Molecular dynamics simulation in vacuo and in solution of [Aib5,6-D-Ala8] cyclolinopeptide A: a conformational and comparative study

M Saviano; F Rossi; V Pavone; B Di Blasio; C Pedone

doi:10.1080/07391102.1992.10507978

Molecular dynamics simulation in vacuo and in solution of [Aib5,6-D-Ala8] cyclolinopeptide A: a conformational and comparative study

J Biomol Struct Dyn. 1992 Jun;9(6):1045-60. doi: 10.1080/07391102.1992.10507978.

Authors

M Saviano¹, F Rossi, V Pavone, B Di Blasio, C Pedone

Affiliation

¹ Centro di Studio di Biocristallografia del C.N.R., Dipartimento di Chimica, Napoli, Italy.

PMID: 1637502
DOI: 10.1080/07391102.1992.10507978

Abstract

The conformation of a Cyclolinopeptide A analogue, c-(Pro-Pro-Phe-Phe-Aib-Aib-Ile-D-Ala-Val), has been investigated by means of molecular dynamics simulations, in various molecular environments. The molecular dynamics results are compared with that obtained for Cyclolinopeptide A and a detailed analysis of the different behaviour for the two compounds is reported. A complete analysis of hydrogen bonds is presented.

Publication types

Comparative Study
Research Support, Non-U.S. Gov't

MeSH terms

Amino Acid Sequence
Hydrogen Bonding
Linseed Oil / chemistry*
Models, Molecular
Molecular Sequence Data
Peptides, Cyclic / chemistry*
Protein Conformation*
Solutions
Structure-Activity Relationship
X-Ray Diffraction

Substances

Peptides, Cyclic
Solutions
cyclolinopeptide A
Linseed Oil