Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual-Topology Free-Energy Perturbation Approach in NAMD - Université de Lorraine
Journal Articles Journal of Chemical Information and Modeling Year : 2019

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

Submitted on : Wednesday, March 9, 2022-4:55:23 PM

Last modification on : Tuesday, December 3, 2024-3:14:03 PM

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hal-03603209 , version 1 (09-03-2022)

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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, 2019, 59 (9), pp.3794--3802. ⟨10.1021/acs.jcim.9b00362⟩. ⟨hal-03603209⟩

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