• 2020
  Fourati Z, Sauguet L, Delarue M, , Structural evidence for the binding of monocarboxylates and dicarboxylates at pharmacologically relevant extracellular sites of a pentameric ligand-gated ion channel., Acta Crystallogr D Struct Biol 2020 Jul; 76(Pt 7): 668-675.
• 2020
  Hu H, Howard RJ, Bastolla U, Lindahl E, Delarue M, , Structural basis for allosteric transitions of a multidomain pentameric ligand-gated ion channel., Proc. Natl. Acad. Sci. U.S.A. 2020 Jun; 117(24): 13437-13446.
• 2020
  Madru C, Henneke G, Raia P, Hugonneau-Beaufet I, Pehau-Arnaudet G, England P, Lindahl E, Delarue M, Carroni M, Sauguet L, , Structural basis for the increased processivity of D-family DNA polymerases in complex with PCNA., Nat Commun 2020 03; 11(1): 1591.
• 2019
  Koehl P, Delarue M, Orland H, , Statistical Physics Approach to the Optimal Transport Problem., Phys. Rev. Lett. 2019 Jul; 123(4): 040603.
• 2019
  Loc'h J, Gerodimos CA, Rosario S, Tekpinar M, Lieber MR, Delarue M, Structural evidence for an “in trans” base selection mechanism involving Loop1 in polymerase μ at an NHEJ double-strand break junction, J. Biol. Chem. 2019 Jul;294(27):10579-10595.
• 2019
  Randrianjatovo-Gbalou I, Delarue M, Rapid enzymatic synthesis of long RNA polymers: A simple protocol to generate RNA libraries with random sequences, Methods 2019 May;161:83-90.
• 2019
  Pierre Raia, Marta Carroni, Etienne Henry, Gérard Pehau-Arnaudet, Sébastien Brûlé, Pierre Béguin, Ghislaine Henneke, Erik Lindahl, Marc Delarue , Ludovic Sauguet , Structure of the DP1–DP2 PolD complex bound with DNA and its implications for the evolutionary history of DNA and RNA polymerases, PLOS Biology 17, e3000122 .
• 2019
  Raia P, Carroni M, Henry E, Pehau-Arnaudet G, Brûlé S, Béguin P, Henneke G, Lindahl E, Delarue M, Sauguet L, Structure of the DP1-DP2 PolD complex bound with DNA and its implications for the evolutionary history of DNA and RNA polymerases, PLoS Biol. 2019 Jan;17(1):e3000122.
• 2019
  Raia P, Delarue M, Sauguet L, An updated structural classification of replicative DNA polymerases, Biochem. Soc. Trans. 2019 02;47(1):239-249.
• 2018
  Koehl P, Orland H, Delarue M, Numerical Encodings of Amino Acids in Multivariate Gaussian Modeling of Protein Multiple Sequence Alignments, Molecules 2018 Dec;24(1).
• 2018
  Hu H, Ataka K, Menny A, Fourati Z, Sauguet L, Corringer PJ, Koehl P, Heberle J, Delarue M, Electrostatics, proton sensor, and networks governing the gating transition in GLIC, a proton-gated pentameric ion channel, Proc. Natl. Acad. Sci. U.S.A. 2018 12;115(52):E12172-E12181.
• 2018
  Koehl P, Delarue M, Coarse-grained dynamics of supramolecules: Conformational changes in outer shells of Dengue viruses, Prog. Biophys. Mol. Biol. 2019 May;143:20-37.
• 2018
  Delarue M, Koehl P, Combined approaches from physics, statistics, and computer science for protein structure prediction: (unity is strength)?, F1000Res 2018;7.
• 2018
  Randrianjatovo-Gbalou I, Rosario S, Sismeiro O, Varet H, Legendre R, Coppée JY, Huteau V, Pochet S, Delarue M, Enzymatic synthesis of random sequences of RNA and RNA analogues by DNA polymerase theta mutants for the generation of aptamer libraries, Nucleic Acids Res. 2018 07;46(12):6271-6284.
• 2018
  Fourati Z, Howard RJ, Heusser SA, Hu H, Ruza RR, Sauguet L, Lindahl E, Delarue M, Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels, Cell Rep 2018 04;23(4):993-1004.
• 2018
  Loc'h J, Delarue M, Terminal deoxynucleotidyltransferase: the story of an untemplated DNA polymerase capable of DNA bridging and templated synthesis across strands, Curr. Opin. Struct. Biol. 2018 12;53:22-31.
• 2018
  Hu H, Nemecz Á, Van Renterghem C, Fourati Z, Sauguet L, Corringer PJ, Delarue M, Crystal structures of a pentameric ion channel gated by alkaline pH show a widely open pore and identify a cavity for modulation, Proc. Natl. Acad. Sci. U.S.A. 2018 04;115(17):E3959-E3968.
• 2018
  Abdollahi N, Albani A, Anthony E, Baud A, Cardon M, Clerc R, Czernecki D, Conte R, David L, Delaune A, Djerroud S, Fourgoux P, Guiglielmoni N, Laurentie J, Lehmann N, Lochard C, Montagne R, Myrodia V, Opuu V, Parey E, Polit L, Privé S, Quignot C, Ruiz-Cuevas M, Sissoko M, Sompairac N, Vallerix A, Verrecchia V, Delarue M, Guérois R, Ponty Y, Sacquin-Mora S, Carbone A, Froidevaux C, Le Crom S, Lespinet O, Weigt M, Abboud S, Bernardes J, Bouvier G, Dequeker C, Ferré A, Fuchs P, Lelandais G, Poulain P, Richard H, Schweke H, Laine E, Lopes A, Meet-U: Educating through research immersion, PLoS Comput. Biol. 2018 03;14(3):e1005992.
• 2017
  Nemecz Á, Hu H, Fourati Z, Van Renterghem C, Delarue M, Corringer PJ, 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, PLoS Biol. 2017 12;15(12):e2004470.
• 2017
  Delarue M, Koehl P, Orland H, Ab initio sampling of transition paths by conditioned Langevin dynamics, J Chem Phys 2017 Oct;147(15):152703.
• 2017
  Lev B, Murail S, Poitevin F, Cromer BA, Baaden M, Delarue M, Allen TW, String method solution of the gating pathways for a pentameric ligand-gated ion channel, Proc. Natl. Acad. Sci. U.S.A. 2017 05;114(21):E4158-E4167.
• 2017
  Menny A, Lefebvre SN, Schmidpeter PA, Drège E, Fourati Z, Delarue M, Edelstein SJ, Nimigean CM, Joseph D, Corringer PJ, Identification of a pre-active conformation of a pentameric channel receptor, Elife 2017 03;6.
• 2017
  Koehl P, Poitevin F, Navaza R, Delarue M, The Renormalization Group and Its Applications to Generating Coarse-Grained Models of Large Biological Molecular Systems, J Chem Theory Comput 2017 Mar;13(3):1424-1438.
• 2016
  Hsieh YC, Poitevin F, Delarue M, Koehl P, Comparative Normal Mode Analysis of the Dynamics of DENV and ZIKV Capsids, Front Mol Biosci 2016;3:85.
• 2016
  Fourati Z, Ruza RR, Laverty D, Drège E, Delarue-Cochin S, Joseph D, Koehl P, Smart T, Delarue M, Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State, J. Biol. Chem. 2017 02;292(5):1550-1558.
• 2016
  Luckau S, Wehrs TP, Brandau S, Horn PA, Lindemann M, Vaccination Against Human Papilloma Viruses Leads to a Favorable Cytokine Profile of Specific T Cells, J. Immunother. 2016 10;39(8):316-20.
• 2016
  Sauguet L, Raia P, Henneke G, Delarue M., Shared active site architecture between archaeal PolD and multi-subunit RNA polymerases revealed by X-ray crystallography., Nat Commun. 2016 Aug 22;7:12227.
• 2016
  Loc'h J, Rosario S, Delarue M, Structural Basis for a New Templated Activity by Terminal Deoxynucleotidyl Transferase: Implications for V(D)J Recombination, Structure 2016 09;24(9):1452-63.
• 2016
  Poitevin F, Delarue M, Orland H, Beyond Poisson-Boltzmann: Numerical Sampling of Charge Density Fluctuations, J Phys Chem B 2016 07;120(26):6270-7.
• 2016
  Laurent B, Murail S, Shahsavar A, Sauguet L, Delarue M, Baaden M, Sites of Anesthetic Inhibitory Action on a Cationic Ligand-Gated Ion Channel, Structure 2016 Apr;24(4):595-605.
• 2016
  Sauguet L, Fourati Z, Prangé T, Delarue M, Colloc'h N, Structural Basis for Xenon Inhibition in a Cationic Pentameric Ligand-Gated Ion Channel, PLoS ONE 2016;11(2):e0149795.
• 2015
  Gouge J, Rosario S, Romain F, Poitevin F, Béguin P, Delarue M, Structural basis for a novel mechanism of DNA bridging and alignment in eukaryotic DSB DNA repair, EMBO J. 2015 Apr;34(8):1126-42.
• 2015
  Fourati Z, Sauguet L, Delarue M, Genuine open form of the pentameric ligand-gated ion channel GLIC, Acta Crystallogr. D Biol. Crystallogr. 2015 Mar;71(Pt 3):454-60.
• 2015
  Moraga-Cid G, Sauguet L, Huon C, Malherbe L, Girard-Blanc C, Petres S, Murail S, Taly A, Baaden M, Delarue M, Corringer PJ, Allosteric and hyperekplexic mutant phenotypes investigated on an α1 glycine receptor transmembrane structure, Proc. Natl. Acad. Sci. U.S.A. 2015 Mar;112(9):2865-70.
• 2014
  Sauguet L, Shahsavar A, Delarue M, Crystallographic studies of pharmacological sites in pentameric ligand-gated ion channels, Biochim. Biophys. Acta 2015 Mar;1850(3):511-23.
• 2014
  Weinreb V, Li L, Chandrasekaran SN, Koehl P, Delarue M, Carter CW, 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, J. Biol. Chem. 2014 Feb;289(7):4367-76.
• 2013
  Sauguet L, Shahsavar A, Poitevin F, Huon C, Menny A, Nemecz À, Haouz A, Changeux JP, Corringer PJ, Delarue M, Crystal structures of a pentameric ligand-gated ion channel provide a mechanism for activation, Proc. Natl. Acad. Sci. U.S.A. 2014 Jan;111(3):966-71.
• 2013
  Costi R, Crucitti GC, Pescatori L, Messore A, Scipione L, Tortorella S, Amoroso A, Crespan E, Campiglia P, Maresca B, Porta A, Granata I, Novellino E, Gouge J, Delarue M, Maga G, Di Santo R, New nucleotide-competitive non-nucleoside inhibitors of terminal deoxynucleotidyl transferase: discovery, characterization, and crystal structure in complex with the target, J. Med. Chem. 2013 Sep;56(18):7431-41.
• 2013
  Gouge J, Rosario S, Romain F, Beguin P, Delarue M, Structures of intermediates along the catalytic cycle of terminal deoxynucleotidyltransferase: dynamical aspects of the two-metal ion mechanism, J. Mol. Biol. 2013 Nov;425(22):4334-52.
• 2013
  Sauguet L, Poitevin F, Murail S, Van Renterghem C, Moraga-Cid G, Malherbe L, Thompson AW, Koehl P, Corringer PJ, Baaden M, Delarue M, Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels, EMBO J. 2013 Mar;32(5):728-41.
• 2013
  Smaoui MR, Poitevin F, Delarue M, Koehl P, Orland H, Waldispühl J, Computational assembly of polymorphic amyloid fibrils reveals stable aggregates, Biophys. J. 2013 Feb;104(3):683-93.
• 2013
  Sauguet L, Howard RJ, Malherbe L, Lee US, Corringer PJ, Harris RA, Delarue M, Structural basis for potentiation by alcohols and anaesthetics in a ligand-gated ion channel, Nat Commun 2013;4:1697.
• 2012
  Giraut A, Abu El-Asrar R, Marlière P, Delarue M, Herdewijn P, 2′-Deoxyribonucleoside phosphoramidate triphosphate analogues as alternative substrates for E. coli polymerase III, Chembiochem 2012 Nov;13(16):2439-44.
• 2012
  Gouge J, Ralec C, Henneke G, Delarue M, Molecular recognition of canonical and deaminated bases by P. abyssi family B DNA polymerase, J. Mol. Biol. 2012 Oct;423(3):315-36.
• 2012
  Corringer PJ, Poitevin F, Prevost MS, Sauguet L, Delarue M, Changeux JP, Structure and pharmacology of pentameric receptor channels: from bacteria to brain, Structure 2012 Jun;20(6):941-56.
• 2012
  Prevost MS, Sauguet L, Nury H, Van Renterghem C, Huon C, Poitevin F, Baaden M, Delarue M, Corringer PJ, A locally closed conformation of a bacterial pentameric proton-gated ion channel, Nat. Struct. Mol. Biol. 2012 May;19(6):642-9.
• 2011
  Nury H, Delarue M, Corringer PJ, [X-ray structures of general anesthetics bound to their molecular targets], Med Sci (Paris) 2011 Dec;27(12):1056-7.
• 2011
  Koehl P, Orland H, Delarue M, Adapting Poisson-Boltzmann to the self-consistent mean field theory: application to protein side-chain modeling, J Chem Phys 2011 Aug;135(5):055104.
• 2011
  Poitevin F, Orland H, Doniach S, Koehl P, Delarue M, AquaSAXS: a web server for computation and fitting of SAXS profiles with non-uniformally hydrated atomic models, Nucleic Acids Res. 2011 Jul;39(Web Server issue):W184-9.
• 2011
  Nury H, Van Renterghem C, Weng Y, Tran A, Baaden M, Dufresne V, Changeux JP, Sonner JM, Delarue M, Corringer PJ, X-ray structures of general anaesthetics bound to a pentameric ligand-gated ion channel, Nature 2011 Jan;469(7330):428-31.
• 2010
  Piton J, Petrella S, Delarue M, André-Leroux G, Jarlier V, Aubry A, Mayer C, Structural insights into the quinolone resistance mechanism of Mycobacterium tuberculosis DNA gyrase, PLoS ONE 2010 Aug;5(8):e12245.
• 2010
  Nury H, Poitevin F, Van Renterghem C, Changeux JP, Corringer PJ, Delarue M, Baaden M, One-microsecond molecular dynamics simulation of channel gating in a nicotinic receptor homologue, Proc. Natl. Acad. Sci. U.S.A. 2010 Apr;107(14):6275-80.
• 2010
  Koehl P, Delarue M, AQUASOL: An efficient solver for the dipolar Poisson-Boltzmann-Langevin equation, J Chem Phys 2010 Feb;132(6):064101.
• 2009
  Corringer PJ, Baaden M, Bocquet N, Delarue M, Dufresne V, Nury H, Prevost M, Van Renterghem C, Atomic structure and dynamics of pentameric ligand-gated ion channels: new insight from bacterial homologues, J. Physiol. (Lond.) 2010 Feb;588(Pt 4):565-72.
• 2009
  Nury H, Bocquet N, Le Poupon C, Raynal B, Haouz A, Corringer PJ, Delarue M, Crystal structure of the extracellular domain of a bacterial ligand-gated ion channel, J. Mol. Biol. 2010 Feb;395(5):1114-27.
• 2009
  Romain F, Barbosa I, Gouge J, Rougeon F, Delarue M, Conferring a template-dependent polymerase activity to terminal deoxynucleotidyltransferase by mutations in the Loop1 region, Nucleic Acids Res. 2009 Aug;37(14):4642-56.
• 2009
  Koehl P, Orland H, Delarue M, Computing ion solvation free energies using the dipolar Poisson model, J Phys Chem B 2009 Apr;113(17):5694-7.
• 2009
  Duclert-Savatier N, Poggi L, Miclet E, Lopes P, Ouazzani J, Chevalier N, Nilges M, Delarue M, Stoven V, Insights into the enzymatic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei using structural data and molecular dynamics simulation, J. Mol. Biol. 2009 May;388(5):1009-21.
• 2009
  Koehl P, Orland H, Delarue M, Beyond the Poisson-Boltzmann model: modeling biomolecule-water and water-water interactions, Phys. Rev. Lett. 2009 Feb;102(8):087801.
• 2009
  Laowanapiban P, Kapustina M, Vonrhein C, Delarue M, Koehl P, Carter CW, Independent saturation of three TrpRS subsites generates a partially assembled state similar to those observed in molecular simulations, Proc. Natl. Acad. Sci. U.S.A. 2009 Feb;106(6):1790-5.
• 2008
  Bocquet N, Nury H, Baaden M, Le Poupon C, Changeux JP, Delarue M, Corringer PJ, X-ray structure of a pentameric ligand-gated ion channel in an apparently open conformation, Nature 2009 Jan;457(7225):111-4.
• 2008
  Azuara C, Orland H, Bon M, Koehl P, Delarue M, Incorporating dipolar solvents with variable density in Poisson-Boltzmann electrostatics, Biophys. J. 2008 Dec;95(12):5587-605.
• 2007
  Delarue M, Dealing with structural variability in molecular replacement and crystallographic refinement through normal-mode analysis, Acta Crystallogr. D Biol. Crystallogr. 2008 Jan;64(Pt 1):40-8.
• 2007
  Franklin J, Koehl P, Doniach S, Delarue M, MinActionPath: maximum likelihood trajectory for large-scale structural transitions in a coarse-grained locally harmonic energy landscape, Nucleic Acids Res. 2007 Jul;35(Web Server issue):W477-82.
• 2006
  Delarue M, An asymmetric underlying rule in the assignment of codons: possible clue to a quick early evolution of the genetic code via successive binary choices, RNA 2007 Feb;13(2):161-9.
• 2006
  Delarue M, Duclert-Savatier N, Miclet E, Haouz A, Giganti D, Ouazzani J, Lopez P, Nilges M, Stoven V, Three dimensional structure and implications for the catalytic mechanism of 6-phosphogluconolactonase from Trypanosoma brucei, J. Mol. Biol. 2007 Feb;366(3):868-81.
• 2006
  Loth K, Abergel D, Pelupessy P, Delarue M, Lopes P, Ouazzani J, Duclert-Savatier N, Nilges M, Bodenhausen G, Stoven V, Determination of dihedral Psi angles in large proteins by combining NH(N)/C(alpha)H(alpha) dipole/dipole cross-correlation and chemical shifts, Proteins 2006 Sep;64(4):931-9.
• 2006
  Lindahl E, Azuara C, Koehl P, Delarue M, NOMAD-Ref: visualization, deformation and refinement of macromolecular structures based on all-atom normal mode analysis, Nucleic Acids Res. 2006 Jul;34(Web Server issue):W52-6.
• 2006
  Azuara C, Lindahl E, Koehl P, Orland H, Delarue M, PDB_Hydro: incorporating dipolar solvents with variable density in the Poisson-Boltzmann treatment of macromolecule electrostatics, Nucleic Acids Res. 2006 Jul;34(Web Server issue):W38-42.
• 2005
  Lindahl E, Delarue M, Refinement of docked protein-ligand and protein-DNA structures using low frequency normal mode amplitude optimization, Nucleic Acids Res. 2005;33(14):4496-506.
• 2005
  Taly A, Delarue M, Grutter T, Nilges M, Le Novère N, Corringer PJ, Changeux JP, Normal mode analysis suggests a quaternary twist model for the nicotinic receptor gating mechanism, Biophys. J. 2005 Jun;88(6):3954-65.
• 2004
  Delarue M, Dumas P, On the use of low-frequency normal modes to enforce collective movements in refining macromolecular structural models, Proc. Natl. Acad. Sci. U.S.A. 2004 May;101(18):6957-62.
• 2002
  Haouz A, Vanheusden V, Munier-Lehmann H, Froeyen M, Herdewijn P, Van Calenbergh S, Delarue M, Enzymatic and structural analysis of inhibitors designed against Mycobacterium tuberculosis thymidylate kinase. New insights into the phosphoryl transfer mechanism, J. Biol. Chem. 2003 Feb;278(7):4963-71.
• 2002
  Manallack DT, Pitt WR, Herdewijn P, Balzarini J, De Clercq E, Sanderson MR, Sohi M, Wien F, Munier-Lehmann H, Haouz A, Delarue M, Database searching for thymidine and thymidylate kinase inhibitors using three-dimensional structure-based methods, J Enzyme Inhib Med Chem 2002 Jun;17(3):167-74.
• 2002
  Ursby T, Weik M, Fioravanti E, Delarue M, Goeldner M, Bourgeois D, Cryophotolysis of caged compounds: a technique for trapping intermediate states in protein crystals, Acta Crystallogr. D Biol. Crystallogr. 2002 Apr;58(Pt 4):607-14.