Publications

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Dauchez M, Derreumaux P, LAGANT P, VERGOTEN G.  1995.  A VIBRATIONAL MOLECULAR-FORCE FIELD OF MODEL COMPOUNDS WITH BIOLOGICAL INTEREST .4. PARAMETERS FOR THE DIFFERENT GLYCOSIDIC LINKAGES OF OLIGOSACCHARIDES. J. Comput. Chem.. 16:188–199.
de Oliveira DMendes, Zukowski SR, Palivec V, Hénin J, Martinez-Seara H, Ben-Amotz D, Jungwirth P, Duboué-Dijon E.  2020.  Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy. Phys. Chem. Chem. Phys.. 22:24014-24027.
De Simone A, Zagari A, Derreumaux P.  2007.  Structural and hydration properties of the partially unfolded states of the prion protein. Biophys. J.. 93:1284–1292.
De Simone A, Derreumaux P.  2010.  Low molecular weight oligomers of amyloid peptides display beta-barrel conformations: A replica exchange molecular dynamics study in explicit solvent. J. Chem. Phys.. 132:165103.
De Vecchis D, Cavellini L, Baaden M, Hénin J, Cohen MM, Taly A.  2017.  A membrane-inserted structural model of the yeast mitofusin Fzo1. Sci Rep. 7(1):10217.
De Vecchis D, Brandner A, Baaden M, Cohen MM, Taly A.  2019.  A molecular perspective on mitochondrial membrane fusion: from the key players to oligomerization and tethering of mitofusin. The Journal of membrane biology. 252:293–306.
Decker H., Robert C.H, Gill S.J.  1987.  Nesting- An extension of the MWC model and its application to tarantula hemocyanin. Invertebrate Oxygen Carriers.
Decker H, Connelly PR, Robert CH, Gill SJ.  1988.  Nested allosteric interaction in tarantula hemocyanin revealed through the binding of oxygen and carbon monoxide. Biochemistry. 27:6901–6908.
Delalande O, Molza A-E, Morais RDos Santos, Chéron A, Pollet É, Raguenes-Nicol C, Tascon C, Giudice E, Guilbaud M, Nicolas A et al..  2018.  Dystrophin's central domain forms a complex filament that becomes disorganized by in-frame deletions.. J Biol Chem. 293(18):6637-6646.
Delalande O., Sacquin-Mora S, Baaden M.  2011.  Enzyme Closure and Nucleotide Binding Structurally Lock Guanylate Kinase. Biophys. J.. 101:1440–1449.
Delalande O., Férey N, Grasseau G., Baaden M.  2009.  Complex molecular assemblies at hand via interactive simulations. J. Comput. Chem.. 30:2375–2387.
Delalande O., Férey N, Laurent B., Gueroult M., Hartmann B., Baaden M.  2010.  Multi-resolution approach for interactively locating functionally linked ion binding sites by steering small molecules into electrostatic potential maps using a haptic device. Pac. Symp. Biocomput.. :205–215.
Deliot N, Chavent M, Nourry C, Lecine P, Arnaud C, Hermant A, Maigret B, Borg J.-P..  2009.  New Insight into the interaction between erbin and smad3: a non-classical binding interface for the erbin PDZ domain. Biochem. Biophys. Res. Commun.. 378:360–365.
Derrar S.N, Sekkal-Rahal M., Derreumaux P, Springborg M..  2014.  Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules. J. Mol. Model.. 20:2388.
Derrar S.N, Sekkal-Rahal M., Guemra K., Derreumaux P.  2012.  Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics. Int. J. Quantum Chem.. 112:2735–2742.
Derreumaux P, ZHANG GH, SCHLICK T, BROOKS B.  1994.  A TRUNCATED NEWTON MINIMIZER ADAPTED FOR CHARMM AND BIOMOLECULAR APPLICATIONS. J. Comput. Chem.. 15:532–552.
Derreumaux P.  2001.  Evidence that the 127-164 region of prion proteins has two equi-energetic conformations with beta or alpha features. Biophys. J.. 81:1657–1665.
Derreumaux P, Dauchez M, VERGOTEN G.  1993.  THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF A SERIES OF ALKANES USING THE SPASIBA FORCE-FIELD. J. Mol. Struct.. 295:203–221.
Derreumaux P, VERGOTEN G.  1995.  A NEW SPECTROSCOPIC MOLECULAR MECHANICS FORCE-FIELD - PARAMETERS FOR PROTEINS. J. Chem. Phys.. 102:8586–8605.
Derreumaux P.  2008.  Simulating the early steps of amyloid fibril formation and disassembly. Publication Series of the John von Neumann Institute for Computing NIC Series. 40:7–12.
Derreumaux P.  1999.  From polypeptide sequences to structures using Monte Carlo simulations and an optimized potential. J. Chem. Phys.. 111:2301–2310.
Derreumaux P.  2005.  Following the aggregation of amyloid-forming peptides by computer simulations.. Abstracts of Papers of the American Chemical Society. 229:U735.
Derreumaux P.  1999.  Ab initio prediction of polypeptide structure from its sequence. Comput. Phys. Commun.. 122:139–140.
Derreumaux P, Mousseau N.  2007.  Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
Derreumaux P.  2003.  Role of supersecondary structural elements in protein G folding. J. Chem. Phys.. 119:4940–4944.

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