Parallel tempering simulations of HP‐36
- 7 July 2003
- journal article
- research article
- Published by Wiley in Proteins-Structure Function and Bioinformatics
- Vol. 52 (3) , 436-445
- https://doi.org/10.1002/prot.10351
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. Proteins 2003;52:436–445.Keywords
Funding Information
- National Science Foundation (CHE-9981874)
- National Science Council of the Republic of China (91-2112-M001-056)
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