Computer-Chemie-Centrum (CCC)

Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine-Vasopressin (2016) Hänsele E, Saleh N, Read CM, Banting L, Whitley DC, Clark T Journal article A Three-Site Mechanism for Agonist/Antagonist Selective Binding to Vasopressin Receptors (2016) Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Santos JSDO, et al. Journal article Spontaneous butenolide ring formation of pregnane-21-O-malonyl hemiesters under mild reaction conditions is facilitated by the 14β-hydroxy group present in all natural cardenolides (2016) Maia de Pádua R, Meitinger N, Hennemann M, Schebitz P, Waibel R, Löber S, Gmeiner P, et al. Journal article, Original article Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks (2016) Ascherl L, Sick T, Margraf J, Lapidus SH, Calik M, Hettstedt C, Karaghiosoff K, et al. Journal article Optically Active P-5-Deltacyclenes: A Unique Cage-Inversion Reaction and Some Transition-Metal Complexes of the Rearranged Cage (2016) Höhn C, Bauer W, Heinemann FW, Torrell SH, Keller I, Rohwer L, Shubina T, Zenneck U Journal article Comparative MD Simulations Indicate a Dual Role for Arg132(3.50) in Dopamine-Dependent D2R Activation (2016) Kling R, Clark T, Gmeiner P Journal article, Original article A Stable Crystalline Triarylphosphine Oxide Radical Anion (2016) Schaub T, Zolnhofer E, Halter D, Shubina T, Hampel F, Meyer K, Kivala M Journal article Multi-Scale Modelling of Deformation and Fracture in a Biomimetic Apatite-Protein Composite: Molecular-Scale Processes Lead to Resilience at the μm-Scale (2016) Zahn D, Duchstein P Journal article Using carbon nanodots as inexpensive and environmentally friendly sensitizers in mesoscopic solar cells (2016) Margraf J, Lodermeyer F, Strauß V, Haines P, Walter J, Peukert W, Costa RD, et al. Journal article, Original article From benzodithiophene to diethoxy-benzodithiophene covalent organic frameworks-structural investigations (2016) Lohse MS, Rotter JM, Margraf J, Werner V, Becker M, Herbert S, Knochel P, et al. Journal article, Original article