Energy landscape paving simulations of the trp-cage protein
Document Type
Article
Publication Date
5-15-2005
Abstract
We evaluate the efficiency of multiple variants of energy landscape paving in all-atom simulations of the trp-cage protein using a recently developed new force field. Especially, we introduce a temperature-free variant of the method and demonstrate that it allows a fast scanning of the energy landscape. Nativelike structures are found in less time than by other techniques. The sampled low-energy configurations indicate a funnel-like energy landscape. © 2005 American Institute of Physics.
Publication Title
Journal of Chemical Physics
Recommended Citation
Schug, A.,
Wenzel, W.,
&
Hansmann, U.
(2005).
Energy landscape paving simulations of the trp-cage protein.
Journal of Chemical Physics,
122(19).
http://doi.org/10.1063/1.1899149
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8840