Mgr. Jana Pavlíková Přecechtělová, Ph.D.

Department of Biophysics and Physical Chemistry,
Faculty of Pharmacy in Hradec Králové, Charles University,
Heyrovského 1203, Hradec Králové, 500 05, Czech Republic

Member of the research group Mathematical Pharmacy.

Phone: +420 495 067 488


09/2018–present research associate, Charles University, Hradec Králové, Faculty of Pharmacy, Department of Biophysics and Physical Chemistry

10/2015-06/2019 postdoctoral researcher, Central European Institute of Technology – Masaryk University, Brno.

04/2014–09/2015 postdoctoral researcher, Technical University Berlin, Berlin, Germany.

04/2012–03/2014 postdoctoral researcher, University of Montreal, Montreal, Canada.

07/2011–03/2012 postdoctoral researcher, Slovak Academy of Sciences, Bratislava, Slovakia.

10/2010–06/2011 postdoctoral researcher, Masaryk University, Brno.

Research interests

  • application of quantum chemical methods to the computation and prediction of NMR spectroscopic poperties 
  • multi-scale modelling approaches combing molecular dynamics, fragmentation techniques and density functional methods
  • design and implementation of density functional methods


Currently at FaF UK

  • Mathematics
  • Biophysics
  • Applied Statistics
  • Physical Chemistry
  • supervisor of 2 doctoral students


  • Applications of Computers in Chemistry (Technical University Berlin)
  • Advanced Methods of Theoretical Chemistry (University of Montreal)
  • Physical Chemistry (Masaryk University, Brno)


2010 - Ph.D. in Physical Chemistry, Masaryk University, Brno, Czech Republic.
2003 - Mgr. in Physical Chemistry, Masaryk University, Brno, Czech Republic.

Academic Stays

10/2004–8/2005 visiting Ph.D. student, University of Würzburg, Würzburg, Germany, Faculty of Chemistry and Pharmacy, Institute for Inorganic Chemistry, group of Prof. Martin Kaupp

Professional Training

Communicating Science to Diverse Audiences, University of East Anglia, Norwich, UK, Oct 2–4, 2017
PRACE winter school: High Performance Computing with DFT, SAV, Bratislava, Jan 25-28, 2016
11. ProFil-Program (training program for women in science), Technical University Berlin, Germany, 2015/2016
Research Funding as Career Development, Technical University Berlin, Germany, Oct 23–24, 2014
Professional Planning of Project Proposals, Technical University Berlin, Germany, Oct 20–21, 2014

Grants and Fellowships

01/2021 - 12/2023 GAUK grant (supervisor of PI), Calculation of NMR spin-spin couplings for intrinsically disordered proteins: a prospective tool to facilitate experimental NMR studies

01/2019–12/2022 Junior Czech Science Foundation Grant (PI), Grant no. 19-14886Y, Title: Reliable calculations and predictions of
NMR chemical shifts for the structural characterization of phosphorylated intrinsically disordered proteins.

04/2012–03/2015 Marie Curie International Outgoing Fellowship for Career Development, 7th European Framework Programme
of the European Commission, Grant no. 299336, Title: Development of modern density functional methods:
Combining the correlation factor model and the local hybrid approach.

08/2004–07/2005 doctoral scholarship awarded by Deutscher Akademischer Austausch Dienst (DAAD) for the research stay at the University of Würzburg, Germany.


[1] Pavlíková Přecechtělová, J., Mládek, A., Zapletal, V. & Hritz, J. Quantum Chemical Calculations of NMR Chemical Shifts in Phosphorylated Intrinsically Disordered Proteins. Journal of Chemical Theory and Computation 15, 5642–5658 (2019). URL

[2] Kadeřávek, P., Zapletal, V., Fiala, R., Srb, P., Padrta, P., Pavlíková Přecechtělová, J., Šoltésová, M., Kowalewski, J., Widmalm, G., Chmelík, J., Sklenář, V., and Žídek, L. Spectral Density Mapping at Multiple Magnetic Fields Suitable For NMR Relaxation Studies. Journal of Magnetic Resonance 266, 23–40 (2016). URL

[3] Pavlíková Přecechtělová, J., Bahmann, H., Kaupp, M. & Ernzerhof, M. Design of Exchange-Correlation Functionals Through the Correlation Factor Approach. The Journal of Chemical Physics 143, 144102 (2015). URL

[4] Přecechtělová, J., Bahmann, H., Kaupp, M. & Ernzerhof, M. Communication: A Non-Empirical Correlation Factor Model for the Exchange-Correlation Energy. The Journal of Chemical Physics 141, 111102 (2014). URL

[5] Přecechtělová, J.  Munzarová, M. L., Vaara, J., Novotný, J., Dračínský, M., Sklenář, V. Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations. Journal of Chemical Theory and Computation 9, 1641–1656 (2013). URL

[6] Přecechtělová, J., Novák, P., Munzarová, M. L., Kaupp, M. & Sklenář, V. Phosphorus Chemical Shifts in a Nucleic Acid Backbone from Combined Molecular Dynamics and Density Functional Calculations. Journal of the American Chemical Society 132, 17139–
17148 (2010). URL

[7] Přecechtělová, J., Padrta, P., Munzarová, M. L. & Sklenář, V. 31P Chemical Shift Tensors for Canonical and Non-Canonical Conformations of Nucleic Acids: A DFT Study and NMR Implications. The Journal of Physical Chemistry B 112, 3470–3478 (2008). URL

[8] Přecechtělová, J., Munzarová, M. L., Novák, P. & Sklenář, V. Relationships between 31P Chemical Shift Tensors and Conformation of Nucleic Acid Backbone: A DFT Study. The Journal of Physical Chemistry B 111, 2658–2667 (2007). URL



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