Empirical Energy Calculations. In: Biopolymers, 12 (6). pp. 1421-1425.

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Abstract

Empirical energy calculations on cyclo-Gly-X with X- Phe, Tyr, Val, and Leu as a function of the side-chain torsion angles X indicate that the conformation of minimum energy are characterized by $X^1$ = 60 °, $X^2$ = 90 ° for Phe and Try, $X^1$ = -60 ° for Val and $X^1$ = -60 °, $X^2$ = 180 ° and $X^1$ = 60 ° and $X^2$ = 150 ° for Leu. The minimum energy conformation of cyclo-Gly-Phe and cyclo-Gly-Val have the side chains of Phe and Val stacked over the poperazinedione ring as suggested by NMR and found for cyclo-Gly-Tyr crystal structure. In contrast, the Leu side chain is expected to exist in an extended or a quasi-folded form.

Item Type:	Journal Article
Publication:	Biopolymers
Publisher:	John Wiley & Sons, Inc.
Additional Information:	The copyright belongs to John Wiley & Sons, Inc.
Department/Centre:	Division of Biological Sciences > Molecular Biophysics Unit
Date Deposited:	19 Jan 2007
Last Modified:	19 Sep 2010 04:21
URI:	http://eprints.iisc.ac.in/id/eprint/4051

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