Marco Pagliai

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

Hydrogen bond dynamics in liquid methanol

Marco Pagliai, Gianni Cardini, Roberto Righini et al. · The Journal of Chemical Physics · 2003 · 180 citations

Engineering, Weak H Bond, Methanol +17

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

The Vibrational Spectrum of Fullerene C₆₀

Vincenzo Schettino, Marco Pagliai, Lucia Ciabini et al. · The Journal of Physical Chemistry A · 2001 · 140 citations

Improved Dft Calculation, Silent Modes, Luminescence Spectra +13

SERS, XPS, and DFT Study of Adenine Adsorption on Silver and Gold Surfaces

Marco Pagliai, Stefano Caporali, Maurizio Muniz‐Miranda et al. · The Journal of Physical Chemistry Letters · 2012 · 116 citations

Materials Science, Engineering, Metal Nanoparticles +15