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

An effective hybrid single-dual topology protocol is designed for the calculation of relative binding affinities of small ligands to a receptor. The protocol was developed as an expansion of the NAMD molecular dynamics program, which exclusively supports a dual-topology framework for relative alchem...

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Библиографические подробности
Опубликовано в: :J Chem Inf Model
Главные авторы: Jiang, Wei, Chipot, Christophe, Roux, Benoît
Формат: Artigo
Язык:Inglês
Опубликовано: 2019
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC7007809/
https://ncbi.nlm.nih.gov/pubmed/31411473
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00362
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