Computer-Chemie-Centrum

Classification of substances by health hazard using deep neural networks and molecular electron densities (2024) Singh S, Zeh G, Freiherr J, Bauer T, Türkmen I, Grasskamp AT Journal article 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 Intramolecular Triplet Diffusion Facilitates Triplet Dissociation in a Pentacene Hexamer (2024) Greißel P, Thiel D, Gotfredsen H, Chen L, Krug M, Papadopoulos I, Miskolzie M, et al. 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 Controlling Interchromophore Coupling in Diamantane-Linked Pentacene Dimers To Create a “Binary” Pair (2024) Greißel P, Schroeder ZW, Thiel D, Ferguson MJ, Clark T, Guldi DM, Tykwinski RR Journal article Identification and quantification of kukoamine A and kukoamine B as novel μ-opioid receptor agonists in potato and other solanaceous plants (2023) Saller J, List C, Hübner H, Gmeiner P, Clark T, Pischetsrieder M 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 Tetracene Dimers: A Platform for Intramolecular Down- and Up-conversion (2023) Bo Y, Hou Y, Thiel D, Weiß R, Clark T, Ferguson MJ, Tykwinski RR, Guldi DM Journal article Protonation-State Dependence of Hydration and Interactions in the Two Proton-Conducting Channels of Cytochrome c Oxidase (2023) Gorriz RF, Volkenandt S, Imhof P 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