Marc Delarue

  We are developing new computational methods to calculate the electrostatics of proteins, understand their dynamical properties and simulate transitions between two known conformations of the same macromolecule.

We work with archaeal DNA polymerases (PolB) that were evolved to accept xeno-nucleotides to understand the molecular basis of their changed specificity. We use this information to engineer new DNA polymerases to synthesize variants […]

We study the mechanism of DNA Repair of (DNA) Double Strand Breaks  through the so-called Non-Homologous End Joining (NHEJ) process  in mammals using x-ray crystallography and structural studies of pol mu and Tdt

We study the structure and function of ligand-gated ion channels by X-ray crystallography to understand  i) the gating mechanism (opening of the pore upon agonist binding)  ii) the permeation mechanism (transport of ions through […]

This software allows to calculate the most probable pathway between two conformational states of the same macromolecule, using the Elastic Network model for the Energy landscape of each of the two states. See http://lorentz.dynstr.pasteur.fr/joel/index.php

 We have developed a new way to calculate electrostatics properties of biological macromolecules in a polarizable solvent: AquaSol.  We can then compute the solvent density around proteins as well as their SAXS spectra: AquaSAXS.

This software helps in understanding the dynamical properties of (very) large macromolecular assemblies, through Normal Modes. The software is co-developed with Patrice Kohl (UC Davis, USA). Please visit our older web page on Normal […]