Current projects

Enzyme catalysis in non-aqueous solvent

Enzymes can exhibit catalytic activity not only in their natural aqueous environment, but also in organic solvents. This is advantageous for their use in technological applications, because many synthetic reactions which do not occur in water take place in organic solvents,  e.g. water-insoluble reagents can be transformed, while unwanted degradation side reactions are suppressed.

EOS

However, in such environment the reaction rates are substantially slower, often 4-5 orders of magnitude.Therefore, the key goal in this field is to retrieve the catalytic activity by adding activators such as salts or small amounts of water. Changing the solvent significantly alters not only enzyme activity, but also  chemo-, regio-, and enantioselectivity, synthetically the most valuable property of enzymes. The underlying molecular mechanisms of the observed phenomena have remained elusive. Using various molecular simulation techniques we are trying to get insight into these problems at molecular level.

Influence of ions on water dynamics

The impact of ions on the structure and dynamics of water has been extensively studied for decades. The first fundamental question is whether ions retard or accelerate water dynamics. Most salts retard the dynamics of water, but some salts like CsI have an opposite effect. We combine molecular dynamics simulations with analytic modeling  to provide a detailed molecular picture of the change of water dynamics next to the ions.

IonsJump

Ion pairing in different areas

  • in photoelectron spectroscopy
  • peptide salt bridge stability upon different degrees of hydration
  • computational studies of salt solutions and comparison with neutron scattering data
  • ion-ion and ion-peptide bond interactions in bulk water by DFT based Born-Oppenheimer molecular dynamics
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