Computer-Chemie-Centrum (CCC)

The hpCADD NDDO Hamiltonian: Parametrization (2017) Thomas HB, Hennemann M, Kibies P, Hoffgaard F, Guessregen S, Hessler G, Kast SM, Clark T Journal article Differences between G-Protein-Stabilized Agonist-GPCR Complexes and their Nanobody-Stabilized Equivalents (2017) Saleh N, Ibrahim P, Clark T Journal article Radical Arylation of Anilines and Pyrroles via Aryldiazotates (2017) Hofmann J, Gans E, Clark T, Heinrich M Journal article On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60 (2017) Dral P, Clark T Journal article Charge-Gating Dibenzothiophene-S,S-dioxide Bridges in Electron Donor-Bridge-Acceptor Conjugates (2017) Yzambart G, Zieleniewska A, Bauroth S, Clark T, Bryce MR, Guldi DM Journal article G-Protein coupled receptors: answers from simulations (2017) Clark T Journal article Unified model for singlet fission within a non-conjugated covalent pentacene dimer (2017) Basel B, Zirzlmeier J, Hetzer C, Phelan BT, Krzyaniak MD, Seelam RR, Brana Coto P, et al. Journal article Porphyrin Donor and Tunable Push-Pull Acceptor ConjugatesExperimental Investigation of Marcus Theory (2017) Reekie TA, Sekita M, Urner LM, Bauroth S, Ruhlmann L, Gisselbrecht JP, Boudon C, et al. Journal article 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