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

Water-Controlled Switching in Rotaxanes
Shuangli Du; Haohao Fu; Xueguang Shao; Christophe Chipot; Wensheng Cai;
The Journal of Physical Chemistry C (2018) 122 (16): 9229-9234

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA
Hong Zhang; Hugo Gattuso; Elise Dumont; Wensheng Cai; Antonio Monari; Christophe Chipot; Francois Dehez;
Molecules (2018) 23 (2): 129-
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations
Haohao Fu; James C. Gumbart; Haochuan Chen; Xueguang Shao; Wensheng Cai; Christophe Chipot;
Journal of Chemical Information and Modeling (2018) 58 (3): 556-560