Journal of Chemical Information and Modeling

Journal Abbreviation: J CHEM INF MODEL
ISSN: 1549-9596
eISSN: 1549-960X
Publisher: American Chemical Society

Publications (23)

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Unpublished / Preprint

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Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor (2024) Calderón 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) Calderón 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) Calderón 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 An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands (2017) Saleh N, Ibrahim P, Saladino G, Gervasio FL, Clark T Journal article
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