title: Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature.
abstract: 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.
authors.affiliation: IBM T. J. Watson Research Lab, Yorktown Heights, New York, USA.
authors.forename: Yves A
authors.initials: YA
authors.lastname: Mantz
authors.forename: Helene
authors.initials: H
authors.lastname: Gerard
authors.forename: Radu
authors.initials: R
authors.lastname: Iftimie
authors.forename: Glenn J
authors.initials: GJ
authors.lastname: Martyna