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Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD

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https://hal.univ-lorraine.fr/hal-03603209
Contributor : François Dehez Connect in order to contact the contributor
Submitted on : Wednesday, March 9, 2022 - 4:55:23 PM
Last modification on : Friday, April 1, 2022 - 4:00:37 PM

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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⟩

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