Göttinger Graduiertenschule für Neurowissenschaften, Biophysik und Molekulare Biowissenschaften

Hub, Jochen, Dr.

  • Since 2012 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

  • Organic molecules on the surface of water droplets - an energetic perspective, Jochen S. Hub, Carl Caleman, and David van der Spoel, Phys. Chem. Chem. Phys., 14, 9537-9545 (2012).
  • 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).
  • Atomistic simulation of ion solvation in water explains surface preference of halides, Jochen S. Hub, Carl Caleman, Paul J. van Maaren, and David van der Spoel, Proc. Natl. Acac. Sci. USA 108, 6838-6842 (2011).
  • Potentials of mean force and permeabilities for carbon dioxide, ammonia, and water flux across a Rhesus protein channel and lipid membranes, Jochen S. Hub, Fritz K. Winkler, Mike Merrick, and Bert L. de Groot, J. Am. Chem. Soc. 132, 13251-13263 (2010).
  • Quaternary and tertiary T-R transitions of human hemoglobin in molecular dynamics simulations, Jochen S. Hub, Marcus B. Kubitzki, and Bert L. de Groot, PLoS Comp Biol 6(5), e1000774 (2010).