Motivations

Our group develops and applies predictive atomistic models for technological processes and biology. We rely on a multi-scale approach, utilizing a wide range of expertise, including quantum calculations, kinetic Monte Carlo, and the development of original tools.

• Our goal is to advance multi-scale modeling towards in silico engineering tools dedicated to the physico-chemical challenges of micro-nano-bio-technologies.
• Our challenge is to provide predictive modeling that surpasses the constraints/limitations of experiments and guides and controls technological processes at the atomic scale.

The expertise of our group is built on mastering and developing original tools based on:

• Density Functional Theory (DFT) or Molecular Dynamics calculations to decipher elementary physico-chemical mechanisms
• Kinetic models such as Kinetic Monte Carlo or chemical kinetics for large-scale simulations with the atomic precision required by technological processes
• Specific tools dedicated to biomolecules, allowing the description of their structure, flexibility, and interactions.

Permanent Members

• Marie BRUT (Head) Maître de conférences UPS (section 28 du CNU),
  Développement de nouvelles méthodologies dédiées au criblage de mutations dans les oncoprotéines.
  Page personnelle de Marie Brut
• Anne HEMERYCK, CNRS Senior Researcher (Chargée de recherches HDR, section 08),
  Development and application of multi-scale computational methods dedicated to physical and chemical problems in materials science for applications in micro and nanotechnologies.
  Page personnelle de Anne Hémeryck
• Antoine JAY, CNRS Senior Researcher (section 08),
  Défauts d'irradiation dans le silicium.
  Page personnelle de Antoine Jay
• Georges LANDA, Directeur de recherches CNRS (section 08),
  Modélisation et simulations à l'échelle atomique pour les nano-biotechnologies.
  Page personnelle Georges Landa