Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature |
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| Authors: | Mantz Yves A Gerard Helene Iftimie Radu Martyna Glenn J |
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| Institution: | IBM T. J. Watson Research Lab, Yorktown Heights, New York, USA. |
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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. |
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