Publications

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Journal Article
Mousseau N, Derreumaux P.  2008.  Exploring energy landscapes of protein folding and aggregation. Front. Biosci.. 13:4495–4516.
Nguyen PH, Tarus B, Derreumaux P.  2014.  Familial Alzheimer A2 V Mutation Reduces the Intrinsic Disorder and Completely Changes the Free Energy Landscape of the A beta 1-28 Monomer. J. Phys. Chem. B. 118:501–510.
da Silva FLuis Barro, Derreumaux P, Pasquali S.  2017.  Fast coarse-grained model for RNA titration.. J Chem Phys. 146(3):035101.
Maupetit J, Derreumaux P, Tuffery P.  2010.  A Fast Method for Large-Scale De Novo Peptide and Miniprotein Structure Prediction. J. Comput. Chem.. 31:726–738.
Maupetit J, Derreumaux P, Tuffery P.  2009.  A fast method for large-scale De Novo peptide and miniprotein structure prediction.. J. Comput. Chem..
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.
Zhang T, Nguyen PH, Nasica-Labouze J, Mu Y, Derreumaux P.  2015.  Folding Atomistic Proteins in Explicit Solvent Using Simulated Tempering. J. Phys. Chem. B. 119:6941–6951.
Man VHoang, Nguyen PH, Derreumaux P.  2017.  High-Resolution Structures of the Amyloid-β 1-42 Dimers from the Comparison of Four Atomistic Force Fields.. J Phys Chem B. 121(24):5977-5987.
Pasquali S, Derreumaux P.  2010.  HiRE-RNA: A High Resolution Coarse-Grained Energy Model for RNA. J. Phys. Chem. B. 114:11957–11966.
Chiricotto M, Melchionna S, Derreumaux P, Sterpone F.  2016.  Hydrodynamic effects on beta-amyloid (16-22) peptide aggregation. J. Chem. Phys.. 145
Nguyen PH, Sterpone F, Campanera JM, Nasica-Labouze J, Derreumaux P.  2016.  Impact of the A2V Mutation on the Heterozygous and Homozygous A beta 1-40 Dimer Structures from Atomistic Simulations. Acs Chem. Neurosci.. 7:823–832.
Huet A, Derreumaux P.  2006.  Impact of the mutation A21G (Flemish variant) on Alzheimer’s beta-amyloid dimers by molecular dynamics simulations. Biophys. J.. 91:3829–3840.
Spill YG, Pasquali S, Derreumaux P.  2011.  Impact of Thermostats on Folding and Aggregation Properties of Peptides Using the Optimized Potential for Efficient Structure Prediction Coarse-Grained Model. J. Chem. Theory Comput.. 7:1502–1510.
Sterpone F, Nguyen PH, 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.
Shen Y, Maupetit J, Derreumaux P, Tuffery P.  2014.  Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction. J. Chem. Theory Comput.. 10:4745–4758.
Lima CRibeiro, Carels N, Guimaraes ACarolina R, Tuffery P, Derreumaux P.  2016.  In silico structural characterization of protein targets for drug development against Trypanosoma cruzi. J. Mol. Model.. 22
Fu Z, Luo Y, Derreumaux P, Wei G.  2009.  Induced beta-Barrel Formation of the Alzheimer’s A beta 25-35 Oligomers on Carbon Nanotube Surfaces: Implication for Amyloid Fibril Inhibition. Biophys. J.. 97:1795–1803.
Fu Z, Luo Y, Derreumaux P, Wei G.  2009.  Induced beta-barrel formation of the Alzheimer's Abeta25-35 oligomers on carbon nanotube surfaces: implication for amyloid fibril inhibition.. Biophys. J.. 97:1795–1803.
Lu Y, Shi X-F, Salsbury FR, Derreumaux P.  2018.  Influence of electric field on the amyloid-β(29-42) peptides embedded in a membrane bilayer.. J Chem Phys. 148(4):045105.
Doig AJ, Derreumaux P.  2015.  Inhibition of protein aggregation and amyloid formation by small molecules. Curr. Opin. Struct. Biol.. 30:50–56.
Xu W, Zhang C, Derreumaux P, Graslund A, Morozova-Roche L, Mu Y.  2011.  Intrinsic Determinants of A beta(12-24) pH-Dependent Self-Assembly Revealed by Combined Computational and Experimental Studies. Plos One. 6:e24329.
Tran T-T, Nguyen PH, Derreumaux P.  2016.  Lattice model for amyloid peptides: OPEP force field parametrization and applications to the nucleus size of Alzheimer’s peptides. J. Chem. Phys.. 144
Derreumaux P, Schlick T..  1998.  The loop opening/closing motion of the enzyme triosephosphate isomerase. Biophys. J.. 74:72–81.
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.
Sterpone F, Derreumaux P, Melchionna S.  2018.  Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.

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