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

Junmei Wang, Tingjun Hou, Lirong Chen, Xiaojie Xu

Research output: Contribution to journalArticle

21 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)347-351
Number of pages5
JournalChemometrics and Intelligent Laboratory Systems
Issue number1-2
StatePublished - Jan 18 1999



  • Conformational analysis
  • Genetic algorithm
  • Monte Carlo simulations
  • Peptide

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Process Chemistry and Technology
  • Spectroscopy
  • Computer Science Applications

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