Molecular dynamics simulation of the ligand binding domain of mGluR1 in response to agonist and antagonist binding. - Gabriele Costantino; Antonio Macchiarulo; Maxim Belenikin; Roberto Pellicciari (J. Comput. Aided Mol. Des., 2002)

Insights into Phenylalanine Derivatives Recognition of VLA-4 Integrin: From a Pharmacophoric Study to 3D-QSAR and Molecular Docking Analyses. - Antonio Macchiarulo; Gabriele Costantino; Mirco Meniconi; Karin Pleban; Gerhard F. Ecker; Daniele Bellocchi; Roberto Pellicciari (J. Chem. Inf. Model., 2004)

Pharmacophore model for bile acids recognition by the FPR receptor. - Cristina Ferrari; Antonio Macchiarulo; Gabriele Costantino; Roberto Pellicciari (J. Comput. Aided Mol. Des., 2006)

Molecular Dynamics Simulation of the Heterodimeric mGluR2/5HT2A Complex. An Atomistic Resolution Study of a Potential New Target in Psychiatric Conditions. - Agostino Bruno; Antonio Entrena Guadix; Gabriele Costantino (J. Chem. Inf. Model., 2009)

Use of Experimental Design To Optimize Docking Performance: The Case of LiGenDock, the Docking Module of Ligen, a New De Novo Design Program. - Claudia Beato; Andrea Beccari; Carlo Cavazzoni; Simone Lorenzi; Gabriele Costantino (J. Chem. Inf. Model., 2013)

LiGen: A High Performance Workflow for Chemistry Driven de Novo Design. - Andrea Beccari; Carlo Cavazzoni; Claudia Beato; Gabriele Costantino (J. Chem. Inf. Model., 2013)

Unbinding Pathways of VEGFR2 Inhibitors Revealed by Steered Molecular Dynamics. - Anna Maria Capelli; Gabriele Costantino (J. Chem. Inf. Model., 2014)

Integration of Enhanced Sampling Methods with Saturation Transfer Difference Experiments to Identify Protein Druggable Pockets. - Joana Magalhães; Giannamaria Annunziato; Nina Franko; Marco Pieroni; Barbara Campanini; Agostino Bruno; Gabriele Costantino (J. Chem. Inf. Model., 2018)