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 Correspondence between the reaction force minimum and the onset of abrupt variations of the kinetic and potential energies in bond dissociation and formation (2024) Politzer P, Gutiérrez-Oliva S, Clark T, Murray JS Journal article The small molecule activator S3969 stimulates the epithelial sodium channel by interacting with a specific binding pocket in the channel's β-subunit (2024) Sure F, Einsiedel J, Gmeiner P, Duchstein P, Zahn D, Korbmacher C, Ilyaskin A 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 Regioisomerism in Thienothiophene-Based Covalent Organic Frameworks─A Tool for Band-Gap Engineering (2024) Guntermann R, Frey L, Biewald A, Hartschuh A, Clark T, Bein T, Medina DD 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 Simultaneous Inside and Outside Functionalization of Single-Walled Carbon Nanotubes (2024) Kraus J, Meingast L, Hald J, Beil SB, Biskupek J, Ritterhoff C, Gsänger S, et al. 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