Conformational analysis of a cyclic heptapeptide, pseudostellarin D by molecular dynamics and Monte Carlo simulations.

@article{Morita1996ConformationalAO,
  title={Conformational analysis of a cyclic heptapeptide, pseudostellarin D by molecular dynamics and Monte Carlo simulations.},
  author={Hiroshi Morita and Takashi Kayashita and Koichi Takeya and Hideji Itokawa},
  journal={Chemical \& pharmaceutical bulletin},
  year={1996},
  volume={44 11},
  pages={
          2177-80
        }
}
Restrained molecular dynamics calculation in vacuo using AMBER force field implemented in MacroModel/Batchmin showed a major solution conformation in dimethyl sulfoxide-d6 of pseudostellarin D, cyclo(Gly-Tyr-Gly-Pro-Leu-Ile-Leu-). This is a cyclic heptapeptide isolated from Pseudostellaria heterophylla possessing characteristics of a beta-bulge motif with three intramolecular hydrogen bonds, two beta-turns (one type I at Pro4 and Leu5 residues, and one type II at Leu7 and Gly1 residues) and all… 
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