Molecular dynamics calculations – running

Our research group has been studying aromatic amino acid ammonia-lyases and aromatic amino acid aminomutases for the last decade. Besides the experimental investigations the computational approach has become a major part of our research. Regarding this discipline, our goals are to discover the mechanism of the enzyme catalyzed chemical reaction, to determine the function of the key residues and to understand the distinct behavior of the divers substrates.
Finding the answers to these questions will enable us to design more efficient enzymes, or even entirely new biotransformations. This knowledge can be used also in the rapidly growing bio medicine discipline. In this project we will investigate the behavior of these aromatic amino acid ammonia-lyases and aromatic amino acids aminomutases under different conditions using molecular dynamics tools.

Project owner:
Bata Zsófia (Szerves Kémia és Technológia Tanszék)
Web address:
Szerves Kémia és Technológia Tanszék (VBK-SZSKEM)

Dr Farkas Ödön, ELTE
Dr Vértessy G Beáta, Enzimológia Intézet
Dr Paizs Csaba, Babes-Bolyai Tudományegyetem, Kolozsvár