Publications


New approaches for computing ligand-receptor binding kinetics.
Curr Opin Struct Biol 2017 Nov 10;49:1-10. Epub 2017 Nov 10.
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Schloss-Wolfsbrunnenweg 35, 69118 Heidelberg, Germany; Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Im Neuenheimer Feld 282, 69120 Heidelberg, Germany; Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany. Electronic address:



A unique profilin-actin interface is important for malaria parasite motility.
PLoS Pathog 2017 May 26;13(5):e1006412. Epub 2017 May 26.
Integrative Parasitology, Center for Infectious Diseases, Heidelberg University Medical School, Heidelberg, Germany.


Prediction of homoprotein and heteroprotein complexes by protein docking and template-based modeling: A CASP-CAPRI experiment.
Proteins 2016 Sep 1;84 Suppl 1:323-48. Epub 2016 Jun 1.
Departments of Biochemistry and Molecular Genetics, University of Toronto, Toronto, Ontario, Canada.

ProSAT+: visualizing sequence annotations on 3D structure.
Protein Eng Des Sel 2016 Aug 9;29(8):281-4. Epub 2016 Jun 9.
Heidelberg Institute for Theoretical Studies (HITS), Schloss-Wolfsbrunnenweg 35, Heidelberg 69118, Germany Center for Molecular Biology at Heidelberg University (ZMBH), DKFZ-ZMBH Alliance and Interdisciplinary Center for Scientific Computing (IWR), Im Neuenheimer Feld 282, Heidelberg 69120, Germany


11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
J Cheminform 2016 Apr 26;8(Suppl 1):18. Epub 2016 Apr 26.
Central Institute for Scientific Computing (ZISC), FAU-Erlangen-Nürnberg, Martensstr. 5a, 91058, Erlangen, Germany.



Ligand tunnels in T. brucei and human CYP51: Insights for parasite-specific drug design.
Biochim Biophys Acta 2016 Jan 19;1860(1 Pt A):67-78. Epub 2015 Oct 19.
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany; Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg, Germany; Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Germany. Electronic address:

Crucial HSP70 co-chaperone complex unlocks metazoan protein disaggregation.
Nature 2015 Aug 5;524(7564):247-51. Epub 2015 Aug 5.
Center for Molecular Biology of the University of Heidelberg (ZMBH), German Cancer Research Center (DKFZ), DKFZ-ZMBH Alliance, 69120 Heidelberg, Germany.

webSDA: a web server to simulate macromolecular diffusional association.
Nucleic Acids Res 2015 Jul 16;43(W1):W220-4. Epub 2015 Apr 16.
Molecular and Cellular Modeling group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Baden-Württemberg, Germany Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg, Baden-Württemberg, Germany Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Baden-Württemberg, Germany

LigDig: a web server for querying ligand-protein interactions.
Bioinformatics 2015 Apr 29;31(7):1147-9. Epub 2014 Nov 29.
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), 69118 Heidelberg, Center for Molecular Biology Heidelberg University (ZMBH), DKFZ-ZMBH Alliance, 69120 Heidelberg, Germany and Interdisciplinary Center for Scientific Computing (IWR), 69120 Heidelberg, Germany Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), 69118 Heidelberg, Center for Molecular Biology Heidelberg University (ZMBH), DKFZ-ZMBH Alliance, 69120 Heidelberg, Germany and Interdisciplinary Center for Scientific Computing (IWR), 69120 Heidelberg, Germany Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), 69118 Heidelberg, Center for Molecular Biology Heidelberg University (ZMBH), DKFZ-ZMBH Alliance, 69120 Heidelberg, Germany and Interdisciplinary Center for Scientific Computing (IWR), 69120 Heidelberg, Germany Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), 69118 Heidelberg, Center for Molecular Biology Heidelberg University (ZMBH), DKFZ-ZMBH Alliance, 69120 Heidelberg, Germany and Interdisciplinary Center for Scientific Computing (IWR), 69120 Heidelberg, Germany.




Structure and function of the hetero-oligomeric cysteine synthase complex in plants.
J Biol Chem 2010 Oct 18;285(43):32810-7. Epub 2010 Aug 18.
Heidelberg Institute for Plant Sciences, University of Heidelberg, Im Neuenheimer Feld 360, 69120 Heidelberg, Germany.

ProMetCS: An Atomistic Force Field for Modeling Protein-Metal Surface Interactions in a Continuum Aqueous Solvent.
J Chem Theory Comput 2010 May 16;6(5):1753-68. Epub 2010 Apr 16.
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS gGmbH), Schloss-Wolfsbrunnenweg 35, D-69118 Heidelberg, Germany, INFM-CNR National Research Center on nanoStructures and BioSystems at Surface (S3), Modena, Italy, Centre for Systems Biology, School of Biosciences, The University of Birmingham, Edgbaston, Birmingham, B15 2TT, United Kingdom, and Ludwig Maximilians University, Munich, German.

Pathways and mechanisms for product release in the engineered haloalkane dehalogenases explored using classical and random acceleration molecular dynamics simulations.
J Mol Biol 2009 Oct 3;392(5):1339-56. Epub 2009 Jul 3.
Loschmidt Laboratories, Institute of Experimental Biology and National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kamenice 5/A4, 625 00 Brno, Czech Republic.

Redesigning dehalogenase access tunnels as a strategy for degrading an anthropogenic substrate.
Nat Chem Biol 2009 Oct 23;5(10):727-33. Epub 2009 Aug 23.
Loschmidt Laboratories, Institute of Experimental Biology and National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Brno, Czech Republic.

On calculation of the electrostatic potential of a phosphatidylinositol phosphate-containing phosphatidylcholine lipid membrane accounting for membrane dynamics.
PLoS One 2014 20;9(8):e104778. Epub 2014 Aug 20.
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany; Zentrum für Molekulare Biologie der Universität Heidelberg (ZMBH), DKFZ-ZMBH Alliance, Heidelberg, Germany.

Conformational selection and dynamic adaptation upon linker histone binding to the nucleosome.
Nucleic Acids Res 2016 08 7;44(14):6599-613. Epub 2016 Jun 7.
Computational Structural Biology Laboratory, Department of Cellular and Developmental Biology, Max Planck Institute for Molecular Biomedicine, Münster 48149, Germany Center for Multiscale Theory and Computation, Westfälische Wilhelms University, Münster 48149, Germany

Comparative mapping of on-targets and off-targets for the discovery of anti-trypanosomatid folate pathway inhibitors.
Biochim Biophys Acta 2017 12 20;1861(12):3215-3230. Epub 2017 Sep 20.
Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Schloß-Wolfsbrunnenweg 35, Heidelberg 69118, Germany; Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Im Neuenheimer Feld 282, Heidelberg 69120, Germany; Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Im Neuenheimer Feld 205, Heidelberg 69120, Germany. Electronic address:

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