All-atom generalized-ensemble simulations of small proteins
Document Type
Conference Proceeding
Publication Date
5-1-2004
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. © 2003 Elsevier Inc. All rights reserved.
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