The Molecular Simulation Group


*1978, German


Center for Theoretical Chemistry

Ruhr University Bochum, D-44780 Bochum, Germany



Since   2014    Professor (W2)  for Molecular Simulation, Ruhr University Bochum, Germany

2012 2014    Emmy Noether Research Group Leader, Johann Wolfgang Goethe University Frankfurt, Germany

2008 2012    Postdoctoral Research Fellow, Molecular Dynamics Group, University of Groningen, The Netherlands

2007 2008    Postdoc, Theoretical Biophysics Department, Max Planck Institute for Biophysical Chemistry, Göttingen, Germany



2007                Dr. rer. nat., Max Planck Institute for Biophysical Chemistry, Göttingen, Germany (with distinction)

2003                Diploma in Chemistry, Technical University Braunschweig, Germany (with distinction)



2012 2018    Emmy Noether Fellowship of the German Research Foundation (DFG)

2008 2011    Veni Postdoc Fellowship of the Netherlands Organisation for Scientific Research (NWO)

2007               FIZ Chemie Berlin PhD Award from the CIC (Chemistry-Information-Computer) division of the German Chemical Society (GDCh)

2004 2006    PhD Scholarship from the Boehringer Ingelheim Fonds (BIF)

2003                Braunschweiger Hochschulbund Award for the best Diploma in chemistry

2002               Braunschweiger Bürgerpreis for outstanding student achievements




Theoretical chemistry and biophysics, biomolecular simulation, computational structural biology


complete list:


·      H. Göddeke, L. V. Schäfer. Capturing Substrate Translocation in an ABC Exporter at the Atomic Level. J. Am. Chem. Soc. 142, 12791 (2020).

·      O. Fisette, G. F. Schröder, L. V. Schäfer. Atomistic Structure and Dynamics of the Human MHC-I Peptide-Loading Complex. Proc. Natl. Acad. Sci. U.S.A. 117, 20597 (2020).

·      S. Wingbermühle, L. V. Schäfer. On Obtaining Boltzmann-Distributed Configurational Ensembles from Expanded Ensemble Simulations with Fast State Mixing. J. Chem. Theory Comput. 15, 2774 (2019).

·      M. Prieß, H. Göddeke, G. Groenhof, L. V. Schäfer. Molecular Mechanism of ATP Hydrolysis in an ABC Transporter. ACS Cent. Sci. 4, 1334 (2018).

·      O. Fisette, C. Päslack, R. Barnes, J. M. Isas, R. Langen, M. Heyden, S. Han, L. V. Schäfer. Hydration Dynamics of a Peripheral Membrane Protein. J. Am. Chem. Soc. 138, 11526 (2016).