Current Research
Collective variable biases for molecular simulations
Implementation in NAMD, LAMMPS, GROMACS and VMD with the Collective Variables Module: collaboration with Giacomo Fiorin (NIH, MD, USA), Hubert Santuz (LBT, IBPC).
See our article, Using collective variables to drive molecular dynamics simulations, Molecular Physics' most read article with more than 12000 full-text views.
Biasing and free energy methods
Collaboration with Tony Lelièvre and Gabriel Stoltz (CERMICS, ENPC, Paris).
Calculation of Standard Binding Free Energies
Collaborations with Grace Brannigan (Rutgers Camden, NJ, USA), Élise Duboué-Dijon (LBT, IBPC).
Pentameric Ligand-Gated Ion Channels
- evolution: see our molecular phylogeny of pLGICs, described in this article
- bioinformatics: see the Pro-loop database here (work in progress, feedback is welcome)
- structure and function
- modulation by lipophilic molecules, in particular...
- ...molecular mechanisms of general anesthesia
Collaboration with Grace Brannigan (Rutgers Camden, NJ, USA), Wayland Cheng (Wash U. St Louis, MS, USA).