Simulations of a small protein in a specifically designed generalized ensemble
Document Type
Article
Publication Date
1-1-2004
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 [Formula presented] to the experimentally determined structure are observed. © 2004 The American Physical Society.
Publication Title
Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Recommended Citation
Hansmann, U.
(2004).
Simulations of a small protein in a specifically designed generalized ensemble.
Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics,
70(1), 4.
http://doi.org/10.1103/PhysRevE.70.012902
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/10072