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

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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

Autori
Marina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, Guido Guarnieri, Francesco Iannone, Piero Procacci
Parole chiave (Tematica)
Energy Calculations Nonequilibrium SARS-CoV-2 Virtual Double-System-Single-Box
Data pubblicazione
16/11/2020
Fonte
J. Chem. Theory Comput., (2020) 2020, 16, 11, 7160–7172. I.F 2019: 5.011. DOI:10.1021/acs.jctc.0c00634