- Interaction and reactivity of biomolecules with clay surfaces :
Adsorption of nucleobases over Na+- Montmorillonite surface has been investigated through periodic DFT calculations . After screening various adsorption modes of nucleobases over dry montmorillonite surface and exploring the adsorption/solvation of alkali cation in the hydrated clay interlayer, the behaviours of nucleobases have been investigated through ab-initio MD.
- Zeolite basicity : Adsorption and disproportination of N2O4 over alkali cation exchanged Faujasite Y :
Hard DFT based reactivity descriptors (MEP) were used to investigate the reactivity of basic zeolites with respect to alkaly metals. In addition it has been shown that the N2O4 disproportionation on Y zeolites is easier when cations are present on site III thus stabilizing reaction intermediaire which is linked to the number of interaction with cations and to their Lewis acidity.
- Study of the fragmentation mechanisms of DNA/RNA nucleobases :
The fragmentation of DNA/RNA nucleobases have been explored through a systematic DFT based-investigation. Transition and intermediary states corresponding to all fragmentation mechanisms have been identified in comparison with experimental mass spectra.
- Non-covalent interactions in biomolecules studied through DFT-based reactivity descriptors :
Study of the influence of the stacking interaction on the hydrogen bonding capacity of biomolecules.
It has been shown that the H-bonding donating or accepting capacity of an aromatic base may be tunned by stacking aromatic molecules through charge transfer. The study first applied to simple aromatic bases such as pyridine, phenol and extended to RNA/DNA bases. For nucleobases the influence of stacking present remains rather weak.