Computer-Chemie-Centrum

Investigating allosteric effects on the functional dynamics of beta 2-adrenergic ternary complexes with enhanced-sampling simulations (2017) Saleh N, Saladino G, Gervasio FL, 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 Choosing the right nanoparticle size-designing novel ZnO electrode architectures for efficient dye-sensitized solar cells (2017) Pfau M, Kunzmann A, Segets D, Peukert W, Wallace GG, Officer DL, Clark T, et al. Journal article, Original article Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner (2017) Esterhuysen C, Heßelmann A, Clark T Journal article Identification of the Beer Component Hordenine as Food-Derived Dopamine D2 Receptor Agonist by Virtual Screening a 3D Compound Database. (2017) Sommer T, Hübner H, El Kerdawy A, Gmeiner P, Pischetsrieder M, Clark T Journal article, Original article Directional Charge-Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films (2017) Medina DD, Petrus ML, Jumabekov AN, Margraf J, Weinberger S, Rotter JM, Clark T, Bein T Journal article Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes (2017) Hitzenberger J, Dral PO, Meinhardt U, Clark T, Thiel W, Kivala M, Drewello 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 Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory (2017) Sharapa D, Margraf JT, Heßelmann A, Clark T Journal article Redox behavior and biological properties of ferrocene bearing porphyrins (2017) Lippert R, Shubina T, Vojnovic S, Pavic A, Veselinovic J, Nikodinovic-Runic J, Stankovic N, Ivanovic-Burmazovic I Journal article, Original article