Isomerization of a Peptidic Fragment Studied Theoretically in Vacuum and in Explicit Water Solvent at Finite Temperature

Yves A. Mantz; Helene Gerard; Radu Iftimie; Glenn J. Martyna

doi:10.1021/ja030512o

JACS

Paper

16 Mar 2004

Isomerization of a Peptidic Fragment Studied Theoretically in Vacuum and in Explicit Water Solvent at Finite Temperature

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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. Copyright © 2004 American Chemical Society.

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Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway

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Journal of Physical Chemistry B

Paper

Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway

Yves A. Mantz, Helene Gerard, et al.

Journal of Physical Chemistry B

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Abstract

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