Suchergebnisse

Buchkapitel (7)

  1. Buchkapitel
    Hayward, S.; de Groot, B. L.: Normal modes and essential dynamics. In: Molecular modeling of proteins, S. 89 - 106 (Hg. Kukol, A.). Humana Pr., Totowa, N. Y. (2008)
  2. Buchkapitel
    Kutzner, C.; van der Spoel, D.; Fechner, M.; Lindahl, E.; Schmitt, U. W.; de Groot, B. L.; Grubmueller, H.: Improved GROMACS scaling on ethernet switched clusters. In: Recent advances in parallel virtual machine and message passing interface. 13th European PVM/MPI User`s Group meeting, Bonn, Germany, September 17-20, 2006, S. 404 - 405 (Hg. Mohr, B.; Larsson, T. J.; Worringen, J.; Dongarra, J.). Springer, Berlin (2006)

Konferenzbeitrag (38)

  1. Konferenzbeitrag
    de Groot, B.: Molecular dynamics of potassium channel permeation, selectivity, and gating. National Meeting of the American-Chemical-Society (ACS), Orlando, FL, 31. März 2019 - 04. April 2019. Abstracts of Papers - American Chemical Society 257, (2019)
  2. Konferenzbeitrag
    Briones, R.; Blau, C.; Kutzner, C.; de Groot, B. L.; Aponte-Santamaria, C.: Gromaps: A Gromacs-based toolset to analyse density maps derived from molecular dynamics simulations. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, 02. März 2019 - 06. März 2019. Biophysical Journal (2019)
  3. Konferenzbeitrag
    Kopec, W.; de Groot, B. L.: Molecular simulations of ion permeation, gating and selectivity in K+ channels. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, 02. März 2019 - 06. März 2019. Biophysical Journal (2019)
  4. Konferenzbeitrag
    Schewe, M.; Sun, H.; Mackenzie, A.; Pike, A. C. W.; Schulz, F.; Constantin, C.; Kiper, A. K.; Conrad, L. J.; Gonzalez, W.; de Groot, B. L. et al.; Decher, N.; Fakler, B.; Carpenter, E. P.; Tucker, S. J.; Baukrowitz, T.: A pharmacological masterkey mechanism to unlock the selectivity filter gate in K plus channels. 63rd Annual Meeting of the Biophysical-Society , Baltimore, MD, 02. März 2019 - 06. März 2019. Biophysical Journal (2019)
  5. Konferenzbeitrag
    Werner, M.; de Groot, B. L.: Thermodynamic coupling - Free energy calculations of correlated amino acid mutations. Biophysical Journal (2019)
  6. Konferenzbeitrag
    Smith , C.; Mazur, A.; Rout, A. K.; Griesinger, C.; Lee, D.; de Groot, B.: Incorporating hierarchical kinetics into determination of protein structure. 32nd Annual Symposium of the Protein-Society, Boston, MA, 09. Juli 2018 - 12. Juli 2018. Protein Science 27 (Suppl_1), S. 158 - 159 (2018)
  7. Konferenzbeitrag
    Buelens, F. P.; Leonov, H.; de Groot, B.; Grubmüller, H.: ATP as a fuel molecule: Evolutionary selection of magnesium-ATP interaction mode facilitates lossless chemomechanical coupling for ATPases. 62nd Annual Meeting of the Biophysical-Society, San Francisco, CA, 17. Februar 2018 - 21. Februar 2018. Biophysical Journal (Suppl), S. 680a - 680a (2018)
  8. Konferenzbeitrag
    Gapsys, V.; de Groot, B.: A unified framework for alchemical mutations in proteins, DNA and ligands. 62nd Annual Meeting of the Biophysical-Society, San Francisco, CA, 17. Februar 2018 - 21. Februar 2018. Biophysical Journal 114 (3, Suppl. 1), S. 674a - 674a (2018)
  9. Konferenzbeitrag
    Rauscher, S.; Huang, J.; Nawrocki, G.; Ran, T.; Feig, M.; de Groot, B. L.; Mackerell, A. D.; Grubmüller, H.: Structural ensembles of intrinsically disordered proteins using all-atom molecular simulation. 19th IUPAB Congress / 11th EBSA Congress, Edinburgh, Scotland, 16. Juli 2017 - 20. Juli 2017. European Biophysics Journal 46 (Suppl_1), S. S65 - S65 (2017)
  10. Konferenzbeitrag
    Huang, J.; Rauscher, S.; Nawrocki, G.; Ran, T.; Feig, M.; de Groot, B. L.; Grubmüller, H.; MacKerell, A. D.: CHARMM36: An improved force field for folded and intrinsically disordered proteins. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, 11. Februar 2017 - 15. Februar 2017. Biophysical Journal 112 (Suppl 1), S. 175a - 176a (2017)
  11. Konferenzbeitrag
    Kopec, W.; de Groot, B.: Molecular simulations of ion permeation in potassium channels. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, 11. Februar 2017 - 15. Februar 2017. Biophysical Journal 112 (Suppl 1), S. 163a - 163a (2017)
  12. Konferenzbeitrag
    Kutzner, C.; Ullmann, R. T.; de Groot, B. L.; Zachariae, U.; Grubmüller, H.: Ions in action - Studying ion channels by computational electrophysiology in GROMACS. 61st Annual Meeting of the Biophysical-Society, New Orleans, LA, 11. Februar 2017 - 15. Februar 2017. Biophysical Journal 112 (Suppl 1), S. 139a - 139a (2017)
  13. Konferenzbeitrag
    Brennecke, J. T.; de Groot, B. L.: Mechanosensetivity and symmetry in K2P channels. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 110 (Suppl 1), S. 91A - 91A (2016)
  14. Konferenzbeitrag
    de Groot, B. L.; Köpfer, D.; Song, C.; Gruene, T.; Sheldrick, G. M.; Zachariae, U.: The molecular dynamics of ion channel permeation, selectivity and gating. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 110 (Suppl 1), S. 9A - 9A (2016)
  15. Konferenzbeitrag
    Gapsys, V.; Michielssens, S.; Seeliger, D.; de Groot, B. L.: Insights from the first Principles based large scale protein thermostability calculations. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 110 (Suppl 1), S. 368A - 368A (2016)
  16. Konferenzbeitrag
    Machtens, J. P.; Briones, R.; de Groot, B. L.; Fahlke, C.: Gating charge calculations: Probing voltage-sensing proteins through computational electrophysiology. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 110 (Suppl 1), S. 106A - 106A (2016)
  17. Konferenzbeitrag
    Rauscher, S.; Gapsys, V.; Zhou, M.; Van, Q.; Gajda, M. J.; Zweckstetter, M.; Enderlein, J.; de Groot, B. L.; Grubmüller, H.: Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 110 (Suppl 1), S. 358A - 358A (2016)
  18. Konferenzbeitrag
    Smith, C. A.; Mazur, A.; Ban, D.; Becker, S.; Griesinger, C.; Lee, D.; de Groot, B. L.: Allostery through protein motion at different length and time scales. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 110 (Suppl_1), S. 221A - 221A (2016)
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