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Simulation and molecular modelling


  • D. Schumacher, O. Lemke, J. Helma, L. Gerszonowicz, V. Waller, T. Stoschek, P. M. Durkin, N. Budisa, H. Leonhardt, B. G. Keller,  C. P. R. Hackenberger, “Broad substrate tolerance of tubulin tyrosine ligase enables one-step site-specific enzymatic protein labeling,” Chem Sci,8, 3471–3478 (2017)
  • J. Hanske, S. Aleksić, M. Ballaschk, M. Jurk, E. Shanina, M. Beerbaum, P. Schmieder, B. G. Keller,  C. Rademacher, “Intradomain Allosteric Network Modulates Calcium Affinity of the C-Type Lectin Receptor Langerin,” J. Am. Chem. Soc.,138,  12176–12186 (2016)


  • G. Yao, J.-O. Joswig, B. G. Keller, R. D. Süssmuth, “Total Synthesis of the Death Cap Toxin Phalloidin: Atropoisomer Selectivity Explained by Molecular-Dynamics Simulations.,” Chemistry – A European Journal, 25, 8030–8034  (2019).
  • J. Witek, S. Wang, B. Schroeder, R. Lingwood, A. Dounas, H.-J. Roth, M. Fouché, M. Blatter, O. Lemke, B. Keller,  S. Riniker, “Rationalization of the Membrane Permeability Differences in a Series of Analogue Cyclic Decapeptides.,” J. Chem. Inf. Model.,59, 294–308 (2019)
  • J. Witek, M. Mühlbauer, B. G. Keller, M. Blatter, A. Meissner, T. Wagner,  S. Riniker, “Interconversion Rates between Conformational States as Rationale for the Membrane Permeability of Cyclosporines.,” ChemPhysChem7, 608 (2017)
  • J. Witek, B. G. Keller, M. Blatter, A. Meissner, T. Wagner,  S. Riniker, “Kinetic Models of Cyclosporin A in Polar and Apolar Environments Reveal Multiple Congruent Conformational States,” J. Chem. Inf. Model.,56, 1547–1562 (2016)
  • B. Keller, Z. Gattin,  W. F. van Gunsteren, “What stabilizes the 314‐helix in β3‐peptides? A conformational analysis using molecular simulation,” Proteins78, 1677–1690 (2010)

Other molecules

  • P. Kiran, S. Bhatia, D. Lauster, S. Aleksić, C. Fleck, N. Peric, W. Maison, S. Liese, B. G. Keller, A. Herrmann,  R. Haag, “Exploring Rigid and Flexible Core Trivalent Sialosides for Influenza Virus Inhibition,” Chemistry – A European Journal24, 19373–19385 (2018)
  • J. Hormann, J. Malina, O. Lemke, M. J. Hülsey, S. Wedepohl, J. Potthoff, C. Schmidt, I. Ott, B. G. Keller, V. Brabec,  N. Kulak, “Multiply Intercalator-Substituted Cu(II) Cyclen Complexes as DNA Condensers and DNA/RNA Synthesis Inhibitors,” Inorganic Chemistry,57, 5004–5012 (2018)
  • M. Held, P. Imhof, B. G. Keller,  F. Noé, “Modulation of a Ligand’s Energy Landscape and Kinetics by the Chemical Environment,” J. Phys. Chem. B,116, 13597–13607 (2012)


  • B. G. Keller, L. Donati,  S. Aleksić, ”Markov state models in drug design” in "Biomolecular Simulations in Structure-Based Drug Discovery", Wiley-VCH, Weinheim (2019), edited by F.L. Gervasio, V. Spiwok
  • B. G. Keller, “Moleküle in Bewegung,” Nachrichten aus der Chemie, 66,  325–326 (2018)
  • C. Rakers, M. Bermudez, B. G. Keller, J. R. M. Mortier,  G. Wolber, “Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?,” WIREs Comput Mol Sci,5, 345–359 (2015)