Lecture: 'New Computational Developments for the Design of Chemobiological Architectures'

In the recent years, Maréchal group developed, tested and applied a series of computational strategies for the study and design of novel chemobiological architectures with a clear focus toward bioinorganic systems. From standard protein-ligand dockings to multi-scale approaches and including the development of their multi-objective molecular constructor 'GaudiMM', their work allowed to better understand the molecular mechanism of some of these species and how to design new ones.

Maréchal most important contribution has focused on artificial metalloenzymes, a novel kind of biocatalysts obtained by the incorporation of homogenous catalysts into biological frameworks. But with time and experience they added novel activities like the prediction of the binding of metallodrugs to protein, the formation to siderophores or the development of biosensors.

Here, Maréchal presents the underpinning concepts of his strategies and summarize the most important results. Focus will be given on his group updates on protein-ligand docking approaches and how this had a positive impact on their prediction of metal protein interactions.

About

Prof. Jean-Didier Maréchal, double Ph.D. in Chemistry and Bioinorganic Chemistry from Universitat Autònoma de Barcelona (UAB) and the Université Paris Sud, is team leader of the Biological Chemistry section of the Molecular Modeling of Transition Metal systems at the UAB with a wide experience on a broad spectrum of techniques (i.e. from Homology Modeling, MD, QM/MM). His research interests are centered on the computationally aided molecular designs of bioactive molecules and supramolecular complexes.

Ver PDF con cartel anunciador