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Publications by year (2006-2017)


-String method simulation of the transition pathway for GLIC, with Pr Toby W. Allen (Melbourne, Australia, corresp. author) PNAS
-X-ray structures of GLIC with Barbiturates, with Pr. Trevor Smart (UCL, UK) (J. Biol. Chem.) Editor's pick, Feb 3, 2017 (see here)


DNA Polymerases and DNA Repair

-X-ray structure of Archaeal polD DNA polymerase reveals a catalytic site similar to multi-subunit RNA polymerases that are found in all domains of life, by L. Sauguet, P. Raia, G. Henneke and M. Delarue, Nature Comms. (Sept 2016). See F1000.

-Structural basis for an unexpected "in trans" templated activity by TdT: implications for V(D)J recombination and DNA double-strand-breaks repair in eukaryotes, J. Loc'h, S. Rosario and M. Delarue, Structure (Sep 2016). See F1000.

Pentameric Ligand-gated ion channels: drug binding sites in different conformational states

-X-ray structures of GLIC with Xenon, in the open and pre-activation states (PLoS One).
-X-ray structures of GLIC with Bromoform with MD studies by M. Baaden and coll. (Structure).


-TdT structures in complex with a DNA synapsis shed new light on DNA Double-Strand-Break Repair by NHEJ (EMBO J., Mar 2015).

-Structure of a GLIC-GlyR chimera with P.-J. Corringer (PNAS, Feb 2015)
-Structural characterization of allosteric binding sites in GLIC (Acta D, March 2015) see F1000


-Structural basis for the gating mechanism in GLIC (PNAS, Jan 2014), see F1000
-A structural perspective in the pharmacology of pLGICs (BBA, May 2014)


-Structural basis for ion permeation in GLIC (EMBO Journal, Jan 2013) at 2.4 Angstrom
-Structural basis for alcohol potentiation in mutant of GLIC (Nature Comms, April 2013) see F1000

-Snapshots of Terminal deoxynucleotidyl transferase caught in action: dynamical aspects of the two-metal-ion mechanism (J. Gouge et al., J. Mol. Biol., Jul 2013)
-Structures of inhibitors of Tdt, with G. Maga (Milan) and R. di Santo (Roma), J. Med. Chem., Sep 2013.


-Structure of DNA pol B from P. abyssi in editing mode by J. Gouge et al. (JMB)

-A review on cys-loop receptors in Structure here
-The locally-closed form for GLIC in 2012, see F1000


-The structure of a complex of general anesthetics with GLIC in 2011, see F1000


-1 micro-second long MD simulation of GLIC in 2010, see F1000


-The structure of the open form of GLIC in 2009, see F1000

-The AquaSol model was extended to include solvent-solvent interactions in PRL, see F1000


AquaSAXS, a web-based software to calculate SAXS spectra from PDB coordinates, including the solvent density predicted by AquaSol, is now available on-line. See article.
The dipolar solvent model was described in Biophysical Journal (coll. H. Orland).
The web server of AquaSol and a new implementation due to P. Koehl is here.

MinActionPath (MAP) web server can be used to generate the most probable trajectory between two known structural forms of the same macromolecule (Franklin et al., 2007).

Installation of NOMAD_Ref web server (see Ref. here).
Installation of PDB_Hydro web server (see Ref. here). This was later replaced by AquaSol.

These sites provide online servers for algorithms such as normal mode calculation, structural refinement, solvation, mutation and (later) transition path calculation.
The primary application is for biological macromolecules like proteins or DNA or complexes thereof.

Go to Main site for more details on the group activities.

NOMAD-Ref web server
Normal Mode Analysis
NOMAD-Ref web server
Normal Mode Refinement
PDB_Hydro web server
Mutation & Solvation: Dipolar solvent
PDB_Hydro web server
AquaSaxs web server

  Marc Delarue http://lorentz.dynstr.pasteur.fr