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Intramolecular interactions and cis peptidic bonds

Loos, Pierre-Francois; Assfeld, Xavier; Rivail, Jean-Louis

Description

The cis Gly-Gly peptidic bond observed in dihydrofolate reductase, which takes place between a beta sheet and an alpha helix is chosen as an example to study the various factors which influence this conformation. The peptidic chain of 16 amino acids is studied by a QM/MM scheme (6-31+G*B3LYP-Amber 99). Both electronic and classical contributions to the total energy take part to the stabilization of the cis conformation. A special role is played by the alpha helix when it is bonded to the...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/56785
Source: Theoretical Chemistry Accounts
DOI: 10.1007/s00214-007-0258-x

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