Current Position: |   | Group leader of the Laboratoire de Dynamique Moléculaire at the
Institut de Biologie Structurale in Grenoble, France. |
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Research Interests: |   |
The development and application of computational and theoretical tools for understanding processes of biological interest at the
molecular level.
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Algorithmic Projects: |   |
- Hybrid quantum mechanical/molecular mechanical (QM/MM) potentials for studying reactions in solution and in enzymes.
- Methods for determining the free-energy profiles and the rates of transition processes in complex systems.
- Conformational search techniques.
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Application Projects: |   |
- Various enzymatic reaction mechanisms. Recent studies have concerned cAMP-dependent protein kinase, chorismate mutase,
hypoxanthine-guanine-xanthine phosphoribosyltransferase, neuraminidase and the penicillin-binding
proteins.
- Conformational transitions and ligand-diffusion in proteins. Recent studies have concerned catalase and the
H-protein.
- Simulation of self-assembly and self-organization processes.
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