Publications [#235052] of Weitao Yang

Journal Articles
  1. Hu, H; Yang, W, Dual-topology/dual-coordinate free-energy simulation using QM/MM force field., The Journal of Chemical Physics, vol. 123 no. 4 (July, 2005), pp. 041102 [16095339], [doi] .

    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.