34 citations · 90 across the 4 of their papers we have counts for
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q-bio.BM2020★ 28 cited
Inhibition of the Main Protease 3CL-pro of the Coronavirus Disease 19 via Structure-Based Ligand Design and Molecular Modeling
Marina Macchiagodena, Marco Pagliai, Piero Procacci
We have applied a computational strategy, based on the synergy of virtual screening, docking and molecular dynamics techniques, aimed at identifying possible lead compounds for the…
q-bio.BM2016
I. Dissociation free energies in drug-receptor systems via non equilibrium alchemical simulations: theoretical framework
Piero Procacci
In this contribution I critically revise the alchemical reversible approach in the context of the statistical mechanics theory of non covalent bonding in drug receptor systems. I s…