| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384381 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
⺠The cis-trans isomerization of N-Methylacetamide was studied by MD simulations with a hybrid QM/MM potential. ⺠The improper dihedral angle, C(O)NHC(H3) correlates well with the degree of the pyramidal conformations. ⺠The role of degree of the pyramidal conformation with respect to the isomerization processes was investigated. ⺠It is found that it governs the height and peak position of the free-energy barriers and the hydration structure.
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Authors
Yasushige Yonezawa, Daron M. Standley, Haruki Nakamura,