Molecular modelling and simulation

The group focuses on molecular modelling and simulation of a variety of systems, from the chemically simplest systems such as water and aqueous solutions to important chemical processes in biological systems, including membranes and membrane proteins. We use a variety of computational methods, including classical mathematical modelling, quantum chemical calculations and molecular dynamics simulations. The results of the simulations are always complemented by appropriate spectroscopic techniques such as FT-IR, Raman, NMR and UV, which are developed in collaboration with many experimental groups in the country and worldwide.

Areas of research

  • Spontaneous association of a highly charged arginine-rich cell-penetrating peptide
  • Arginine "magic": from the pairing of guanidine cations in aqueous salt solutions to the penetration of charged peptides into cells
  • Mechanism of cell penetration by permeabilization of late endosomes: interplay between multivalent TAT peptide and bis(monoacylglycero)phosphate

Mario Vazdar
  • 15.03.23


Contact list

Department of Mathematics, Informatics and Cybernetics
Technická 5
166 28 Prague 6–Dejvice
Czech Republic



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