Parallel tempering simulations of HP-36.

We report results from all-atom Monte Carlo simulations of the 36-residue villin head- piece 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 simula- tions. 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. Proteins 2003;52:436 - 445. © 2003 Wiley-Liss, Inc.