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
Marina Macchiagodena, Marco Pagliai, Maurice Karrenbrock, Guido Guarnieri, F. Iannone, Piero Procacci
Abstract
inhibition, which may constitute possible lead compounds for the development of antiviral agents in Covid-19 treatment.
Topics & Concepts
Docking (animal)ChemistryContext (archaeology)Protein Data Bank (RCSB PDB)Non-equilibrium thermodynamicsLigand (biochemistry)Computational chemistryBiophysicsStereochemistryPhysicsBiochemistryReceptorThermodynamicsBiologyPaleontologyNursingMedicineComputational Drug Discovery MethodsProtein Structure and Dynamicsthermodynamics and calorimetric analyses