Laboratoire de chimie théorique Université de Lund
- Boursiere
2009 - 2011
Lund Universitet
- Post-doctoral position
2009 - 2011First I have studied the stability and the accuracy of an advanced QM/MM free energy perturbation method (QTCP) to calculate reduction potentials in proteins.
Second, I have studied the effect of the solvation and surface exposure of the reduction potentials of two groups of iron-sulphur proteins (Ferredoxins and the high-potential iron-sulphur proteins).
Third, I studied the reaction mechanism of sulphite oxidase, a molybdenum enzyme using QM/MM methods.
Laboratoire de chimie théorique
- Doctoral position
2006 - 2009Lead, in particular the Pb2+ cation, is responsible for the poisoning known as Saturnism. However, lead is a metal whose chemistry is still unfamiliar and which requires further theoretical investigations to better understand its effects within a biological environment.
At a more fundamental level, it concurs to better understand the origin of structural transitions between holodirected and hemidirected complexes. To this end, a systematic study of lead(II) complexes [PbLn]2+ has been carried out and the electronic structure of the different systems has been studied by means of the ELF (Electron Localization Function) topological analysis. Therefore it has been shown how the holo/hemidirected transition influences the electronic density of the monosynaptic basin V(Pb) corresponding to the lone pair of the Pb2+ cation. The study was extended to anionic and mixed ligands.
Furthermore, the seek for lead-specific chelates has led to study various ligands expected to stabilize the 6s2 lone pair.
Moreover, a case study of metalloezymes and metalloregulators was conducted to understand the influence of the lead cation in the organism.
Finally, the need to take into account solvation and the proteic environment of Pb2+ led to consider using of Molecular Mechanics (SIBFA), the first step being the parametrisation of the cation.
