Intra- and Intermolecular Interaction Inducing Pyramidalization on both sides of a Proline Di-peptide during Isomerization: an ab Initio QM/MM Molecular Dynamics Simulation Study in explicit water

Y. Yonezawa, K. Nakata, K. Sakakura, T. Takada, H. Nakamura
J. Ame. Chem. Soc. (2009) 131 (12), 4535-4540.
http://pubs.acs.org/doi/abs/10.1021/ja807814x