Publications of H. Grubmueller
All genres
Book (3)
1998
Book
Conformational dynamics simulations of proteins. Springer, Berlin (1998)
Book Chapter (10)
2020
Book Chapter
Single Particle Imaging with FEL Using Photon Correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D. R.). Springer, Cham (2020)
Book Chapter
GROMEX: A scalable and versatile fast multipole method for biomolecular simulation. In: Software for Exascale Computing - SPPEXA 2016-2019, pp. 517 - 543 (Eds. Bungartz, H.-J.; Reiz, S.; Uekermann, B.; Neumann, P.; Nagel, W. E.). Springer, Cham (2020)
Book Chapter
Single particle imaging with FEL using photon correlations. In: Nanoscale Photonic Imaging, pp. 435 - 455 (Eds. Salditt, T.; Egner, A.; Luke, D.). Springer, Cham (2020)
2014
Book Chapter
Scaling of the GROMACS 4.6 molecular dynamics code on SuperMUC. In: Parallel Computing: Accelerating Computational Science and Engineering (CSE), pp. 722 - 730 (Eds. Bader, M.; Bode, A.; Bungartz, H. J.). IOS Press, Amsterdam (2014)
2009
Book Chapter
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)
2006
Book Chapter
Aufbau, Funktion und Diagnostik biogener Moleküle. In: Gase, Nanosysteme, Flüssigkeiten, pp. 977 - 1067 (Ed. Kleinermanns, K.). de Gruyter, Berlin (2006)
Book Chapter
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)
2005
Book Chapter
Force probe molecular dynamics simulations. In: Protein-ligand interactions; methods and applications, pp. 493 - 515 (Ed. Nienhaus, U.). Humana Pr., Totowa, NJ. (2005)
2004
Book Chapter
Grubmueller, H.; Kremer, K.). John von Neumann Institute for Computing, Jülich (2004)
Proteins as molecular machines: force probe simulations. In: Computational soft matter: From synthetic polymers to proteins; Winter School, 29. Febr. - 6. March, 2004, Gustav-Stresemann-Institut Bonn, pp. 401 - 421 (Eds. Attig, N.; Binder, K.; 1991
Book Chapter
34, pp. 573 - 582 (1991)
Selbstorganisation von Assoziativspeichern und Musterklassifikatoren: Rekurrente Signalverarbeitung auf topologischen Merkmalskarten. In: Kleinheubacher Berichte, Vol. Conference Paper (91)
2020
Conference Paper
118 (Suppl_1), 3 Ed., pp. 31A - 32A (2020)
Collective mechanochemical effects in microtubule dynamics: Theory and simulations. 64th Annual Meeting of the Biophysical-Society, San Diego, CA, February 15, 2020 - February 19, 2020. Biophysical Journal
Conference Paper
118 (3, Suppl. 1), p. 140A - 140A (2020)
Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. 64th Annual Meeting of the Biophysical-Society, San Diego, CA, February 15, 2020 - February 19, 2020. Biophysical Journal
Conference Paper
118 (Suppl_1), 3 Ed., p. 141A - 141A (2020)
Computing spatially resolved rotational hydration-shell entropies from MD simulations using an orientational k-nearest-neighbor density estimator. 64th Annual Meeting of the Biophysical-Society , San Diego, CA, February 15, 2020 - February 19, 2020. Biophysical Journal
Conference Paper
118 (Suppl_1), 3 Ed., p. 138A - 138A (2020)
A versatile Lambda-dynamics module for GROMACS. 64th Annual Meeting of the Biophysical-Society, San Diego, CA, February 15, 2020 - February 19, 2020. Biophysical Journal
Conference Paper
118 (Suppl_1), 3 Ed., p. 139A - 139A (2020)
A scaling relation between accessible phase space volume and escape rates for random walks in high-dimensional hierarchical energy landscapes - Implications for protein dynamics. 64th Annual Meeting of the Biophysical-Society , San Diego, CA, February 15, 2020 - February 19, 2020. Biophysical Journal 2019
Conference Paper
48 (Suppl 1), p. S52 - S52 (2019)
Molecular basis for the extra-mitochondrial roles of cytochrome c in cell Life and death. Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP), Madrid, Spain, July 20, 2019 - July 24, 2019. European Biophysics Journal
Conference Paper
48 (Suppl 1), p. S126 - S126 (2019)
Automated cryo-EM structure refinement using correlation -driven molecular dynamics. Joint 12th EBSA European Biophysics Congress / 10th IUPAP International Conference on Biological Physics (ICBP), Madrid, Spain, July 20, 2019 - July 24, 2019. European Biophysics Journal
Conference Paper
116 (Suppl_1), p. 361A - 361A (2019)
Thermodynamic control of ribosomal frameshifting. 63rd Annual Meeting of the Biophysical-Society, Baltimore, MD, March 02, 2019 - March 06, 2019. Biophysical Journal
Conference Paper
116 (Suppl_1), pp. 143A - 143 (2019)
Charting the hydrophobic Effect: Computing spatially resolved absolute hydration shell entropies. 63rd Annual Meeting of the Biophysical-Society , Baltimore, MD, March 02, 2019 - March 06, 2019. Biophysical Journal