Site-based virtual-bond torsional and improper-torsional potentials of the terminally-blocked Ala-Ala dipeptide and terminally-blocked alanine, respectively calculated from the PM7/PCM energy surfaces

Torsional site-based PMFs corresponding to the Ala-Ala system calculated from the PM7/PCM PES of the respective model compounds.Torsional potentials averaged over the virtual-bond angles.Improper torsional potentials averaged over the respective virtual-bond angles.The PMF of water-mediated epimerization of the terminally-blocked Ser residue calculated from the PM7PCM PES.