Computational investigation of enzyme reactions – running

Our research group has been working on the preparation and application of lipases, aromatic amino acid-lyases and aromatic amino acid aminomutases. Important parts of our work are the theoretical, computational investigations. Regarding this discipline, one of the most exciting goal is to discover the mechanism of the enzyme catalysed chemical reaction, because the revelation of the elementary reactions, the key residues, the substrate criteria enables us to design more efficient, or even entirely new biotransformations. This knowledge can be used also in the rapidly growing bio medicine discipline. For the investigation of enzyme catalysed chemical reactions, we wish to use the ONIOM method, combining quantum and molecular mechanics, that allows to model such large systems. Apart from chemical reactions, we wish to study physical reactions also with the aid of molecular dynamics, which can give an insight for example to the enzyme stability.

Project owner:
Bánóczi Gergely (Szerves Kémia és Technológia Tanszék)
Web address:
Szerves Kémia és Technológia Tanszék (VBK-SZSKEM)

Elnyert pályázat:
OTKA NN-103242
Dr Farkas Ödön, ELTE
Dr Vértessy G Beáta, Enzimológia Intézet
Dr Paizs Csaba, Babes-Bolyai Tudományegyetem, Kolozsvár