Daniel Seeliger

Pic 1


The pmx(pymacs) project now lives here:

more software


21. Daniel Seeliger. Development of scoring functions for antibody sequence assessment and optimization. PLoS ONE 8:10), e76909 (2013)
20. Christofer S. Tautermann, Tobias Kiechle, Daniel Seeliger, Sonja Diehl, Eva Wex, Rolf Banholzer, Florian Gantner and Paola Casarosa. The molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor. J. Med. Chem. 56:21, 8746–8756 (2013)
19. Daniel Seeliger, Cinta Zapater, Dawid Krenc, Rose Haddoub, Sabine Flitsch, Eric Beitz, Joan Cerda and Bert L. de Groot. Discovery of novel human aquaporin-1 blockers. ACS Chem. Biol. 8:1, 249-256 (2013)
18. Michaela Blech, Daniel Seeliger, Barbara Kistler, Margit M. T. Bauer, Mathias Hafner, Stefan Hörer, Markus Zeeb, Herbert Nar and John E. Park. Molecular structure of human GM-CSF in complex with a disease-associated anti-human GM-CSF autoantibody and its potential biological implications. Biochemical J. 447:2, 205-215 (2012)
17. Vytautas Gapsys, Daniel Seeliger and Bert L. de Groot. New Soft-Core Potential Function for Molecular Dynamics Based Alchemical Free Energy Calculations. JCTC 8:7, 2373-2382 (2012)
16. Daniel Seeliger Szabolcs Soeroes, Rebecca Klingberg, Dirk Schwarzer, Helmut Grumüller and Wolfgang Fischle. Quantitative Assessment of Protein Interaction with Methyl-Lysine Analogues by Hybrid Computational and Experimental Approaches ACS Chem. Biol. 7:1, 150-154 (2011)
15. Daniel Seeliger, Floris P. Buelens, Maik Goette, Bert L. de Groot and Helmut Grubmüller. Towards computational specificity screening of DNA binding proteins. Nuc. Acids Res. 39:19, 8281-8290 (2011)
14. Daniel Seeliger and Bert L. de Groot. Ligand docking and binding site analysis with PyMOL and Autodock/Vina. J. Comput.-Aided Mol. Des. 24:417-422 (2010)
13. Daniel Seeliger and Bert L. de Groot. Protein thermostability calculations using alchemical free energy simulations. Biophys. J. 98(10):2309-2316 (2010)
12. Daniel Seeliger and Bert L. de Groot. Conformational transitions upon ligand binding: Holo-structure prediction from apo conformations. PLoS Comput. Biol. 6,1:e1000634 (2010)
11. Christian M. Stegmann, Daniel Seeliger, George M. Sheldrick, Bert L. de Groot and Markus C. Wahl. Thermodynamic influence of trapped water molecules in a protein-ligand interaction. Angewandte Chemie 48:5207-5210 (2009)
10. Markus B. Kubitzki, Bert L. de Groot and Daniel Seeliger. Protein dynamics: from structure to function, in From Protein Structure to Function with Bioinformatics. Springer (2009)
9. Daniel Seeliger and Bert L. de Groot. tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules. J. Comp. Chem. 30:1160-1166 (2009)
8. Ulrich Zachariae, Robert Schneider, Phanindra Velisetty, Adam Lange, Daniel Seeliger, Sören J. Wacker, Yasmin Karimi-Nejad, Gert Vriend, Stefan Becker, Olaf Pongs, Marc Baldus and Bert L. de Groot. The molecular mechanism of toxin-induced conformational changes in a potassium channel: relation to C-type inactivation. Structure 16:747-754 (2008).
7. Daniel Seeliger. Geometry-based Conformational Sampling of Proteins. Dissertation, Universität Göttingen (2008)
6. Daniel Seeliger, Jürgen Haas and Bert L. de Groot. Geometry-based sampling of conformational transitions in proteins. Structure 15:1482-1492 (2007)
5. Daniel Seeliger and Bert L. de Groot. Atomic contacts in protein structures. A detailed analysis of atomic radii, packing and overlaps. Proteins 68:595-601 (2007).
4. Daniel Seeliger and Bert L. de Groot. Prediction of protein flexibility from geometrical constraints. Biotech International 18:20-22 (2006).
3. Daniel Seeliger, Christoph Hartnig and Eckhard Spohr. Aqueous pore structure and proton dynamics in solvated Nafion membranes. Electrochimica Acta 50,21: 4234-4240 (2005).
2. Peter Commer, Christoph Hartnig, Daniel Seeliger and Eckhard Spohr. Modeling of Proton Transfer in Polymer Electrolyte Membranes on Different Time and Length Scales. Molecular Simulation 30,11-12:755-763 (2004).
1. Daniel Seeliger. Computersimulation von protonierten Nafion/Wasser-Systemen. Diplomarbeit, Universität Ulm (2003).