Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite 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. A new analysis of the C(O)-N bond interconversion and a full examination of the solvent shell structure are presented.
Mantz
Yves A
YA
IBM T. J. Watson Research Lab, Yorktown Heights, New York, USA.
Gerard
Helene
H
Iftimie
Radu
R
Martyna
Glenn J
GJ