Publications

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Journal Article
Kalimeri M, Derreumaux P, Sterpone F.  2015.  Are coarse-grained models apt to detect protein thermal stability? The case of \OPEP\ force field J. Non-cryst. Solids. 407:494–501.
Yun MR, Lavery R, Mousseau N, Zakrzewska K, Derreumaux P.  2006.  ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes. Proteins: Struct., Funct., Bioinf.. 63:967–975.
Barducci A, Bonomi M, Derreumaux P.  2011.  Assessing the Quality of the OPEP Coarse-Grained Force Field. J. Chem. Theory Comput.. 7:1928–1934.
Zhang T, Xu W, Mu Y, Derreumaux P.  2014.  Atomic and Dynamic Insights into the Beneficial Effect of the 1,4-Naphthoquinon-2-yl-L-tryptophan Inhibitor on Alzheimer's A beta 1-42 Dimer in Terms of Aggregation and Toxicity. Acs Chem. Neurosci.. 5:148–159.
Coincon M, Heitz A, Chiche L, Derreumaux P.  2005.  The beta alpha beta alpha beta alpha elementary Supersecondary structure of the Rossmann fold from porcine lactate dehydrogenase exhibits characteristics of a molten globule. Proteins: Struct., Funct., Bioinf.. 60:740–745.
Liang C, Derreumaux P, Mousseau N, Wei G.  2008.  The beta-strand-loop-beta-strand conformation is marginally populated in beta(2)-microglobulin (20-41) peptide in solution as revealed by replica exchange molecular dynamics simulations. Biophys. J.. 95:510–517.
Domin D, Man VHoang, Van-Oanh N-T, Wang J, Kawasaki T, Derreumaux P, Nguyen PHoang.  2018.  Breaking down cellulose fibrils with a mid-infrared laser. Cellulose. 25:5553–5568.
Li H, Luo Y, Derreumaux P, Wei G.  2011.  Carbon Nanotube Inhibits the Formation of beta-Sheet-Rich Oligomers of the Alzheimer’s Amyloid-beta(16-22) Peptide. Biophys. J.. 101:2267–2276.
Chiricotto M., Tran T-T, Nguyen PHoang, Melchionna S., Sterpone F, Derreumaux P.  2016.  Coarse-grained and All-atom Simulations towards the Early and Late Steps of Amyloid Fibril Formation. Isr. J. Chem.. DOI: 10.1002/ijch.201600048.
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.
Derreumaux P.  2013.  coarse-grained models for protein folding ang aggregation. Methods Mol. Biol.. 924:585–600.
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.
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.
Derreumaux P, Mousseau N.  2007.  Coarse-grained protein molecular dynamics simulations. J. Chem. Phys.. 126:025101.
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.
Cragnolini T, Derreumaux P, Pasquali S.  2013.  Coarse-Grained Simulations of RNA and DNA Duplexes. J. Phys. Chem. B. 117:8047–8060.
Berthoumieu O, Nguyen PHoang, 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.
Viet MHoang, Derreumaux P, Nguyen PHoang.  2015.  Communication: Multiple atomistic force fields in a single enhanced sampling simulation.. The Journal of Chemical Physics. 143:021101–021101.
Viet MHoang, Derreumaux P, Nguyen PHoang.  2015.  Communication: Multiple atomistic force fields in a single enhanced sampling simulation. J. Chem. Phys.. 143:021101.
Nguyen PHoang, Okamoto Y, Derreumaux P.  2013.  Communication: Simulated tempering with fast on-the-fly weight determination. J. Chem. Phys.. 138:061102.
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.
Wei GH, Mousseau N, Derreumaux P.  2004.  Complex folding pathways in a simple beta-hairpin. Proteins: Struct., Funct., Bioinf.. 56:464–474.
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.
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.
Wei G, Mousseau N, Derreumaux P.  2007.  Computational Simulations of the Early Steps of Protein Aggregation. Prion. 1:3–8.

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