Efficient Sampling of Protein Structures by Model Hopping

Wooseop Kwak and Ulrich H. E. Hansmann
Phys. Rev. Lett. 95, 138102 – Published 22 September 2005

Abstract

We introduce a novel simulation method, model hopping, that enhances sampling of low-energy configurations in complex systems. The approach is illustrated for a protein-folding problem. Thermodynamic quantities of proteins with up to 46 residues are evaluated from all-atom simulations with this method.

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  • Received 5 April 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.138102

©2005 American Physical Society

Authors & Affiliations

Wooseop Kwak* and Ulrich H. E. Hansmann

  • Department of Physics, Michigan Technological University, Houghton, Michigan 49931-1295, USA

  • *Electronic address: wkwak@mtu.edu
  • Electronic address: hansmann@mtu.edu

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Issue

Vol. 95, Iss. 13 — 23 September 2005

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