My Research
I am a computational chemical biologists specialized in the study and prediction of bioinorganic architectures.
Hi, I'm Jean-Didier
Maréchal
Professor at Universitat Autònoma de Barcelona
I am a computational chemist with a wide experience on a broad spectrum of techniques (i.e. from Homology Modeling, MD, QM/MM). My research interests are centered on the computationally aided molecular designs of bioactive molecules and supramolecular complexes. The work performed in my team is mainly dedicated to the development of integrative computational approaches for biomedicinal and biotechnological applications. Our research interests are broad although principally articulated around two main blocks: the study and prediction of drug efficiency and toxicological profiles (ADME and side effects) and the development of artificial enzymes.
In these two lines, a substantial amount of efforts is dedicated to metal containing systems. Hence, we are of the leader in simulating metal mediated protein-ligand interactions and eventually subsequent catalytic mechanisms. These interactions have mainly remained orphan of computational inputs so far and their understanding can open major avenues in fields as variables as the fight against Alzheimer disease, erradication of pathogens by iron starvation or the design of environmentally friendly artificial metaloenzymes.
