Computer-Chemie-Centrum

A π-stacked porphyrin-fullerene electron donor-acceptor conjugate that features a surprising frozen geometry (2012) Ciammaichella A, Dral P, Clark T, Tagliatesta P, Sekita M, Guldi DM Journal article, Original article Application of information theory to feature selection in protein docking (2012) Othersen O, Stefani A, Huber J, Sticht H Journal article A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals (2012) Ozpinar GA, Beierlein F, Peukert W, Zahn D, Clark T Journal article Structural insight into the prolyl hydroxylase PHD2: A molecular dynamics and DFT study (2012) Wick C, Lanig H, Jäger C, Burzlaff N, Clark T Journal article, Original article Assessment of Popular DFT and Semiempirical Molecular Orbital Techniques for Calculating Relative Transition State Energies and Kinetic Product Distributions in Enantioselective Organocatalytic Reactions (2011) Schenker S, Schneider C, Tsogoeva S, Clark T Journal article Molecular dynamics simulations of the effect of the G-protein and diffusible ligands on the β2-adrenergic receptor (2011) Goetz A, Lanig H, Gmeiner P, Clark T Journal article, Original article Conformation-Dependent QSPR Models: logP(OW) (2011) Mühlbacher M, El Kerdawy A, Kramer C, Hudson B, Clark T Journal article Silicon Lewis Acid Catalyzed [3+2] Cycloaddition Reactions of Hydrazones/Cyclopentadiene: Mild Access to Pyrazolidine Derivatives (2011) Zamfir A, Schenker S, Bauer W, Clark T, Tsogoeva S Journal article Understanding the Reactivity of Acyl Anion Equivalents: The Epoxide Ring Opening Case (2011) Eger WA, Grange RL, Schill H, Goumont R, Clark T, Williams CM Journal article Using Spherical Harmonic Surface Property Representations for Ligand-Based Virtual Screening (2011) Perez-Nueno VI, Venkatraman V, Mavridis L, Clark T, Ritchie DW Journal article