H. Morita et al., CONFORMATIONAL-ANALYSIS OF A CYCLIC HEPTAPEPTIDE, PSEUDOSTELLARIN-D BY MOLECULAR-DYNAMICS AND MONTE-CARLO SIMULATIONS, Chemical and Pharmaceutical Bulletin, 44(11), 1996, pp. 2177-2180
Restrained molecular dynamics calculation in vacuo using AMBER force
field implemented in MacroModel/Batchmin showed a major solution confo
rmation in dimethyl sulfoxide-d(6) of pseudostellarin D, cyclo(-Gly-Ty
r-Gly-Pro-Leu-Ile-Leu-). This is a cyclic heptapeptide isolated from P
seudostellaria heterophylla possessing characteristics of a beta-bulge
motif with three intramolecular hydrogen bonds, two beta-turns (one t
ype I at Pro(4) and Leu(5) residues, and one type II at Leu(7) and Gly
(1) residues) and all trans amide bonds, The solution form of pseudost
ellarin D, which was homologous to that observed in the solid state, w
as also supported by Monte Carlo simulation study.