An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands. - Noureldin Saleh; Passainte Ibrahim; Giorgio Saladino; Francesco L. Gervasio; Timothy Clark (J. Chem. Inf. Model., 2017)

Universal Activation Index for Class A GPCRs. - Passainte Ibrahim; David Wifling; Timothy Clark (J. Chem. Inf. Model., 2019)

General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor. - Jacqueline C. Calderón; Passainte Ibrahim; Dorothea Gobbo; Francesco Luigi Gervasio; Timothy Clark (J. Chem. Inf. Model., 2023)

Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action. - Jacqueline C. Calderón; Passainte Ibrahim; Dorothea Gobbo; Francesco Luigi Gervasio; Timothy Clark (J. Chem. Inf. Model., 2023)

Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor. - Jacqueline C. Calderón; Passainte Ibrahim; Dorothea Gobbo; Francesco Luigi Gervasio; Timothy Clark (J. Chem. Inf. Model., 2024)