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.
- Conformational analysis
- Genetic algorithm
- Monte Carlo simulations
ASJC Scopus subject areas
- Analytical Chemistry
- Process Chemistry and Technology
- Computer Science Applications