Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 7, Issue 4, Pages 1189-1197Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct100626x
Keywords
-
Funding
- NSF [MCB-0845216]
- University of Pittsburgh
Ask authors/readers for more resources
Atomically detailed views of molecular recognition events are of great interest to a variety of research areas in biology and chemistry. Here., we apply the weighted ensemble path sampling approach to improve the efficiency of explicit solvent molecular dynamics (MD) simulations in sampling molecular association events between two methane molecules, Na+ and Cl- ions, methane and benzene, and the K+ ion and 18-crown-6 ether. Relative to brute force simulation, we obtain efficiency gains of at least 300 and 1100-fold for the most challenging system, K+/18-crown-6 ether, in terms of sampling the association rate constant k and distribution of time: required to traverse transition paths, respectively. Our results indicate that weighted ensemble sampling is likely to allow for even greater efficiencies for more complex systems with higher barriers to molecular association.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available