Vittorio Limongelli

Funnel metadynamics as accurate binding free-energy method

Vittorio Limongelli, Massimiliano Bonomi, Michele Parrinello · Proceedings of the National Academy of Sciences · 2013 · 417 citations · Full text

Drug Target, Physics, Biochemistry +14

Kinetics of protein–ligand unbinding: Predicting pathways, rates, and rate-limiting steps

Pratyush Tiwary, Vittorio Limongelli, Matteo Salvalaglio et al. · Proceedings of the National Academy of Sciences · 2015 · 383 citations · Full text

Protein–ligand binding with the coarse-grained Martini model

Paulo C. T. Souza, Sebastian Thallmair, Paolo Conflitti et al. · Nature Communications · 2020 · 235 citations · Full text

Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations

Rodrigo Casasnovas, Vittorio Limongelli, Pratyush Tiwary et al. · Journal of the American Chemical Society · 2017 · 224 citations · Full text

Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition

Vittorio Limongelli, Massimiliano Bonomi, Luciana Marinelli et al. · Proceedings of the National Academy of Sciences · 2010 · 221 citations · Full text

Molecular Docking, Molecular Pharmacology, Medicinal Chemistry +13