Computer-aided, systematic search of peptide conformations constrained by NMR data.
A computer program has been developed which allows exhaustive exploration of the conformation of medium sized rings (8 to 22-membered). This program provides for inclusion of experimental data from NMR measurements in the form of dihedral angles estimated by the Karplus equation and NOE close contacts. A brief description of the principles used in the program to provide high efficiency are given as is a discussion of the application of this program to a cyclic hexapeptide somatostatin analogue.
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D009842:Oligopeptides; D010456:Peptides, Cyclic; D011487:Protein Conformation; D012984:Software
D009842:Oligopeptides; D010456:Peptides, Cyclic