Computer-aided, systematic search of peptide conformations constrained by NMR data

Biochem Biophys Res Commun. 1986 Jan 29;134(2):907-14. doi: 10.1016/s0006-291x(86)80506-x.

Abstract

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.

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • Magnetic Resonance Spectroscopy / methods*
  • Oligopeptides
  • Peptides, Cyclic*
  • Protein Conformation*
  • Software

Substances

  • Oligopeptides
  • Peptides, Cyclic