Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.
We have developed a dual-topology/dual-coordinate free-energy simulation method for use with a QM/MM force field. By combining two parallel processes into one alchemical process, we are able to compute the double free-energy difference (delta deltaF) within a single simulation, which eliminates half of the expensive quantum-mechanical simulation in general. The method has been tested in computing the solvation free-energy differences of several molecular pairs and shows close agreement with experimental results.
Hu
Hao
H
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
Yang
Weitao
W
D003198:Computer Simulation; D008956:Models, Chemical; D011789:Quantum Theory