Publications

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Derreumaux P.  2000.  Predicting helical hairpins from sequences by Monte Carlo simulations. J. Comput. Chem.. 21:582–589.
Derreumaux P, VERGOTEN G.  1993.  HARMONIC AND MOLECULAR-DYNAMICS OF N-OCTANE - COMPARISON BETWEEN THE AMBER AND SPASIBA FORCE-FIELDS. J. Mol. Struct.. 295:233–244.
Derreumaux P.  1997.  A diffusion process-controlled Monte Carlo method for finding the global energy minimum of a polypeptide chain .1. Formulation and test on a hexadecapeptide. J. Chem. Phys.. 106:5260–5270.
Derreumaux P.  2000.  Generating ensemble averages for small proteins from extended conformations by Monte Carlo simulations. Phys. Rev. Lett.. 85:206–209.
Derreumaux P, VERGOTEN G, LAGANT P.  1990.  A VIBRATIONAL MOLECULAR-FORCE FIELD OF MODEL COMPOUNDS WITH BIOLOGICAL INTEREST .1. HARMONIC DYNAMICS OF CRYSTALLINE UREA AT 123-K. J. Comput. Chem.. 11:560–568.
Derreumaux P, WILSON KJ, VERGOTEN G, PETICOLAS WL.  1989.  CONFORMATIONAL STUDIES OF NEUROACTIVE LIGANDS .1. FORCE-FIELD AND VIBRATIONAL-SPECTRA OF CRYSTALLINE ACETYLCHOLINE. J. Phys. Chem.. 93:1338–1350.
Derreumaux P.  2002.  Insight into protein topology from Monte Carlo simulations. J. Chem. Phys.. 117:3499–3503.
Derreumaux P.  2009.  Exploring amyloid aggregates with the OPEP coarse-grained force field. Abstracts of Papers of the American Chemical Society. 238
Derreumaux P, Wei GH, Santini S, Mousseau NN.  2004.  Early steps of amyloid-petide oligomerisation explored by simulations. Neurobiol. Aging. 25:S143.
Derreumaux P, Schlick T..  1998.  The loop opening/closing motion of the enzyme triosephosphate isomerase. Biophys. J.. 74:72–81.
Derreumaux P, LAGANT P, VERGOTEN G.  1993.  COMPARISON OF THE IR AND RAMAN VIBRATIONAL FREQUENCIES AND INTENSITIES OF ALKANES USING THE AMBER AND SPASIBA FORCE-FIELDS - APPLICATION TO ETHANE, AND GAUCHE-N-BUTANE AND TRANS-N-BUTANE. J. Mol. Struct.. 295:223–232.
Derreumaux P.  1997.  Folding a 20 amino acid alpha beta peptide with the diffusion process-controlled Monte Carlo method. J. Chem. Phys.. 107:1941–1947.
Derreumaux P.  2013.  coarse-grained models for protein folding ang aggregation. Methods Mol. Biol.. 924:585–600.
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.
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.
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.
Delalande O., Sacquin-Mora S, Baaden M.  2011.  Enzyme Closure and Nucleotide Binding Structurally Lock Guanylate Kinase. Biophys. J.. 101:1440–1449.
Delalande O., Ferey N., Grasseau G., Baaden M..  2009.  Complex molecular assemblies at hand via interactive simulations. J. Comput. Chem.. 30:2375–2387.
Delalande O., Ferey 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.
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.

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