Isomerization of a peptidic fragment studied theoretically in vacuum and in explicit water solvent at finite temperature |
| |
| Authors: | Mantz Yves A Gerard Helene Iftimie Radu Martyna Glenn J |
| |
| Affiliation: | IBM T. J. Watson Research Lab, Yorktown Heights, New York, USA. |
| |
| 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. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
