scholarly journals 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

2020 ◽  
Vol 16 (11) ◽  
pp. 7160-7172
Author(s):  
Marina Macchiagodena ◽  
Marco Pagliai ◽  
Maurice Karrenbrock ◽  
Guido Guarnieri ◽  
Francesco Iannone ◽  
...  
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Main Protease ◽  
Double System ◽  
Binding Free Energy Calculations ◽  
Absolute Binding Free Energy

Covalent and non-covalent binding free energy calculations for peptidomimetic inhibitors of SARS-CoV-2 main protease

2021 ◽  
Author(s):  
Ernest Awoonor-Williams ◽  
Abd Al-Aziz A. Abu-Saleh
Keyword(s):  
Free Energy ◽  
Binding Free Energy ◽  
Covalent Binding ◽  
Free Energy Calculations ◽  
Total Binding Energy ◽  
Energy Calculations ◽  
Main Protease ◽  
Covalent Inhibitors ◽  
Binding Free Energy Calculations ◽  
Absolute Binding Free Energy

This work employs rigorous absolute binding free energy calculations and QM/MM methods to calculate the total binding energy of two recently crystallized peptidomimetic covalent inhibitors of the SARS-CoV-2 Mpro target.

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