Dario Vassetti

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 · 289 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17

Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison between the SMD, VASPsol and FDPB models

Ismail Can Oğuz, Dario Vassetti, Frédèric Labat · Theoretical Chemistry Accounts · 2021 · 25 citations

Natural Sciences, Chemistry, Materials Science +15

Imidazole in Aqueous Solution: Hydrogen Bond Interactions and Structural Reorganization with Concentration

Marco Pagliai, Giada Funghi, Dario Vassetti et al. · The Journal of Physical Chemistry B · 2019 · 16 citations · Full text

Natural Sciences, Biophysics, Chemistry +17

Analytical calculation of the solvent‐accessible surface area and its nuclear gradients by stereographic projection: A general approach for molecules, polymers, nanotubes, helices, and surfaces

Dario Vassetti, Bartolomeo Civalleri, Frédèric Labat · Journal of Computational Chemistry · 2020 · 11 citations

Natural Sciences, Chemistry, Physics +17