EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning (2024) Gryn’ova G, Bereau T, Müller C, Friederich P, Wade RC, Nunes-Alves A, Soares TA, Merz K Journal article Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor (2024) Calderon Reyes J, Ibrahim P, Gobbo D, Gervasio FL, Clark T Journal article Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors (2024) Calderón JC, Plut E, Keller M, Cabrele C, Reiser O, Gervasio FL, Clark T Journal article Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action (2023) Calderon Reyes J, Ibrahim P, Gobbo D, Gervasio FL, Clark T Journal article General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor (2023) Calderon Reyes J, Ibrahim P, Gobbo D, Gervasio FL, Clark T Journal article Kinematic Vibrational Entropy Assessment and Analysis of SARS CoV-2 Main Protease (2022) Chen X, Leyendecker S, van den Bedem H Journal article Universal Activation Index for Class A GPCRs (2019) Ibrahim P, Wifling D, Clark T Journal article Propagation of Holes and Electrons in Metal-Organic Frameworks (2019) Kriebel M, Hennemann M, Beierlein F, Medina DD, Bein T, Clark T Journal article Kinematic Flexibility Analysis: Hydrogen Bonding Patterns Impart a Spatial Hierarchy of Protein Motion (2018) Budday D, Leyendecker S, van den Bedem H Journal article, Original article The hpCADD NDDO Hamiltonian: Parametrization (2017) Thomas HB, Hennemann M, Kibies P, Hoffgaard F, Guessregen S, Hessler G, Kast SM, Clark T Journal article