Timeline
Marc Delarue
Head of Structure
11 Mar 2025
publication
Vestibular modulation by stimulant derivatives in a pentameric ligand-gated ion channel.
Read more07 Mar 2025
publication
Crystal structures of monomeric BsmI restriction endonuclease reveal coordinated sequential cleavage of two DNA strands.
Read more14 Dec 2024
publication
Discovering cryptic pocket opening and binding of a stimulant derivative in a vestibular site of the 5-HT3A receptor
Read more06 Dec 2024
publication
Crystal structures of monomeric BsmI restriction endonuclease reveal a coordinated action of its two distinct active sites to sequentially cleave the two DNA strands
Read more09 Oct 2024
23 May 2024
publication
MinActionPath2: path generation between different conformations of large macromolecular assemblies by action minimization
Read more07 Feb 2024
14 Dec 2023
publication
Molecular basis for proofreading by the unique exonuclease domain of Family-D DNA polymerases.
Read more13 Jun 2023
publication
Analyzing the Geometry and Dynamics of Viral Structures: A Review of Computational Approaches Based on Alpha Shape Theory, Normal Mode Analysis, and Poisson–Boltzmann Theories
Read more27 Apr 2023
22 Apr 2023
18 Apr 2023
publication
Reclassification of family A DNA polymerases reveals novel functional subfamilies and distinctive structural features
Read more28 Feb 2023
publication
Computing the Gromov-Wasserstein Distance between Two Surface Meshes Using Optimal Transport
Read more06 May 2022
18 Nov 2021
publication
Structural dynamics and determinants of 2-aminoadenine specificity in DNA polymerase DpoZ of vibriophage ϕVC8.
Read more25 Oct 2021
publication
Extracting Dynamical Correlations and Identifying Key Residues for Allosteric Communication in Proteins by correlationplus.
Read more05 Sep 2021
05 Aug 2021
publication
Characterization of a triad of genes in cyanophage S-2L sufficient to replace adenine by 2-aminoadenine in bacterial DNA.
Read more05 Aug 2021
publication
Characterization of a triad of genes in cyanophage S-2Lsufficient to replace adenine by 2-aminoadenine in bacterial DNA
Read more01 Jun 2021
21 May 2021
publication
Simultaneous Identification of Multiple Binding Sites in Proteins: A Statistical Mechanics Approach.
Read more23 Apr 2021
publication
How cyanophage S-2L rejects adenine and incorporates 2-aminoadenine to saturate hydrogen bonding in its DNA.
Read more04 Feb 2021
01 Jan 2021
publication
Fast and efficient purification of SARS-CoV-2 RNA dependent RNA polymerase complex expressed in Escherichia coli.
Read more08 Dec 2020
publication
Structural Studies of HNA Substrate Specificity in Mutants of an Archaeal DNA Polymerase Obtained by Directed Evolution
Read more01 Jul 2020
publication
Structural evidence for the binding of monocarboxylates and dicarboxylates at pharmacologically relevant extracellular sites of a pentameric ligand-gated ion channel.
Read more16 Jun 2020
publication
Structural basis for allosteric transitions of a multidomain pentameric ligand-gated ion channel.
Read more27 Mar 2020
publication
Structural basis for the increased processivity of D-family DNA polymerases in complex with PCNA.
Read more26 Jul 2019
28 May 2019
publication
Structural evidence for an “in trans” base selection mechanism involving Loop1 in polymerase μ at an NHEJ double-strand break junction
Read more26 Mar 2019
publication
Rapid enzymatic synthesis of long RNA polymers: A simple protocol to generate RNA libraries with random sequences
Read more28 Feb 2019
13 Feb 2019
18 Jan 2019
publication
Structure of the DP1–DP2 PolD complex bound with DNA and its implications for the evolutionary history of DNA and RNA polymerases
Read more01 Jan 2019
publication
Structure of the DP1-DP2 PolD complex bound with DNA and its implications for the evolutionary history of DNA and RNA polymerases.
Read more28 Dec 2018
publication
Numerical Encodings of Amino Acids in Multivariate Gaussian Modeling of Protein Multiple Sequence Alignments
Read more12 Dec 2018
publication
Electrostatics, proton sensor, and networks governing the gating transition in GLIC, a proton-gated pentameric ion channel
Read more28 Sep 2018
publication
Coarse-grained dynamics of supramolecules: Conformational changes in outer shells of Dengue viruses
Read more24 Jul 2018
publication
Combined approaches from physics, statistics, and computer science for protein structure prediction: (unity is strength)?
Read more06 Jul 2018
publication
Enzymatic synthesis of random sequences of RNA and RNA analogues by DNA polymerase theta mutants for the generation of aptamer libraries
Read more24 Apr 2018
publication
Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels
Read more12 Apr 2018
publication
Terminal deoxynucleotidyltransferase: the story of an untemplated DNA polymerase capable of DNA bridging and templated synthesis across strands
Read more09 Apr 2018
publication
Crystal structures of a pentameric ion channel gated by alkaline pH show a widely open pore and identify a cavity for modulation
Read more15 Mar 2018
27 Dec 2017
publication
Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel
Read more21 Oct 2017
09 May 2017
publication
String method solution of the gating pathways for a pentameric ligand-gated ion channel
Read more15 Mar 2017
24 Feb 2017
publication
The Renormalization Group and Its Applications to Generating Coarse-Grained Models of Large Biological Molecular Systems
Read more27 Dec 2016
16 Dec 2016
publication
Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State
Read more01 Oct 2016
publication
Vaccination Against Human Papilloma Viruses Leads to a Favorable Cytokine Profile of Specific T Cells
Read more22 Aug 2016
publication
Shared active site architecture between archaeal PolD and multi-subunit RNA polymerases revealed by X-ray crystallography.
Read more04 Aug 2016
publication
Structural Basis for a New Templated Activity by Terminal Deoxynucleotidyl Transferase: Implications for V(D)J Recombination
Read more26 Apr 2016
24 Mar 2016
24 Feb 2016
publication
Structural Basis for Xenon Inhibition in a Cationic Pentameric Ligand-Gated Ion Channel
Read more01 Jan 2016
publication
Shared active site architecture between archaeal PolD and multi-subunit RNA polymerases revealed by X-ray crystallography.
Read more04 Aug 2015
31 Jul 2015
30 Jul 2015
30 Jul 2015
08 Jul 2015
11 May 2015
15 Apr 2015
publication
Structural basis for a novel mechanism of DNA bridging and alignment in eukaryotic DSB DNA repair
Read more03 Mar 2015
publication
Allosteric and hyperekplexic mutant phenotypes investigated on an α1 glycine receptor transmembrane structure.
Read more26 Feb 2015
14 May 2014
publication
Crystallographic studies of pharmacological sites in pentameric ligand-gated ion channels
Read more06 Jan 2014
publication
Enhanced amino acid selection in fully evolved tryptophanyl-tRNA synthetase, relative to its urzyme, requires domain motion sensed by the D1 switch, a remote dynamic packing motif
Read more23 Dec 2013
publication
Crystal structures of a pentameric ligand-gated ion channel provide a mechanism for activation
Read more12 Sep 2013
publication
New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target
Read more13 Jul 2013
publication
Structures of intermediates along the catalytic cycle of terminal deoxynucleotidyltransferase: dynamical aspects of the two-metal ion mechanism
Read more12 Feb 2013
publication
Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels
Read more05 Feb 2013
publication
Computational assembly of polymorphic amyloid fibrils reveals stable aggregates
Read more01 Jan 2013
publication
Structural basis for potentiation by alcohols and anaesthetics in a ligand-gated ion channel
Read more28 Sep 2012
publication
2′-Deoxyribonucleoside phosphoramidate triphosphate analogues as alternative substrates for E. coli polymerase III
Read more16 Aug 2012
publication
Molecular recognition of canonical and deaminated bases by P. abyssi family B DNA polymerase
Read more06 Jun 2012
publication
Structure and pharmacology of pentameric receptor channels: from bacteria to brain
Read more13 May 2012
publication
A locally closed conformation of a bacterial pentameric proton-gated ion channel
Read more23 Dec 2011
07 Aug 2011
publication
Adapting Poisson-Boltzmann to the self-consistent mean field theory: application to protein side-chain modeling
Read more10 Jun 2011
publication
AquaSAXS: a web server for computation and fitting of SAXS profiles with non-uniformally hydrated atomic models
Read more20 Jan 2011
publication
X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel
Read more18 Aug 2010
publication
Structural insights into the quinolone resistance mechanism of Mycobacterium tuberculosis DNA gyrase
Read more22 Mar 2010
publication
One-microsecond molecular dynamics simulation of channel gating in a nicotinic receptor homologue
Read more14 Feb 2010
publication
AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation
Read more07 Dec 2009
publication
Atomic structure and dynamics of pentameric ligand-gated ion channels: new insight from bacterial homologues
Read more13 Nov 2009
publication
Crystal structure of the extracellular domain of a bacterial ligand-gated ion channel
Read more05 Jun 2009
publication
Conferring a template-dependent polymerase activity to terminal deoxynucleotidyltransferase by mutations in the Loop1 region
Read more30 Apr 2009
01 Apr 2009
publication
Insights into the enzymatic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation
Read more05 Mar 2009
publication
Structure of the archaeal pab87 peptidase reveals a novel self-compartmentalizing protease family
Read more24 Feb 2009
publication
Beyond the Poisson-Boltzmann model: modeling biomolecule-water and water-water interactions
Read more27 Jan 2009
publication
Independent saturation of three TrpRS subsites generates a partially assembled state similar to those observed in molecular simulations
Read more05 Nov 2008
publication
X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation
Read more26 Sep 2008
publication
Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics
Read more05 Dec 2007
publication
Dealing with structural variability in molecular replacement and crystallographic refinement through normal-mode analysis
Read more01 Jun 2007
publication
MinActionPath: maximum likelihood trajectory for large-scale structural transitions in a coarse-grained locally harmonic energy landscape
Read more12 Dec 2006
publication
An asymmetric underlying rule in the assignment of codons: possible clue to a quick early evolution of the genetic code via successive binary choices
Read more22 Nov 2006
publication
Three dimensional structure and implications for the catalytic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei
Read more01 Sep 2006
publication
Determination of dihedral Psi angles in large proteins by combining NH(N)/C(alpha)H(alpha) dipole/dipole cross-correlation and chemical shifts
Read more01 Jul 2006
publication
NOMAD-Ref: visualization, deformation and refinement of macromolecular structures based on all-atom normal mode analysis
Read more01 Jul 2006
publication
PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics
Read more08 Aug 2005
publication
Refinement of docked protein-ligand and protein-DNA structures using low frequency normal mode amplitude optimization
Read more01 Apr 2005
publication
Normal mode analysis suggests a quaternary twist model for the nicotinic receptor gating mechanism
Read more19 Apr 2004
publication
On the use of low-frequency normal modes to enforce collective movements in refining macromolecular structural models
Read more11 Apr 2003
publication
Mycobacterium tuberculosis thymidylate kinase: structural studies of intermediates along the reaction pathway. Fioravanti E, Haouz A, Ursby T, Munier-Lehmann H, Delarue M, Bourgeois D.
Read more01 Feb 2003
publication
Enzymatic and structural analysis of inhibitors designed against Mycobacterium tuberculosis thymidylate kinase. New insights into the phosphoryl transfer mechanism
Read more26 Jul 2002
publication
Simplified normal mode analysis of conformational transitions in DNA-dependent polymerases: the elastic network model.
Read more01 Jun 2002
publication
Database searching for thymidine and thymidylate kinase inhibitors using three-dimensional structure-based methods
Read more22 Mar 2002
publication
Cryophotolysis of caged compounds: a technique for trapping intermediate states in protein crystals
Read more01 Feb 2002
publication
Crystal structures of a template-independent DNA polymerase: murine terminal deoxynucleotidyltransferase.
Read more03 Aug 2001
publication
X-ray structure of TMP kinase from Mycobacterium tuberculosis complexed with TMP at 1.95 A resolution.
Read more01 Dec 2000
publication
Crystallization of the catalytic domain of murine terminal deoxynucleotidyl transferase.
Read more01 Nov 2000
publication
General formalism for phase combination and phase refinement: a statistical thermodynamics approach in reciprocal space.
Read more01 Nov 2000
publication
Resolution of the phase-ambiguity problem in the centrosymmetric P [1] space group by Monte Carlo methods.
Read more14 Jul 2000
publication
Solution structural studies and low-resolution model of the Schizosaccharomyces pombe sap1 protein.
Read more23 Jun 2000
publication
Aspartyl tRNA-synthetase from Escherichia coli: flexibility and adaptability to the substrates.
Read more01 Feb 2000
publication
Crystallization and preliminary X-ray analysis of the thymidylate kinase from Mycobacterium tuberculosis.
Read more01 Jun 1998
publication
Minimisation of protein lattice distortion based on self-consitent mean-field theory.
Read more01 Jun 1997
publication
The inverse protein folding problem: self-consistent mean field optimisation of a structure specific mutation matrix.
Read more01 Jun 1997
publication
The native sequence determines sidechain packing in a protein, but does optimal sidechain packing determine the native sequence?
Read more16 Sep 1996
publication
Cloning and characterisation of a gene from Plasmodium vivax and P. knowlesi: homology with valine-tRNA synthetase.
Read more01 Jun 1996
01 Apr 1996
01 Jul 1995
01 Jun 1995
publication
Atomic environment energies in proteins defined from statistics of accessible and contact surface areas.
Read more01 Jun 1995
publication
Partition of aminoacyl-tRNA synthetases in two different structural classes dating back to early metabolism: implications for the origin of the genetic code and the nature of protein sequences.
Read more01 Feb 1995
publication
A self consistent mean field approach to simultaneous gap closure and side-chain positioning in homology modelling.
Read more01 Feb 1995
25 Nov 1994
publication
Synthesis and recognition of aspartyl-adenylate by Thermus thermophilus aspartyl-tRNA synthetase.
Read more18 Nov 1994
publication
Crystallization and X-ray crystallographic analysis of recombinant chicken poly(ADP-ribose) polymerase catalytic domain produced in Sf9 insect cells.
Read more01 Nov 1994
publication
Polar and nonpolar atomic environments in the protein core: implications for folding and binding.
Read more15 Jul 1994
03 Jun 1994
publication
Application of a self-consistent mean field theory to predict protein side-chains conformation and estimate their conformational entropy.
Read more01 Jun 1994
publication
Rift Valley fever virus L segment: correction of the sequence and possible functional role of newly identified regions conserved in RNA-dependent polymerases.
Read more01 Oct 1993
05 Jul 1993
25 Apr 1993
publication
Identification of potential active-site residues in the human poly(ADP-ribose) polymerase.
Read more01 Sep 1992
publication
Three-dimensional structure of phenylalanyl-transfer RNA synthetase from Thermus thermophilus HB8 at 0.6- nm resolution.
Read more02 Jan 1992
13 Sep 1990
publication
Partition of tRNA synthetases into two classes based on mutually exclusive sets of sequence motifs.
Read more01 Aug 1990
01 Jun 1990
01 May 1990
20 Dec 1989
publication
Crystallization and preliminary crystallographic data for bovine antithrombin III.
Read more01 Dec 1989
publication
Identification of four conserved motifs among the RNA-dependent polymerase encoding elements.
Read more02 Jan 1989