Improved sampling methods for molecular simulation.
Molecular simulation has broad application in the biological sciences. One of the greatest challenges in molecular simulation is the limited conformational sampling due to slow barrier crossing on the rugged energy landscape of complex biomolecules and to the relatively short simulation time. Many enhanced sampling techniques have been developed over the years to alleviate this problem. Significant progress has been made in the past couple of years, with emerging methods targeting specific aspects of the potential energy surface and new variants of the replica exchange method.
Lei
Hongxing
H
UC Davis Genome Center and Department of Applied Science, University of California, Davis, CA 95616, USA.
Duan
Yong
Y
D003198:Computer Simulation; D008958:Models, Molecular; D046912:Multiprotein Complexes / Q000737:chemistry; D011506:Proteins / Q000737:chemistry; D049490:Systems Biology / Q000379:methods
D046912:Multiprotein Complexes; D011506:Proteins