Laboratory of Asymmetric Catalysis
The Kalek Research Group

Molecular Modelling

We routinely apply modern computational quantum chemical methods in the course of our work. These are used to investigate reaction mechanisms and origins of various selectivities displayed by catalytic processes. Additionally, we want to apply computational chemistry not only for the rationalization of experimental findings, but also to use its predictive power to design new efficient chiral catalysts and to fine-tune their structure. Integration of the molecular modelling, resembling an in silico high-throughput screening of drug candidates, already at such an early stage is expected to greatly streamline the overall method development.

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| The Kalek Laboratory @ Centre of New Technologies | University of Warsaw | E-mail: m.kalek@cent.uw.edu.pl | Tel: +48 22 5543730 |