Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

[Image: see text] In the context of drug–receptor binding affinity calculations using molecular dynamics techniques, we implemented a combination of Hamiltonian replica exchange (HREM) and a novel nonequilibrium alchemical methodology, called virtual double-system single-box, with increased accuracy...

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Detalles Bibliográficos
Autores principales: Macchiagodena, Marina, Pagliai, Marco, Karrenbrock, Maurice, Guarnieri, Guido, Iannone, Francesco, Procacci, Piero
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8015232/
https://www.ncbi.nlm.nih.gov/pubmed/33090785
http://dx.doi.org/10.1021/acs.jctc.0c00634

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