François Dehez  
Centre National de la Recherche Scientifique Research Associate

Phone :     +33-(0)3-83-68-40-98
Fax :         +33-(0)3-83-68-43-87
E-mail :


Biographical sketch

I received my B.Sc. in physical chemistry from Clermont-Ferrand University, France. In 1998, I joined the the Theoretical Chemistry group in Nancy. My Ph.D. project, sponsored by a Commissariat à l’Énergie Atomique (CEA) fellowship, has been dedicated to the study of the isotopic exchange reaction of lithium ions by crown-ethers in organic solvents using hybrid Quantum Mechanics / Molecular Mechanics methods. During this period I also contributed to the development of intermolecular potentials including an explicit description of the electronic polarization. After I obtained in 2002 my PhD. with honors, cum laude, I joined the chemistry department of the University of Bologna (Italy). As a European postdoctoral fellow I worked on artificial molecular switches and motors using molecular dynamics simulations. In October 2003, I was appointed research associate by the CNRS at the chemistry department of Nancy University. My research interests now focus on the interaction of peripheral proteins with phospholipid bilayers, transport processes across the biological membrane, and the development of new approaches for improving the description of intermolecular interactions in molecular simulations of biological systems.  


Scientific production

23 publications in international peer reviewed journals


Recent publications

  1. Krammer, E−.M.; Ravaud, S.; Dehez, F.; Frelet−Barrand, A.; Pebay−Peyroula, E.; Chipot, C.; High−chloride concentrations abolish the binding of adenine nucleotides in the mitochondrial ADP/ATP carrier family. Biophys. J. 2009, 97, L25−L27.
  2. Archambault, F.; Chipot, C.; Soteras, I.; Luque, F. J.; Schulten, K.; Dehez, F.; Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions. J. Chem. Theory Comput. 2009, 5, 3022–3031.
  3. Delemotte, L.; Dehez, F.; Treptow, W.; Tarek, M.; Modeling membranes under a transmembrane potential, J. Phys. Chem. B 2008, 112, 5547-5550.
  4. Dehez, F.; Archambault, F.; Soteras Gutiérrez, I.; Luque, F. J., Chipot, C.; An ab initio strategy for handling induction phenomena in metal ion complexes, Mol. Phys. 2008, 106, 1685-1696.
  5. Dehez, F.; Pebay-Peyroula, E.; Chipot, C.; Binding of ADP in the mitochondrial ADP/ATP carrier is driven by an electrostatic funnel , J. Am. Chem. Soc. 2008, 130, 12725-12733.

Recent publications

The lubricating role of water in the shuttling of rotaxanes
Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Chem. Sci. (2017) 139 (7): 293-5094

The Extended Generalized Adaptive Biasing Force Algorithm for Multidimensional Free-Energy Calculations
Tanfeng Zhao; Haohao Fu; Tony Lelievre; Xueguang Shao; Christophe Chipot; Wensheng Cai;
Journal of Chemical Theory and Computation (2017) 13 (4): 1566-1576

Tribute to Klaus Schulten
Emad Tajkhorshid; Christophe Chipot;
The Journal of Physical Chemistry B (2017) 121 (15): 3203-3205