Team 4: Neurotransmitters

Team leader: Dr. DLEMIL Rayenne

Objectives

The research within our team is based on the understanding of new approaches, the application of current theoretical methods and the mastery of molecular modeling techniques in order to predict structures and to elucidate the physico-chemical properties of molecules.

The objectives of our research theme concern the theoretical study of inclusion complexes neurotransmitter: cyclodextrins using the ONIOM approach and DFT density functionalities to ensure the best computational accuracy-cost ratio.

The analysis of the geometries of these macromolecules carried out by the so-called NBO methodology makes it possible to determine the different intermolecular interactions between host-guest. The QSAR approach has been used to propose a model linking the complexation energy to different electronic and structural properties.

Scientific Foundations

  1. Mastery of quantum chemistry methods (semi empirical, DFT, ...) and new approaches (ONIOM, QSAR, ...)
  2. Mastery of appropriate programs.
  3. Validation of molecular models by comparison with experimental results.

Keywords

Molecular modeling, Quantum mechanics, inclusion complexes, ONIOM, DFT and NBO.