All-atom generalized-ensemble simulations of small proteins
Document Type
Conference Proceeding
Publication Date
5-2004
Department
Department of Physics
Abstract
We give an overview of some generalized-ensemble techniques that have proven successful in all-atom simulations of proteins. We show that these techniques enable efficient investigations of secondary structure formation and folding in peptides and small proteins. Results are presented for various alanine-based artificial peptides and a small protein, the 36-residued villin headpiece subdomain (HP-36). Our results indicate that all-atom simulations of proteins may be more restricted by the accuracy of the present energy functions than by the efficiency of the search algorithms.
Publication Title
Journal of Molecular Graphics and Modelling
Recommended Citation
Kinnear, B.,
Jarrold, M.,
&
Hansmann, U.
(2004).
All-atom generalized-ensemble simulations of small proteins.
Journal of Molecular Graphics and Modelling,
22(5), 397-403.
http://doi.org/10.1016/j.jmgm.2003.12.006
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/6763
