Suchergebnisse

Zeitschriftenartikel (15)

1. 1.
   MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Zeitschriftenartikel

   Gapsys, V.; Michielssens, S.; Seeliger, D.; de Groot, B. L.: Accurate and rigorous prediction of the changes in protein free energies in a large-scale mutation scan. Angewandte Chemie-International Edition 55 (26), S. 7364 - 7368 (2016)
2. 2.
   MPG.PuRe

   DOI

   publisher-version
   Zeitschriftenartikel

   Gapsys, V.; Michielssens, S.; Seeliger, D.; de Groot, B. L.: Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 36 (5), S. 348 - 354 (2015)
3. 3.
   MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Zeitschriftenartikel

   Michielssens, S.; Peters, J. H.; Ban, D.; Pratihar, S.; Seeliger, D.; Sharma, M.; Giller, K.; Sabo, T. M.; Becker, S.; Lee, D. et al.; Griesinger, C.; de Groot, B. L.: A designed conformational shift to control protein binding specificity. Angewandte Chemie International Edition 53 (39), S. 10367 - 10371 (2014)
4. 4.
   MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Zeitschriftenartikel

   Seeliger, D.; Zapater, C.; Krenc, D.; Haddoub, R.; Flitsch, S.; Beitz, E.; Cerdà, J.; De Groot, B. L.: Discovery of novel human aquaporin-1 blockers. ACS Chemical Biology 8 (1), S. 249 - 256 (2013)
5. 5.
   MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Zeitschriftenartikel

   Gapsys, V.; Seeliger, D.; de Groot, B. L.: New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 8 (7), S. 2373 - 2382 (2012)
6. 6.
   MPG.PuRe

   DOI

   publisher-version

   supplementary-material
   Zeitschriftenartikel

   Seeliger, D.; Soeroes, S.; Klingberg, R.; Schwarzer, D.; Grubmüller, H.; Fischle, W.: Quantitative assessment of protein interaction with methyl-lysine analogues by hybrid computational and experimental approaches. ACS Chemical Biology 7 (1), S. 150 - 154 (2012)
7. 7.
   MPG.PuRe

   DOI

   publisher-version

   publisher-version
   Zeitschriftenartikel

   Seeliger, D.; Buelens, F. P.; Götte, M.; de Groot, B. L.; Grubmüller, H.: Towards computional specificity screening of DNA-binding proteins. Nucleic Acids Research 39 (19), S. 8281 - 8290 (2011)
8. 8.
   MPG.PuRe

   publisher-version

   supplementary-material
   Zeitschriftenartikel

   Seeliger, D.; de Groot, B. L.: Protein thermostability calculations using alchemical free energy simulations. Biophysical Journal 98 (10), S. 2309 - 2316 (2010)
9. 9.
   MPG.PuRe

   publisher-version
   Zeitschriftenartikel

   Seeliger, D.; de Groot, B. L.: Ligand docking and binding site analysis with PyMOL and Autodock/Vina. Journal of Computer-Aided Molecular Design 24 (5), S. 417 - 422 (2010)
10. 10.
    MPG.PuRe

    publisher-version
    Zeitschriftenartikel

    Stegmann, C. M.; Seeliger, D.; Sheldrick, G. M.; de Groot, B. L.; Wahl, M. C.: The thermodynamic influence of trapped water molecules on a protein-ligand interaction. Angewandte Chemie - International Edition 48 (28), S. 5207 - 5210 (2009)
11. 11.
    MPG.PuRe

    publisher-version
    Zeitschriftenartikel

    Seeliger, D.; de Groot, B. L.: tCONCOORD-GUI: Visually supported conformational sampling of bioactive molecules. Journal of Computational Chemistry 30 (7), S. 1160 - 1166 (2009)
12. 12.
    MPG.PuRe

    publisher-version
    Zeitschriftenartikel

    Zachariae, U.; Schneider, R.; Velisetty, P.; Lange, A.; Seeliger, D.; Wacker, S.; Karimi-Nejad, J.; Vriend, G.; Becker, S.; Pongs, O. et al.; Baldus, M.; de Groot, B. L.: The molecular mechanism of toxin-induced conformational changes in a potassium channel: relation to C-type inactivation. Structure 16 (5), S. 747 - 754 (2008)
13. 13.
    MPG.PuRe

    publisher-version
    Zeitschriftenartikel

    Seeliger, D.; Haas, J.; de Groot, B. L.: Geometry-based sampling of conformational transitions in proteins. Structure 15 (11), S. 1482 - 1492 (2007)
14. 14.
    MPG.PuRe

    publisher-version
    Zeitschriftenartikel

    Seeliger, D.; de Groot, B. L.: Atomic contacts in protein structures. A detailed analysis of atomic radii, packing, and overlaps. Proteins-Structure Function and Bioinformatics 68 (3), S. 595 - 601 (2007)
15. 15.
    MPG.PuRe

    publisher-version
    Zeitschriftenartikel

    Seeliger, D.; de Groot, B. L.: Prediction of protein flexibility from geometrical constraints. Bio Tech Interantional 18, S. 20 - 22 (2006)

Buchkapitel (2)

1. 16.
   MPG.PuRe

   DOI

   publisher-version
   Buchkapitel

   Kubitzki, M. B.; de Groot, B. L.; Seeliger, D.: Protein dynamics: From structure to function. In: From protein structure to function with bioinformatics, S. 393 - 425 (Hg. Rigden, D. J.). Springer, Dordrecht (2017)
2. 17.
   MPG.PuRe

   publisher-version
   Buchkapitel

   Kubitzki, M. B.; de Groot, B. L.; Seeliger, D.: Protein dynamics: From structure to function. In: From Protein Structure to Function with Bioinformatics, S. 217 - 249 (Hg. Rigden, D.J.). Springer, Dordrecht (2009)

Konferenzbeitrag (1)

1. 18.
   MPG.PuRe

   publisher-version
   Konferenzbeitrag

   Seeliger, D.; de Groot, B. L.: Prediction of protein flexibility from geometrical constraints. FEBS Journal 272 (Suppl. 1), S. 361 - 361 (2005)

Hochschulschrift - Doktorarbeit (1)

1. 19.
   MPG.PuRe

   publisher-version
   Hochschulschrift - Doktorarbeit

   Seeliger, D.: Geometry-based conformational sampling of proteins. Dissertation, Universität Göttingen, Göttingen (2008)