Simulations of a small protein in a specifically designed generalized ensemble
- 15 July 2004
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review E
- Vol. 70 (1), 012902
- https://doi.org/10.1103/physreve.70.012902
Abstract
We describe a variant of the generalized-ensemble approach that allows faster simulations for special classes of proteins. We test this technique for an all-atom model of the 36-residue protein HP-36. The dependence of various thermodynamic quantities on small modifications of the solvent representation is explored. Configurations with a root-mean square deviation of less than to the experimentally determined structure are observed. DOI: http://dx.doi.org/10.1103/PhysRevE.70.012902 © 2004 The American Physical Society
Keywords
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