Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations. - Vanessa Leone; Gianluca Lattanzi; Carla Molteni; Paolo Carloni (PLoS Comput. Biol., 2009)

Insights into the binding of GABA to the insect RDL receptor from atomistic simulations: a comparison of models. - Federico Comitani; Netta Cohen; Jamie Ashby; Dominic Botten; Sarah C. R. Lummis; Carla Molteni (J. Comput. Aided Mol. Des., 2014)

DeepIce: A Deep Neural Network Approach To Identify Ice and Water Molecules. - Maxwell Fulford; Matteo Salvalaglio; Carla Molteni (J. Chem. Inf. Model., 2019)

Dynamics and Interplay of the Binding Pockets in the Glycine Receptor. - Guangpeng Xue; Jacob Adam Clark; Cambrin Kemble-Diaz; Alessandro Crnjar; Carla Molteni (J. Chem. Inf. Model., 2025)