[Molecular mechanics study on Conformation of a homooligopeptide constituted by isovalin].
Conformational energy computations on a homo-hexapeptide of (S)-isovaline were performed using molecular mechanics on MacroModel. Conformational search calculations were carried out by Monte Carlo method. AMBER* was used as the force field. The global minimum energy conformation was found to be a 3(10)-helix coordinated by four hydrogen bonds. The results of the theoretical analysis of the conformation of the peptide are in agreement with its reported conformational properties in the solid state determined by X-ray crystallographic analysis.
masaaki@nihs.go.jp
M
M
Kurihara
M
M
Tanaka
N
N
Imawaka
H
H
Suemune
N
N
Miyata
D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009010:Monte Carlo Method; D009842:Oligopeptides / Q000737:chemistry*; D014633:Valine / Q000737:chemistry*
D009842:Oligopeptides; C032737:isovaline; D014633:Valine