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Molecular dynamics simulation in vacuo and in solution of cyclolinopeptide A: A conformational study
Author(s) -
Saviano Michele,
Aida Misako,
Corongiu Giorgina
Publication year - 1991
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360310811
Subject(s) - chemistry , molecular dynamics , hydrogen bond , dynamics (music) , peptide , hydrogen molecule , molecular model , computational chemistry , molecule , crystallography , chemical physics , stereochemistry , biochemistry , organic chemistry , physics , acoustics
The conformation of cyclolinopeptide A [c‐(Pro‐Pro‐Phe‐Phe‐Leu‐Ile‐Ile‐Leu‐Val)], a naturally occurring peptide with remarkable cytoprotective activity, has been investigated by means of molecular dynamics simulations in various molecular environments. Structural and dynamical properties have been analyzed and compared with those experimentally determined. A detailed analysis of hydrogen bonds is reported.