Dr. David Řeha, PhD


Head of the laboratory
Zámek 136, CZ 373 33 Nové Hrady
Phone: +420 389 033 801

Current projects

The modelling of biomolecular systems and the study of intermolecular interactions using computational methods including molecular dynamics (MD) simulations, quantum mechanics/molecular mechanics (QM/MM) calculations, and molecular docking. Current research projects are focused on studying the functional properties of DNA and a wide range of proteins including membrane proteins; the study of mechanisms of enzymatic reactions and modelling their transition states; the study of charge transfer in DNA, photosynthetic proteins, and redox proteins; and calculation of spectroscopic properties (IR, NMR, UV) of macromolecules. Development of the new methods and their implementation for computational studies of biomolecules, e.g., MM polarization for QM/MM calculations.

Past Projects

  • 2009-2011 Postdoc: Department of Biological Sciences, University of Essex, Colchester, United Kingdom
    Project: Implementation of MM polarization in QM/MM calculations
    PI: Prof. Christopher Reynolds

  • 2007-2009 Postdoc: School of Physics and Astronomy, University of Leeds, United Kingdom
    Project: A Multi-Scale Model of Charge Transport through Melted, Stretched and in vacuo DNA Structures>
    PI: Dr. Sarah Harris

  • 2005-2006 Postdoc: National Centre for Bimolecular Research, Faculty of Science, Masaryk University, Brno, Czech Republic.
    Project: Ab initio calculations of the NMR parameters of the DNA.
    PI: Prof. Vladimir Sklenar

  • 2000-2005 PhD Study: Faculty of Science, Charles University, Prague, Czech Republic Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic
    Field of Study: Physical Chemistry
    Topic of PhD Thesis: „Ab Initio Calculations and Molecular Dynamics Simulations of Biomolecules in the Gas Phase and in Aqueous Solution.“
    Supervisor: Prof. Pavel Hobza

  • 1995-2000 MS Study: Faculty of Science, Charles University, Prague, Czech Republic
    Field of Study: Physical Chemistry
    Topic of Diploma Thesis: „Theoretical Study of Interaction between Intercalators and DNA“
    Supervisor: Prof. Pavel Hobza




Institute publications in impacted journals