Computer-Chemie-Centrum (CCC)

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 Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action (2023) Calderon 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) Calderon Reyes J, Ibrahim P, Gobbo D, Gervasio FL, Clark T Journal article Profiling charge transport: A new computational approach (2023) Maqboul I Journal article