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)

Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors. - Jacqueline C. Calderón; Eva Plut; Max Keller; Chiara Cabrele; Oliver Reiser; Francesco L. Gervasio; Timothy Clark (J. Chem. Inf. Model., 2024)