Conformational analysis of peptides using Monte Carlo simulations combined with the genetic algorithm

Abstract

In this paper, genetic algorithm (GA) was used to both sample the conformational spaces and thoroughly search the global conformations of peptides. δ-conotoxin PVIA, a peptide of 29 amino acids, was used to test our procedure. The results indicated that this procedure could not only successfully explore a set of the conformational spaces using a hybrid Monte Carlo simulations/GA minimization but also find the global conformations for most of peptides using pure GA minimization.