Protein-folding simulations in generalized ensembles

David Fuks, Simon Dorfman, Vlad Liubich, Larisa Kutsenko

Research output: Contribution to journalConference articlepeer-review

8 Scopus citations


We demonstrate that modern simulation techniques such as the generalized-ensemble approach allow one to study secondary structure formation and folding in peptides and small proteins. Two systems are investigated. For the simple artificial peptide, Ala10-Gly5-Ala10, we research the relation between helix formation and folding. The 36-residue villin headpiece peptide HP-36 is used to study the structure prediction of proteins with our techniques.

Original languageEnglish
Pages (from-to)1515-1521
Number of pages7
JournalInternational Journal of Quantum Chemistry
Issue number4-5
StatePublished - 15 Nov 2002
EventProceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology and Pharmacology - St. Augustine, FL, United States
Duration: 23 Feb 20021 Mar 2002


  • Generalized-ensemble simulations
  • Helix-coil transition
  • Protein-folding problem
  • Structure prediction

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Protein-folding simulations in generalized ensembles'. Together they form a unique fingerprint.

Cite this