Luigi Capoferri

Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition between EGFR-Cysteine 797 and N-(4-Anilinoquinazolin-6-yl) Acrylamide

Alessio Lodola, Silvia Rivara, Marco Mor, 2015, J. Chem. Inf. Model..

eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, 2017, Journal of Cheminformatics.

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

Ferran Sanz, Manuel Pastor, Floriane Montanari, 2015, Molecular informatics.

Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

Luigi Capoferri, C. Ruben Vosmeer, Nico P. E. Vermeulen, 2016, Journal of Molecular Modeling.

Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation

Daan P. Geerke, Luigi Capoferri, Manuel Pastor, 2015, PloS one.

Application of engineered cytochrome P450 mutants as biocatalysts for the synthesis of benzylic and aromatic metabolites of fenamic acid NSAIDs.

Nico P E Vermeulen, Luigi Capoferri, Harini Venkataraman, 2014, Bioorganic & medicinal chemistry.

Insights into regioselective metabolism of mefenamic acid by cytochrome P450 BM3 mutants through crystallography, docking, molecular dynamics, and free energy calculations

Lars Olsen, Nico P E Vermeulen, Flemming Steen Jørgensen, 2016, Proteins.

Exploiting Free-Energy Minima to Design Novel EphA2 Protein-Protein Antagonists: From Simulation to Experiment and Return.

Daniele Pala, Paola Vicini, Matteo Incerti, 2016, Chemistry.