Suchergebnisse

Aldeghi, M.; de Groot, B. L.; Gapsys, V.: Accurate calculation of free energy changes upon amino acid mutation. In: Computational Methods in Protein Evolution, S. 19 - 47 (Hg. Sikosek, T.). Springer Nature, New York (2019)

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)

Gapsys, V.; Michielssens, S.; Peters, J. H.; de Groot, B.; Leonov, H.: Calculation of binding free energies. In: Molecular Modeling of Proteins, S. 173 - 209 (Hg. Kukol, A.). Humana Pr.; Springer, New York, N.Y. (2015)

Hub, J.; Grubmuller, H.; de Groot, B. L.: Dynamics and energetics of permeation through aquaporins. What do we learn from molecular dynamics simulations? In: Aquaporins, S. 57 - 76 (Hg. Beitz, E.). Springer, Berlin (2009)

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)

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)

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)

Vowinkel, K. S.; Rinne, S.; Kopec, W.; Leonhardt, J.; Bedoya, M.; Schewe, M.; Kiper, A. K.; Baukrowitz, T.; Gonzalez, W.; de Groot, B. L. et al.; Decher, N.: The 'cap' structure provides an essential structural requirement for the stabilization of the K plus -flux gated open state of K2P channels. 98th Meeting of the German Physiological Society, Ulm, 30. September 2019 - 02. Oktober 2019. Acta Physiologica 227 (719), B 06-7, (2019)

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, 77, (2019)

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 116 (Suppl_1), S. 142A - 143A (2019)

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 116 (Suppl_1), S. 16A - 16A (2019)

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 116 (Suppl_1), S. 301A - 302A (2019)

Werner, M.; de Groot, B. L.: Thermodynamic coupling - Free energy calculations of correlated amino acid mutations. Biophysical Journal 116 (Suppl_1), S. 463A - 463A (2019)

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)

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), 3 Aufl., S. 680a - 680a (2018)

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)

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)

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), 3 Aufl., S. 175a - 176a (2017)

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), 3 Aufl., S. 163a - 163a (2017)

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), 3 Aufl., S. 139a - 139a (2017)