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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