Computer-Chemie-Centrum

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 Profiling charge transport: A new computational approach (2023) Maqboul I Journal article Sensitized Singlet Fission in Rigidly Linked Axial and Peripheral Pentacene-Subphthalocyanine Conjugates (2023) Gotfredsen H, Thiel D, Greißel P, Chen L, Krug M, Papadopoulos I, Ferguson MJ, et al. Journal article Comparison of Empirical Zn2+ Models in Protein–DNA Complexes (2023) Volkenandt S, Imhof P Journal article How deeply should we analyze non-covalent interactions? (2023) Clark T Journal article A specific MNDO parameterization for water (2023) Hennemann M, Clark T Journal article Driving the quadricyclane-to-norbornadiene isomerization by charge separation with perylenediimide as electron acceptor (2023) Zika W, Leng A, Weiß R, Pinter S, Schüßlbauer C, Clark T, Hirsch A, Guldi DM Journal article