Publications

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2014
Cragnolini T, Sutherland-Cash KH, Wales D, Pasquali S, Derreumaux P.  2014.  Wide Exploration of OPEP Protein Energy Landscapes using Advanced Monte Carlo Methods. Biophys. J.. 106:256A.
2013
Fogarty AC, Duboué-Dijon E, Sterpone F, Hynes JT, Laage D.  2013.  Biomolecular hydration dynamics: a jump model perspective. Chem. Soc. Rev.. 42:5672–5683.
Derreumaux P.  2013.  coarse-grained models for protein folding ang aggregation. Methods Mol. Biol.. 924:585–600.
Cragnolini T, Derreumaux P, Pasquali S.  2013.  Coarse-Grained Simulations of RNA and DNA Duplexes. J. Phys. Chem. B. 117:8047–8060.
Nguyen PHoang, Okamoto Y, Derreumaux P.  2013.  Communication: Simulated tempering with fast on-the-fly weight determination. J. Chem. Phys.. 138:061102.
Nguyen PHoang, Derreumaux P.  2013.  Conformational Ensemble and Polymorphism of the All-Atom Alzheimer's A beta(37-42) Amyloid Peptide Oligomers. J. Phys. Chem. B. 117:5831–5840.
Bestaoui-Berrekhchi-Berrahma N, Derreumaux P, Sekkal-Rahal M, Springborg M, Sayede A, Yousfi N, Kadoun A-E-D.  2013.  Density functional conformational study of 2-O-sulfated 3,6 anhydro-alpha-D-galactose and of neo-kappa- and iota-carrabiose molecules in gas phase and water. J. Mol. Model.. 19:893–904.
Viet MHoang, Nguyen PHoang, Ngo STung, Li MSuan, Derreumaux P.  2013.  Effect of the Tottori Familial Disease Mutation (D7N) on the Monomers and Dimers of A beta(40) and A beta(42). Acs Chem. Neurosci.. 4:1446–1457.
Lv Z., Tek A., Da Silva F., Empereur-mot C., Chavent M, Baaden M.  2013.  Game on, science - how video game technology may help biologists tackle visualization challenges. Plos One. 8:e57990.
Bocahut A., Derrien V., Bernad S., Sebban P., Sacquin-Mora S, Guittet E., Lescop E..  2013.  Heme orientation modulates histidine dissociation and ligand binding kinetics in the hexacoordinated human neuroglobin. J. Biol. Inorg. Chem.. 18:111–122.
Sterpone F, Nguyen PHoang, Kalimeri M, Derreumaux P.  2013.  Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
Dreher M., Piuzzi M., Turki A., Chavent M, Baaden M, Férey N, Limet S., Raffin B., Robert S..  2013.  Interactive Molecular Dynamics: Scaling up to Large Systems.. Procedia Comput. Sci.. 18:20–29.
Cazals F, Dreyfus T, Robert CH.  2013.  Modeling macromolecular complexes: a journey across scales. Modeling in Computational Biology and Biomedicine: A Multidisciplinary Endeavor.
Zhang T, Zhang J, Derreumaux P, Mu Y.  2013.  Molecular Mechanism of the Inhibition of EGCG on the Alzheimer A beta(1-42) Dimer. J. Phys. Chem. B. 117:3993–4002.
Lemoine D., Habermacher C., Martz A., Mery P.F, Bouquier N., Diverchy F., Taly A, Rassendren F., Specht A., Grutter T..  2013.  Optical control of an ion channel gate. Proc. Natl. Acad. Sci. U.s.a.. 110:20813–20818.
Lopes A, Sacquin-Mora S, Dimitrova V, Laine E, Ponty Y, Carbone A.  2013.  Protein-protein interactions in a crowded environment: an analysis via cross-docking simulations and evolutionary information. Plos Comput. Biol.. 9:e1003369.
Nishikawa N., Nguyen PHoang, Derreumaux P, Okamoto Y..  2013.  Replica-exchange molecular dynamics simulations of the amyloid-beta(16-22) fragments. European Biophysics Journal with Biophysics Letters. 42:S68.
Sauguet L., Poitevin F., Murail S., Van Renterghem C., Moraga-Cid G., Malherbe L., Thompson A.W, Koehl P., Corringer P.J, Baaden M et al..  2013.  Structural basis for ion permeation mechanism in pentameric ligand-gated ion channels. Embo J.. 32:728–741.
Baaden M, Delarue M..  2013.  Structural basis for ion permeation in a pentameric ligand-gated ion channel revealed by x-ray crystallograph.
2012
Tek A., Laurent B., Piuzzi M., Lu Z., Baaden M, Delalande O., Chavent M, Férey N, Martin C., Piccinali L. et al..  2012.  Advances in Human-Protein Interaction - Interactive And Immersive Molecular Simulations.
Chebaro Y, Pasquali S, Derreumaux P.  2012.  The Coarse-Grained OPEP Force Field for Non-Amyloid and Amyloid Proteins. J. Phys. Chem. B. 116:8741–8752.
Nguyen PHoang, Derreumaux P.  2012.  Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature. Phys. Chem. Chem. Phys.. 14:877–886.
Thevenet P., Shen Y., Maupetit J., Guyon F., Padilla A., Derreumaux P, Tuffery P.  2012.  Delivering the native structures of peptides from computer simulations and predicted NMR proton chemical shifts. J. Pept. Sci.. 18:S38.
Cote S, Laghaei R, Derreumaux P, Mousseau N.  2012.  Distinct Dimerization for Various Alloforms of the Amyloid-Beta Protein: A beta(1-40), A beta(1-42), and A beta(1-40)(D23N). J. Phys. Chem. B. 116:4043–4055.
Tuffery P, Derreumaux P.  2012.  Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches. Journal of the Royal Society Interface. 9:20–33.

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