Journal of Chemical Information and Modeling
Journal Abbreviation: J CHEM INF MODEL
ISSN: 1549-9596
eISSN: 1549-960X
Publisher: American Chemical Society
Publications (21)
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
Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin (2016)
Hänsele E, Saleh N, Read CM, Banting L, Whitley DC, Clark T
Journal article