Chemistry Sessions

Title: Multiscale molecular modelling:  Applications to chemical reactivity and transport across cell membranes

Abstract: Through a few examples, we will show interactions between theory and experience.

The first example will concern the mechanistic study of Fe-Ni complexes in aqueous solution through interaction with graphene and which can convert CO2 into CH4.1 We will present our results about the first steps of this mechanism. First, we will show how the complex interacts with the graphite surface. For this, we have used the SurfOnDock2  to generate the geometry for molecules on surfaces and find the most stables. In a second step, we will show how CO2 interacts and coordinates with the complex and we will study the possible sites of protonation.

A second example will focus on the transport of non-charged cyclopeptides across cell membranes. Promising recent experimental results (non published results) provide compounds of the same family but with very different permeability properties. Simulations will shed light on the molecular details as a function of the environment (aqueous or lipophilic) and during the permeation processes.3 We will propose a rationalisation and understanding of the structure/permeability relationships, through both the structural study of these cyclopeptides in different media (polar and hydrophobic), but also the simulation of their penetration through the lipid membrane.

A third example will present the Theoretical investigations on the [3+2] cycloaddition reaction of aziridines with ketenes catalyzed by lithium salts

Title: From Natural Products to New Synthetic Methods

Abstract: The development of flexible synthetic pathways that provide easy access to both natural products and analogues continually requires new and more effective strategies. Overs the past years, we have been studying the reactivity of ketenes in various cycloaddition reaction, recently exploring the use of ketenes in flow chemistry, and developing the synthesis of a variety of natural product, the most recent being (–)-Omuralide. We have also been investigating the synthesis of lycorine type alkaloids using tandem metathesis and new chiral amide equivalent for the controlled synthesis of a,b-chiral amines. Our recent results in these areas will be presented.

Pr Jean-François Poisson is developing novel synthetic methods for the total synthesis of natural products; he has experience in organometallic chemistry and organic synthesis in general, with a recent interest in flow chemistry to master the instability of highly reactive species. His research span from ketene cycloadditions, to the synthesis of chiral amines using chiral imidates, and the synthesis of high valency sulfur derivatives. In addition, in the organic synthesis group in Grenoble, the research activities cover a large array of organic chemistry fields, from the chemistry at the origin of life, the reactivity of nitrones in the synthesis of potent iminosugars and the synthesis of heterocycles with antibiotic properties, to catalysis with asymmetric carbene reactions and sustainable multi-catalysed cascade reactions.

Title: Synthesis and engineering of biomolecules for diagnostic and therapeutic applications

Abstract: The team’s research activity focuses on the chemistry of biomolecules (nucleic acids, sugars, peptides, proteins) in order to design macromolecular systems for diagnostic or therapeutic applications in the health field (cancer, neuropathies, bacterial and viral diseases). In addition to the use of ligation strategies, the team is experienced in physico-chemical and biochemical studies (ITC, SPR, BLI, AFM, CD, ELISA, fluorescence assays…), molecular and cellular biology. Dr. S. Chierici, assistant professor, who will introduce the team, is involved in AD research projects. She studies the interactions of synthetic ligands with amyloid fibrils, and develops synthetic tau fibril models.

Keywords: Chemical Biology, Biomolecules, Ligation strategies, Physico-chemical studies

Contact: S. Chierici, Assistant professor, Department of Molecular Chemistry

Team: Engineering and Biomolecular Interactions

https://dcm.univ-grenoble-alpes.fr/research/i2bm-team