Paola Costi. Ligand-based discovery of N- 1,3-dioxo-1H,3H-benzo[de]isochromenyl -carboxamide and sulfonamide derivatives as thymidylate synthase A inhibitors. Bioorg Med Chem Lett. Giorgia Brancolini, Daria B.
Kokh, Luigi Calzolai, Rebecca C. Wade and Stefano Corni. Docking of Ubiquitin to Gold Nanoparticles. ACS Nano, B, Habermann, Marino Zerial and Rebecca C.
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Structure, Vlad Cojocaru, Peter J. Winn and Rebecca C. Wade and Maria Paola Costi. Protein-protein interface-binding peptides inhibit the cancer therapy target human thymidylate synthase. USA, , EE Sansom and Rebecca C. PLoS Comput. Salo-Ahen and Rebecca C. The active-inactive transition of human thymidylate synthase: Targeted molecular dynamics simulations.
Proteins, Diffusion of hydrophobin proteins in solution and interactions with a graphite surface. BMC Biophysics, Sundar Raman S. Gopalakrishnan, Rebecca C. Wade and V. Kokh, Rebecca C. Wade and Wolfgang Wenzel. Receptor flexibility in small-molecule docking calculations.
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WIREs Comput. Paolo Mereghetti, Daria B. Andrew McCammon and Rebecca C. Diffusion and association processes in biological systems: theory, computation and experiment. Georgi V. Pachov, Razif R. Gabdoulline and Rebecca C. On the structure and dynamics of the complex of the nucleosome and the linker histone.
Michels, Rebecca C. Tesler, Giuliano Bellapadrona, Daria B. Paolo Mereghetti, Razif R. Costi and Rebecca C. Edda Klipp, Rebecca C. Wade and Ursula Kummer. Biochemical network-based drug-target prediction. Kokh, Stefanio Corni, Peter J. Winn, Martin Hoefling, Key E. Gottschalk and Rebecca C.
Sean I. Goodsell, A. Frangakis, F. Jossinet, Roman A. Laskowski, Michael Nilges, Helen R. Saibil, Andrea Schafferhans, Rebecca C. Wade, Eric Westhof and Art J. Visualization of macromolecular structures. Nature Methods, Olivier Michielin and Rebecca C. Daniela Cardinale, Outi M. Crucicali, E. Homodimeric enzymes as drug targets. Salo-Ahen, G. Battini, Rebecca C. Design and characterization of a mutation outside the active site of human thymidylate synthase that affects ligand binding.
Matthias Stein, Razif R.
Cross-species analysis of the glycolytic pathway by comparison of molecular interaction fields. Protein-surface interactions: challenging experiments and computations. Kinetics of biomacromolecular complex formation: Theory and experiment.
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Stefan Henrich, Outi M. Rippmann, Gabriele Cruciani and Rebecca C. Computational approaches to identifying and characterizing protein binding sites for ligand design. Comparative binding energy analysis for binding affinity and target selectivity prediction. Omics, 13 4 Design, synthesis, and biological evaluation of levoglucosenome-derived ras activation inhibitors.
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ChemMedChem, Pradyuma S. Singh, Hans C. Inorganic Chemistry, Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate. Nature Chem. Wade and Jiri Damborsky. Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.
Razif R. On the contributions of diffusion and thermal activation to electron transfer between phormidium laminosum plastocyanin and cytochrome f: Brownian dynamics simulations with explicit modeling of nonpolar desolvation interactions and electron transfer events.
Computational simulations of protein-protein and protein-nucleic acid association. Nussinov and G. Pachov and Rebecca C. Docking of a linker histone to the nucleosome with flexible linker dnas. Kokh, Bingding Huang, Rebecca C. Wade and Peter J. Modeling of protein adsorption on a metal surface: Brownian dynamics simulations.
A mechanistic model of the cysteine synthase complex. JMB, 1 Anna Feldman-Salit and Rebecca C. Molecular recognition, computation and modeling of. In Encyclopedia of Chemical Biology.
Methodology and campaign design for the evaluation of semantic search tools
Woelkart K. CB receptor ligands from plants. Curr Top Med Chem. Hegermann, S. Halbedel, R. Dumke, J. Regula, R. Gabdoulline, F.
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Mayer, J. Stuelke and R. The acidic, glutamine-rich mpn protein of mycoplasma pneumoniae is surface exposed and covers the complete cell. Microbiology, Weidemann, S. Richter, M. Stein, S. Sahle, R.