Department of Computer Science

Dr. Bernhard Reuter

Office C112b
Email: bernhard.reuterspam
Phone: +49 7071 29 70419

Further Affiliations
  • Guest Researcher
    Computational Molecular Design
    Dept. of Numerical Mathematics
    Zuse Institute Berlin (ZIB)
    Takustrasse 7, 14195 Berlin, Germany
Academic Degrees
  • Doctorate (Dr. rer. nat.) in Theoretical Physics, University of Kassel, Germany, 2018.
    Thesis: Generalisierte Markov-Modellierung von Nichtgleichgewichtssystemen: Simulation und Modellierung der Amyloid-β-(1-40)-Konformationsdynamik unter Mikrowelleneinfluss
    Grade: summa cum laude (with highest honor)
  • Diploma in Physics (Dipl.-Phys.), University of Kassel, Germany, 2013.
    Thesis: Faltung kleiner Lennard-Jones-Proteine unter dem Einfluss von Temperaturgradienten in einem reduzierten Modell
    Grade: very good
Research Interests
  • Statistical Machine Learning
  • Bioinformatics
  • Medical Informatics
  • Computational Biology
  • Molecular Dynamics
  • Markov Modeling
  • in particular:
    • Development of methods and tools to predict drug-resistance profiles from whole genome sequencing (WGS) data to enable clinicians to conduct individualized therapy regimens for multidrug resistant tuberculosis (MDR-TB) patients.
    • Simulation and modeling of bio-molecular non-equilibrium systems.
    • Development of data-based methods (i.e., the Generalized Perron Cluster Cluster Analysis (G-PCCA)) to model bio-molecular non-equilibrium processes.
  • Bernhard Reuter: Generalisierte Markov-Modellierung - Modellierung irreversibler β-Amyloid-Peptid-Dynamik unter Mikrowelleneinfluss. Springer Spektrum, Wiesbaden, 2020;
  • Bernhard Reuter, Marcus Weber, Konstantin Fackeldey: Generalized Markov modeling of nonreversible molecular kinetics. Invited paper on the special topic of Markov Models of Molecular Kinetics in The Journal of Chemical Physics, 150, 174103 (2019);
  • Bernhard Reuter, Marcus Weber, Konstantin Fackeldey, Susanna Röblitz, Martin E. Garcia: Generalized Markov State Modeling Method for Nonequilibrium Biomolecular Dynamics: Exemplified on Amyloid β Conformational Dynamics Driven by an Oscillating Electric Field. Journal of Chemical Theory and Computation, 14(7), 3579–3594 (2018);
Selected Conference Contributions
Selected Code
  • gpcca - A Generalized Perron Cluster Cluster Analysis (G-PCCA) MATLAB program to coarse-grain reversible AND non-reversible Markov state models: