Wei Jiang, Christophe Chipot, Benoit Roux. Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD.
Journal of Chemical Information and Modeling, American Chemical Society, 2019, 59 (9), pp.3794--3802.
⟨10.1021/acs.jcim.9b00362⟩.
⟨hal-03603209⟩