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