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Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics.
Journal article

Free-energy landscape for beta hairpin folding from combined parallel tempering and metadynamics.

  • Bussi G Computational Science, Department of Chemistry and Applied Biosciences, Eidgenössische Technische Hochschule Zürich, c/o USI Campus, Via Buffi 13, CH-6900 Lugano, Switzerland. gbussi@ethz.ch
  • Gervasio FL
  • Laio A
  • Parrinello M
  • 2006-10-13
Published in:
  • Journal of the American Chemical Society. - 2006
Algorithms
Computer Simulation
Hydrogen Bonding
Peptides
Protein Conformation
Protein Folding
Protein Structure, Secondary
Thermodynamics
Water
English We develop a new free-energy method, based on the combination of parallel tempering and metadynamics, and apply this method to the calculation of the free-energy landscape of the folding beta hairpin in explicit water. We show that the combined method greatly improves the performance of both parallel tempering and metadynamics. In particular, we are able to sample the high free-energy regions, which are not accessible with conventional parallel tempering. We use our results to calculate the difference in entropy and enthalpy between the folded and the unfolded state and to characterize the most populated configurations in the relevant free-energy basins.
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/67263
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