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Updated: Aug 12, 2026

Formation of Ordered Biomolecular Structures by the Self-assembly of Short Peptides
Published on: November 21, 2013
[Molecular mechanics study on Conformation of a homooligopeptide constituted by isovalin]
M Kurihara1, M Tanaka, N Imawaka
1masaaki@nihs.go.jp
Abstract:
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.
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