Title

Parallel tempering simulations of HP-36

Document Type

Article

Publication Date

8-15-2003

Abstract

We report results from all-atom Monte Carlo simulations of the 36-residue villin headpiece subdomain HP-36. Protein-solvent interactions are approximated by an implicit solvent model. The parallel tempering is used to overcome the problem of slow convergence in low-temperature protein simulations. Our results show that this technique allows one to sample native-like structures of small proteins and points out the need for improved energy functions. © 2003 Wiley-Liss, Inc.

Publication Title

Proteins: Structure, Function and Genetics

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