Piero Procacci

Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules

Dario Vassetti, Marco Pagliai, Piero Procacci · Journal of Chemical Theory and Computation · 2019 · 273 citations · Full text

Engineering, Solvation Free Energy, Automated Parametrization +13

Stacking and T-shape Competition in Aromatic−Aromatic Amino Acid Interactions

Riccardo Chelli, Francesco Luigi Gervasio, Piero Procacci et al. · Journal of the American Chemical Society · 2002 · 263 citations

Identification of potential binders of the main protease 3CLpro of the COVID-19 via structure-based ligand design and molecular modeling

Marina Macchiagodena, Marco Pagliai, Piero Procacci · Chemical Physics Letters · 2020 · 174 citations · Full text

Structure-based Ligand Design, Biochemistry, Biomolecular Structure Prediction +10

ORAC: A Molecular dynamics program to simulate complex molecular systems with realistic electrostatic interactions

Piero Procacci, Tom Darden, Emanuele Paci et al. · Journal of Computational Chemistry · 1997 · 170 citations

Engineering, Molecular Biology, Computational Chemistry +25

Glycerol condensed phases Part II.A molecular dynamics study of the conformational structure and hydrogen bonding

Riccardo Chelli, Piero Procacci, Gianni Cardini et al. · Physical Chemistry Chemical Physics · 1999 · 141 citations

Engineering, Physicochemical Analysis, Conformational Distribution +12