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. A new analysis of the C(O)-N bond interconversion and a full examination of the solvent shell structure are presented.
No takes yet. Share an insight, caveat, or question.
Mantz et al. (2004) studied this question.
Synapse has enriched 4 closely related papers on similar clinical questions. Consider them for comparative context: