Publications

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Tung NThanh, Derreumaux P, Vu VV, Nam PCam, Ngo STung.  2019.  C-Terminal Plays as the Possible Nucleation of the Self-Aggregation of the S-Shape Aβ Tetramer in Solution: Intensive MD Study.. ACS Omega. 4(6):11066-11073.
Chebaro Y, Derreumaux P.  2009.  The Conversion of Helix H2 to beta-Sheet Is Accelerated in the Monomer and Dimer of the Prion Protein upon T183A Mutation. J. Phys. Chem. B. 113:6942–6948.
Atmane N, Dairou J, Flatters D, Martins M, Pluvinage B, Derreumaux P, Dupret J-M, Rodrigues-Lima F.  2007.  The conserved glycine/alanine residue of the active-site loop containing the putative acetylCoA-binding motif is essential for the overall structural integrity of Mesorhizobium loti arylamine N-acetyltransferase 1. Biochem. Biophys. Res. Commun.. 361:256–262.
Chen W, Mousseau N, Derreumaux P.  2006.  The conformations of the amyloid-beta (21-30) fragment can be described by three families in solution. J. Chem. Phys.. 125:084911.
Man VHoang, Nguyen PH, Derreumaux P.  2017.  Conformational Ensembles of the Wild-Type and S8C Aβ1-42 Dimers.. J Phys Chem B. 121(11):2434-2442.
Nguyen PH, 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.
Nguyen PH, Derreumaux P.  2012.  Configurational entropy: an improvement of the quasiharmonic approximation using configurational temperature. Phys. Chem. Chem. Phys.. 14:877–886.
Wei G, Mousseau N, Derreumaux P.  2007.  Computational Simulations of the Early Steps of Protein Aggregation. Prion. 1:3–8.
Catharina L, Lima CRibeiro, Franca A, Guimarães ACarolina R, Alves-Ferreira M, Tuffery P, Derreumaux P, Carels N.  2017.  A Computational Methodology to Overcome the Challenges Associated With the Search for Specific Enzyme Targets to Develop Drugs Against.. Bioinform Biol Insights. 11:1177932217712471.
St-Pierre J-F, Mousseau N, Derreumaux P.  2008.  The complex folding pathways of protein A suggest a multiple-funnelled energy landscape. J. Chem. Phys.. 128:045101.
Nguyen PH, Okamoto Y, Derreumaux P.  2013.  Communication: Simulated tempering with fast on-the-fly weight determination. J. Chem. Phys.. 138:061102.
Viet MHoang, Derreumaux P, Nguyen PH.  2015.  Communication: Multiple atomistic force fields in a single enhanced sampling simulation. J. Chem. Phys.. 143:021101.
Viet MHoang, Derreumaux P, Nguyen PH.  2015.  Communication: Multiple atomistic force fields in a single enhanced sampling simulation.. The Journal of Chemical Physics. 143:021101–021101.
Berthoumieu O, Nguyen PH, del Castillo-Frias MP, Ferre S, Tarus B, Nasica-Labouze J, Noel S, Saurel O, Rampon C, Doig AJ et al..  2015.  Combined Experimental and Simulation Studies Suggest a Revised Mode of Action of the Anti-Alzheimer Disease Drug NQ-Trp. Chemistry-a European Journal. 21:12657–12666.
Cragnolini T, Derreumaux P, Pasquali S.  2013.  Coarse-Grained Simulations of RNA and DNA Duplexes. J. Phys. Chem. B. 117:8047–8060.
Stadlbauer P, Mazzanti L, Cragnolini T, Wales DJ, Derreumaux P, Pasquali S, Sponer J.  2016.  Coarse-Grained Simulations Complemented by Atomistic Molecular Dynamics Provide New Insights into Folding and Unfolding of Human Telomeric G-Quadruplexes. J. Chem. Theory Comput.. 12:6077–6097.
Derreumaux P, Mousseau N.  2007.  Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
Maupetit J, Tuffery P, Derreumaux P.  2007.  A coarse-grained protein force field for folding and structure prediction. Proteins: Struct., Funct., Bioinf.. 69:394–408.
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.
Cragnolini T, Laurin Y, Derreumaux P, Pasquali S.  2015.  Coarse-Grained HiRE-RNA Model for ab Initio RNA Folding beyond Simple Molecules, Including Noncanonical and Multiple Base Pairings. J. Chem. Theory Comput.. 11:3510–3522.
Cragnolini T, Laurin Y, Derreumaux P, Pasquali S.  2014.  Coarse-Grain RNA Folding: Towards More Complex Structures. Biophys. J.. 106:283A.
Nasica-Labouze J, Meli M, Derreumaux P, Colombo G, Mousseau N.  2011.  Characterization of the Aggregation Pathway for a 20-mer of GNNQQNY using Coarse-Grained and All-Atom Representations. Biophys. J.. 100:BiophysSoc.

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