Our challenge is the predictive modeling dedicated to atomically precise technology for the following topics:

• oxidation (Si, SiGe), growth and self assembled monolayers
• biomolecular interactions

For non biological systems, we have developed multi-scale strategies combining ab initio, kinetic Monte Carlo and mesoscopic modelling tools. For biomolecules, we have developed a new treatment of molecular flexibility (Static Modes) which is based on the concept of “induced-fit” and authorizes the blind prediction of the conformational response of a molecule submitted to an external excitation. The approach is validated on the protease HIV-1 and constrained DNA.

During this period, our main achievements are :

• inorganic materials: Si oxidation, Ge condensation, SnO2 surfaces for sensing, High-k materials deposition, Si nanodots.
• organic/inorganic interfaces: PNIPAM molecules and SAMs (Self Assembled Monolayers)
• Biomolecules: development of Staic Modes, Free access to static modes on a web Data Bank (www.laas.fr/FLEXIBLE).
• Software produced: FLEXIBLE, HIKAD & OXCAD (transferred to CEA DAM), Sn02_CAD.

(a) Opening/closing movement of the flaps

(b) cover of EPJ January 2009

Partnerships:

• Inside the LAAS:
  • gas sensing modeling (M2D partnership); biomolecular interactions (RIS), PNIPAM (N2IS),
• National level:
  • Establishment of a joint research team (ERC: Equipe de Recherche Commune) with CEA DAM, CEA-LETI (nanodots), LPPM-Orsay (oxidation)
  • ANR : OSIGE-SIM, LN3M, Jeune chercheur, NANOBIOMOD, ITAV ALMA
• International level:
  • Finland, : ALEBOND (VTL)
  • US: CNRS-NSF (Rutgers University); University of Texas Dallas, University of Southern California.