Isomerization of a Peptide Fragment Studied Theoretically in Vacuum and in Explicit Water Solvent at Fine Temperature

The cis-trans isomerization of N-methylacetamide, a molecular model of the polypeptide chain, is examined via umbrella sampling Car-Parrinello MD and classical MD, in both gas and solution phases at 300 K. An analysis of the C(O)-N bond interconversion and the solvent shell structure around the trans confomer are presented.

By: Yves A. Mantz, Glenn J. Martyna, Helene Gerard, Radu Iftimie

Published in: Journal of the American Chemical Society , volume 126, (no 13), pages 4080-1 in 2004

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