Hub, Jochen, Prof. Dr.
- Since 2018 Professor for Theoretical Biophysics, Saarland University
- 2017-2018 Heisenberg-Stipend from the DFG
- 2012-2017 Group head at the University of Göttingen, Emmy Noether programme
- Spring 2011 Guest researcher at Stanford University
- 2009-2011 Marie-Curie fellow at Uppsala University, Sweden
- 2008-2009 Postdoc at the Max-Planck-Institute for Biophysical Chemistry
- 2004-2008 PhD studies at the Max-Planck-Institute for Biophysical Chemistry
- 1998-2004 Physics studies at the University of Stuttgart and the University of Oregon
Major Research Interests
We develop methods related to molecular dynamics (MD) simulations, with the aim to understand the relationship between structure, dynamics, and
function of biological macromolecules. At present, the Emmy-Noether group is primarily active in two fields of research.
First, we develop and implement MD simulation methods with the aim to interpret experimental scattering patterns with low information
content. Such experiments can in principle observe conformational motions of proteins, even in a time-resolved manner. However, the experimental data alone is frequently inconclusive. We combine experimental data and MD simulation in order to derive a molecular picture of such conformational transitions - that is to observe protein function in action.
Second, we use MD simulations to study the permeation of molecules or peptides across biological membranes and membrane channels. Our approach is to employ free-energy-related simulation methods, in order to derive a quantitative understanding such processes.
Homepage Department/Research Group
Selected Recent Publications
- Metastable prepores in tension-free lipid bilayers, Christina L. Ting, Neha Awasthi, Marcus Müller, and Jochen S. Hub, Phys. Rev. Lett., 2018, in press
- Interpreting solution X-ray scattering data using molecular simulations, Jochen S. Hub, Curr. Opin. Struct. Biol., 49, 18-26 (2018)
- A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target-membrane insertion, Pablo Guardado-Calvo, Kalina Atkovska, Scott A. Jeffers, Nina Grau, Marija Backovic, Jimena Pérez-Vargas, S.M. de Boer, M.A. Tortorici, Gérard Pehau-Arnaudet, Jean Lepault, Patrick England, Peter J. Rottier, Berend J. Bosch, Jochen S. Hub, Félix A. Rey, Science, 358, 663-667 (2017
- Bayesian refinement of protein structures and ensembles against SAXS data using molecular dynamics, Roman Shevchuk and Jochen S. Hub, PLoS Comp. Biol., 13, e1005800 (2017)
- Energetics and mechanism of anion permeation across formate-nitrite-transporters, Kalina Atkovska and Jochen S. Hub, Sci. Rep., 7, 12027 (2017)
- Ultrafast anisotropic protein quake propagation after CO-photodissociation in myoglobin, Levin U.L. Brinkmann and Jochen S. Hub, Proc. Natl. Acad. Sci. USA, 113, 10565–10570 (2016)
- Thermodynamics of hydronium and hydroxide surface solvation, Jochen S. Hub, Maarten Wolf, Carl Caleman, Paul van Maaren, Gerrit Gronhof, and David van der Spoel, Chemical Science, 5, 1745-1749 (2014)
- Large Influence of Cholesterol on Solute Partitioning into Lipid Membranes, Christian L. Wennberg, David van der Spoel, and Jochen S. Hub, J. Am. Chem. Soc. 134, 5351–5361 (2012)