Energy landscape paving simulations of the trp-cage protein.
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.
Schug
Alexander
A
Institute for Nanotechnology, Forschungszentrum Karlsruhe, P.O. Box 3640, 76021 Karlsruhe, Germany. schug@int.fzk.de
Wenzel
Wolfgang
W
Hansmann
Ulrich H E
UH