Grubmüller, Helmut, Prof. Dr.

Professor, Director at the Max Planck Institute for Multidisciplinary Sciences

• 1994 Dr. rer nat. (Physics), Technical University of Munich
• 1997 EMBO fellow at the Institute for Molecular Biology and Biophysics, Federal Institute of Technology (ETH) Zurich, Switzerland
• 1998 - 2003 Head of the Theoretical Molecular Biophysics Group at the Max Planck Institute for Biophysical Chemistry, Göttingen
• 2002 Habilitation & Venia Legendi for Physics, Georg August University of Göttingen, Germany
• 2003 Associate Professor for Biomolecular Sciences at the École Polytechnique Fédérale de Lausanne (EPFL)
• Since 2003 Director and Head of the Theoretical and Computational Biophysics Department at the Max Planck Institute for Biophysical Chemistry, Göttingen
• Since 2005 Honorary Professor for Physics at the University of Göttingen
• 2010–2011 Executive Director, Max Planck Institute for Biophysical Chemistry, Göttingen

Major Research Interests

The question 'How do proteins work?' is our driving force. We study biomolecular dynamics and function by atomistic molecular dynamics and QM/MM simulations. Emphasis is on protein function, as well as on protein/DNA/RNA interactions.

Available projects address nuclear pore transport, the ribosome, molecular motors such as the F-ATPase (Fig. 2), protein unfolding as well as the interaction with radiation with focus on single molecules, typically in close collaboration with experimental groups. The simulation of single molecule AFM experiments by force probe techniques helps us to reveal mechanisms of protein function involving mechanical stress such as the muscular force sensor Titin Kinase, and so do improved methods to calculate thermodynamic quantities from simulations (Fig. 2). We are continuously advancing our simulation techniques and scalability on massively parallel computers. The group of ca. 15 PhD students and postdocs shares a strong background mainly in physics and scientific computing, but also in chemistry and biology. We enjoy exclusive access to a high-performance linux cluster of ca. 20.000 processor cores and ca. 1250 GPUs (Figure 3).







Homepage Department / Research Group

https://www.mpinat.mpg.de/grubmueller



Selected Recent Publications

• Bock LV, Grubmüller H (2022) Effects of cryo-EM cooling on structural ensembles. Nat Commun 13, 1709


• Igaev M, Grubmüller H (2022) Bending-torsional elasticity and energetics of the plus-end microtubule tip. Proc Nat Acad Sci 119 (12), e2115516119


• Heinz LP, Grubmüller H (2021) Spatially resolved free-energy contributions of native fold and molten-globule-like Crambin. Biophys J 120, 3470–3482


• Igaev M, Grubmüller H (2020) Microtubule instability driven by longitudinal and lateral strain propagation. PloS Comput Biol 16(9):e1008132


• Dobrev P, Vemulapalli SPB, Nath N, Griesinger C, Grubmüller H (2020) Probing the accuracy of explicit solvent constant pH molecular dynamics simulations for peptides. J Chem Theory Comput 16:2561-2569


• Bock LV, Caliskan N, Korniy N, Peske F, Rodnina MV, Grubmüller H (2019) Thermodynamic control of −1 programmed ribosomal frameshifting. Nat Commun 10:4598


• Peng B-Z, Bock LV, Belardinelli R, Peske F, Grubmüller H, Rodnina MV (2019) Active role of elongation factor G in maintaining the mRNA reading frame during translation. Science Adv 5:eaax8030


• Igaev M, Grubmüller H (2018) Microtubule assembly governed by tubulin allosteric gain in flexibility and lattice induced fit. eLife 7:21


• von Ardenne B, Mechelke M, Grubmüller H (2018) Structure determination from single molecule X-ray scattering with three photons per image. Nat Commun 9:2375


• Huang J, Rauscher S, Nawrocki G, Ran T, Feig M, de Groot BL, Grubmüller H, MacKerell AD (2017) CHARMM36m: An improved force field for folded and intrinsically disordered proteins. Nat Methods 14:71 - 73. doi:10.1038/nmeth.4067


• Fischer N, Neumann P, Bock lV, Maracci C, Wang Z, Paleskava A, Konevega AL, Schröder GF, Grubmüller H, Ficner R, Rodnina MV, Stark H (2016) The pathway to GTPase activation of elongation factor SelB on the ribosome. Nature 540:80 - 85


• Arenz S, Bock LV, Graf M, Innis CA, Beckmann R, Grubmüller H, Vaiana AC, Wilson DN (2016) A combined cryo-EM and molecular dynamics approach reveals the mechanism of ErmBL-mediated translation arrest. Nat Commun 7


• Bock LV, Blau C, Vaiana AC, Grubmüller H (2015) Dynamic contact network between ribosomal subunits enables rapid large-scale rotation during spontaneous translocation. Nucleic Acids Res 43(14): 6747-60


• Risselada HJ, Bubnis G, Grubmüller H (2014) Expansion of the fusion stalk and its implication for biological membrane fusion. Proc Natl Acad Sci USA 111(30): 11043-8


• Czub J, Grubmüller H (2014) Rotation triggers nucleotide-independent conformational transition of the empty beta subunit of F-1-ATPase. J Am Chem Soc 136(19): 6960-8


• Bock LV, Blau C, Schröder GF, Davydov II, Fischer N, Stark H, Rodnina MV, Vaiana AC,Grubmüller H (2013) Energy barriers and driving forces in tRNA translocation through the ribosome. Nat Struct Mol Biol 20(12):1390-6


• Czub J, Grubmüller H (2011) Torsional elasticity and energetics of F1-ATPase. Proc Natl Acad Sci USA 108(18), 7408-7413


• Bockmann RA, de Groot BL, Kakorin S, Neumann E, Grubmüller H (2008) Kinetics, statistics, and energetics of lipid membrane electroporation studied by molecular dynamics simulations, Biophys J 95, 1837-1850


• Lange OF, Lakomek NA, Fares C, Schröder GF, Walter KFA, Becker S, Meiler J, Grubmüller H, Griesinger C, de Groot BL (2008) Recognition dynamics up to microseconds revealed from an RDC-derived ubiquitin ensemble in solution. Science 320: 1471-1475


• Sieber JJ, Willig KI, Kutzner C, Gerding-Reimers C, Harke B, Donnert G, Rammner B, Eggeling C, Hell SW, Grubmüller H, Lang T (2007) Anatomy and dynamics of a supramolecular membrane protein cluster. Science 317: 1072-1076


• de Groot BL, Grubmüller H (2001) Water permeation across biological membranes: Mechanism and dynamics of aquaporin-1 and GlpF. Science 294: 2353-2357