Journal of Chemical Information and Modeling

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

Publications (22)

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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 Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution (2017) Haensele E, Mele N, Miljak M, Read CM, Whitley DC, Banting L, Delepee C, et al. Journal article
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