Preferred configurations of peptide-peptide interactions.

  title={Preferred configurations of peptide-peptide interactions.},
  author={Upendra Adhikari and Steve Scheiner},
  journal={The journal of physical chemistry. A},
  volume={117 2},
The natural and fundamental proclivities of interaction between a pair of peptide units are examined using high-level ab initio calculations. The NH···O H-bonded structure is found to be the most stable configuration of the N-methylacetamide (NMA) model dimer, but only slightly more so than a stacked arrangement. The H-bonded geometry is destabilized by only a small amount if the NH group is lifted out of the plane of the proton-accepting amide. This out-of-plane motion is facilitated by a… CONTINUE READING