Publications

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Journal Article
Thevenet P, Shen Y, Maupetit J, Guyon F, Derreumaux P, Tuffery P.  2012.  PEP-FOLD: an updated de novo structure prediction server for both linear and disulfide bonded cyclic peptides. Nucleic Acids Res.. 40:W288-W293.
Lamiable A, Thevenet P, Rey J, Vavrusa M, Derreumaux P, Tuffery P.  2016.  PEP-FOLD3: faster denovo structure prediction for linear peptides in solution and in complex. Nucleic Acids Res.. 44:W449-W454.
Viet MHoang, Derreumaux P, Li MSuan, Roland C, Sagui C, Nguyen PH.  2015.  Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation study. J. Chem. Phys.. 143:155101.
Man VHoang, Van-Oanh N-T, Derreumaux P, Li MSuan, Roland C, Sagui C, Nguyen PH.  2016.  Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses. Phys. Chem. Chem. Phys.. 18:11951–11958.
Viet MHoang, Truong PMinh, Derreumaux P, Li MSuan, Roland C, Sagui C, Nguyen PH.  2015.  Picosecond melting of peptide nanotubes using an infrared laser: a nonequilibrium simulation study. Phys. Chem. Chem. Phys.. 17:27275–27280.
Cragnolini T., Doutreligne S., Baaden M, Derreumaux P, Pasquali S..  2015.  Predicting and exploring complex nucleic acids architectures through a coarse-grained model. Journal of Biomolecular Structure & Dynamics. 33:30–31.
Ngo STung, Derreumaux P, Vu VV.  2019.  Probable Transmembrane Amyloid α-Helix Bundles Capable of Conducting Ca Ions.. J Phys Chem B. 123(12):2645-2653.
Sutherland GA, Grayson KJ, Adams NBP, Mermans DMJ, Jones AS, Robertson AJ, Auman DB, Brindley AA, Sterpone F, Tuffery P et al..  2018.  Probing the quality control mechanism of the twin-arginine translocase with folding variants of a -designed heme protein.. J Biol Chem. 293(18):6672-6681.
Sterpone F, Derreumaux P, Melchionna S.  2015.  Protein Simulations in Fluids: Coupling the OPEP Coarse-Grained Force Field with Hydrodynamics. J. Chem. Theory Comput.. 11:1843–1853.
da Silva FLuis Barro, Derreumaux P, Pasquali S.  2017.  Protein-RNA complexation driven by the charge regulation mechanism.. Biochem Biophys Res Commun.
Man VHoang, Li MSuan, Derreumaux P, Nguyen PH.  2018.  Rayleigh-Plesset equation of the bubble stable cavitation in water: A nonequilibrium all-atom molecular dynamics simulation study. The Journal of Chemical Physics. 148:094505.
Chebaro Y, Dong X, Laghaei R, Derreumaux P, Mousseau N.  2009.  Replica exchange molecular dynamics simulations of coarse-grained proteins in implicit solvent.. J. Phys. Chem. B. 113:267–274.
Nishikawa N, Nguyen PH, Derreumaux P, Okamoto Y.  2015.  Replica-exchange molecular dynamics simulation for understanding the initial process of amyloid peptide aggregation. Mol. Simul.. 41:1041–1044.
Melquiond A, Dong X, Mousseau N, Derreumaux P.  2008.  Role of the region 23-28 in A beta fibril formation: Insights from simulations of the monomers and dimers of Alzheimer's peptides A beta 40 and A beta 42. Curr. Alzheimer Res.. 5:244–250.
Wei G.H, Mousseau N., Derreumaux P.  2004.  Sampling the self-assembly pathways of KFFE hexamers. Biophys. J.. 87:3648–3656.
Wei G, Song W, Derreumaux P, Mousseau N.  2008.  Self-assembly of amyloid-forming peptides by molecular dynamics simulations. Front. Biosci.. 13:5681–5692.
Song W, Wei G, Mousseau N, Derreumaux P.  2008.  Self-assembly of the beta 2-microglobulin NHVTLSQ peptide using a coarse-grained protein model reveals beta-barrel species. J. Phys. Chem. B. 112:4410–4418.
Cote S, Laghaei R, Derreumaux P, Mousseau N.  2011.  Simulation of the Oligomerization Pathway for Different Alloforms of the Amyloid Beta Protein Related to Alzheimer's Disease. Biophys. J.. 100:401.
Lu Y, Shi X-F, Salsbury FR, Derreumaux P.  2017.  Small static electric field strength promotes aggregation-prone structures in amyloid-β(29-42).. J Chem Phys. 146(14):145101.
Ngo STung, Nguyen PHoang, Derreumaux P.  2020.  Stability of Aβ11-40 Trimers with Parallel and Antiparallel β-Sheet Organizations in a Membrane-Mimicking Environment by Replica Exchange Molecular Dynamics Simulation. The Journal of Physical Chemistry B.
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.
Mo Y, Lu Y, Wei G, Derreumaux P.  2009.  Structural diversity of the soluble trimers of the human amylin(20-29) peptide revealed by molecular dynamics simulations. J. Chem. Phys.. 130:125101.
Lu Y, Wei G, Derreumaux P.  2012.  Structural, thermodynamical, and dynamical properties of oligomers formed by the amyloid NNQQ peptide: Insights from coarse-grained simulations. J. Chem. Phys.. 137:025101.
Liang C, Derreumaux P, Wei G.  2007.  Structure and aggregation mechanism of beta 2-microglobulin (83-99) peptides studied by molecular dynamics Simulations. Biophys. J.. 93:3353–3362.
Chebaro Y, Mousseau N, Derreumaux P.  2009.  Structures and Thermodynamics of Alzheimer's Amyloid-beta A beta(16-35) Monomer and Dimer by Replica Exchange Molecular Dynamics Simulations: Implication for Full-Length A beta Fibrillation. J. Phys. Chem. B. 113:7668–7675.

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