58 citations · 210 across the 8 of their papers we have counts for
8 papers
SAMPL9 blind predictions using nonequilibrium alchemical approaches
Piero Procacci, Guido Guarnieri
We present our blind predictions for the Statistical Assessment of the Modeling of Proteins and Ligands (SAMPL), 9th challenge, focusing on binding of WP6 (carboxy-pillar[6]arene)…
Market structure dynamics during COVID-19 outbreak
Pier Francesco Procacci, Carolyn E. Phelan, Tomaso Aste
In this note, we discuss the impact of the COVID-19 outbreak from the perspective of the market-structure. We observe that the US market-structure has dramatically changed during t…
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…
Forecasting market states
Pier Francesco Procacci, Tomaso Aste
We propose a novel methodology to define, analyze and forecast market states. In our approach market states are identified by a reference sparse precision matrix and a vector of ex…
Statistical thermodynamic basis in drug-receptor interactions: double annihilation and double decoupling alchemical theories, revisited
Piero Procacci
Alchemical theory is emerging as a promising tool in the context of molecular dynamics simulations for drug discovery projects. In this theoretical contribution, I revisit the stat…
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…