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Journal Article (142)

141.
Journal Article
Lange, O.; Grubmueller, H.; de Groot, B. L.: Molecular dynamics simulations of protein G challenge NMR-derived correlated backbone motions. Angewandte Chemie-International Edition 44 (22), pp. 3394 - 3399 (2005)
142.
Journal Article
de Groot, B. L.; Grubmueller, H.: Aquaporine: Die perfekten Wasserfilter der Zelle. Biospektrum 10 (4), pp. 384 - 386 (2004)

Book Chapter (7)

143.
Book Chapter
Aldeghi, M.; de Groot, B. L.; Gapsys, V.: Accurate calculation of free energy changes upon amino acid mutation. In: Computational Methods in Protein Evolution, pp. 19 - 47 (Ed. Sikosek, T.). Springer Nature, New York (2019)
144.
Book Chapter
Kubitzki, M. B.; de Groot, B. L.; Seeliger, D.: Protein dynamics: From structure to function. In: From protein structure to function with bioinformatics, pp. 393 - 425 (Ed. Rigden, D. J.). Springer, Dordrecht (2017)
145.
Book Chapter
Gapsys, V.; Michielssens, S.; Peters, J. H.; de Groot, B.; Leonov, H.: Calculation of binding free energies. In: Molecular Modeling of Proteins, pp. 173 - 209 (Ed. Kukol, A.). Humana Pr.; Springer, New York, N.Y. (2015)
146.
Book Chapter
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, pp. 57 - 76 (Ed. Beitz, E.). Springer, Berlin (2009)
147.
Book Chapter
Kubitzki, M. B.; de Groot, B. L.; Seeliger, D.: Protein dynamics: From structure to function. In: From Protein Structure to Function with Bioinformatics, pp. 217 - 249 (Ed. Rigden, D.J.). Springer, Dordrecht (2009)
148.
Book Chapter
Hayward, S.; de Groot, B. L.: Normal modes and essential dynamics. In: Molecular modeling of proteins, pp. 89 - 106 (Ed. Kukol, A.). Humana Pr., Totowa, N. Y. (2008)
149.
Book Chapter
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, pp. 404 - 405 (Eds. Mohr, B.; Larsson, T. J.; Worringen, J.; Dongarra, J.). Springer, Berlin (2006)

Conference Paper (39)

150.
Conference Paper
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, September 30, 2019 - October 02, 2019. Acta Physiologica 227 (719), B 06-7, (2019)
151.
Conference Paper
de Groot, B.: Molecular dynamics of potassium channel permeation, selectivity, and gating. National Meeting of the American-Chemical-Society (ACS), Orlando, FL, March 31, 2019 - April 04, 2019. Abstracts of Papers - American Chemical Society 257, 77, (2019)
152.
Conference Paper
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, March 02, 2019 - March 06, 2019. Biophysical Journal 116 (Suppl_1), pp. 142A - 143A (2019)
153.
Conference Paper
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, March 02, 2019 - March 06, 2019. Biophysical Journal 116 (Suppl_1), p. 16A - 16A (2019)
154.
Conference Paper
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, March 02, 2019 - March 06, 2019. Biophysical Journal 116 (Suppl_1), pp. 301A - 302A (2019)
155.
Conference Paper
Werner, M.; de Groot, B. L.: Thermodynamic coupling - Free energy calculations of correlated amino acid mutations. Biophysical Journal 116 (Suppl_1), p. 463A - 463A (2019)
156.
Conference Paper
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, July 09, 2018 - July 12, 2018. Protein Science 27 (Suppl_1), pp. 158 - 159 (2018)
157.
Conference Paper
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, February 17, 2018 - February 21, 2018. Biophysical Journal (Suppl), 3 Ed., p. 680a - 680a (2018)
158.
Conference Paper
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, February 17, 2018 - February 21, 2018. Biophysical Journal 114 (3, Suppl. 1), p. 674a - 674a (2018)
159.
Conference Paper
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, July 16, 2017 - July 20, 2017. European Biophysics Journal 46 (Suppl_1), p. S65 - S65 (2017)
160.
Conference Paper
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, February 11, 2017 - February 15, 2017. Biophysical Journal 112 (Suppl 1), 3 Ed., pp. 175a - 176a (2017)
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