Publications
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Author [ Title
] Type Year Filters: Author is Philippe Derreumaux [Clear All Filters]
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2018. Influence of electric field on the amyloid-β(29-42) peptides embedded in a membrane bilayer.. J Chem Phys. 148(4):045105.
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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.
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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.
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2016. In silico structural characterization of protein targets for drug development against Trypanosoma cruzi. J. Mol. Model.. 22
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2004. In silico assembly of Alzheimer's A beta(16-22) peptide into beta-sheets. J. Am. Chem. Soc.. 126:11509–11516.
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2014. Improved PEP-FOLD Approach for Peptide and Miniprotein Structure Prediction. J. Chem. Theory Comput.. 10:4745–4758.
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2005. Improved greedy algorithm for protein structure reconstruction. J. Comput. Chem.. 26:506–513.
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2013. Importance of the Ion-Pair Interactions in the OPEP Coarse-Grained Force Field: Parametrization and Validation. J. Chem. Theory Comput.. 9:4574–4584.
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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.
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2003. Impact of the tail and mutations G131V and M129V on prion protein flexibility. Proteins-structure Function and Genetics. 51:258–265.
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2006. Impact of the mutation A21G (Flemish variant) on Alzheimer’s beta-amyloid dimers by molecular dynamics simulations. Biophys. J.. 91:3829–3840.
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2020. Impact of the Astaxanthin, Betanin, and EGCG Compounds on Small Oligomers of Amyloid Aβ Peptide.. J Chem Inf Model. 60(3):1399-1408.
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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.
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2020. Impact of A2T and D23N Mutations on Tetrameric Aβ42 Barrel within a Dipalmitoylphosphatidylcholine Lipid Bilayer Membrane by Replica Exchange Molecular Dynamics.. J Phys Chem B. 124(7):1175-1182.
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2016. Hydrodynamic effects on beta-amyloid (16-22) peptide aggregation. J. Chem. Phys.. 145
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2016. Hydrodynamic Effects on Amyloid-beta Aggregation. Biophys. J.. 110:219A.
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2010. HiRE-RNA: A High Resolution Coarse-Grained Energy Model for RNA. J. Phys. Chem. B. 114:11957–11966.
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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.
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2006. Hfq variant with altered RNA binding functions. Nucleic Acids Res.. 34:709–720.
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2004. Helix H1 of the prion protein is rather stable against environmental perturbations: molecular dynamics of mutation and deletion variants of PrP(90-231). Cell. Mol. Life Sci.. 61:951–960.
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1993. HARMONIC AND MOLECULAR-DYNAMICS OF N-OCTANE - COMPARISON BETWEEN THE AMBER AND SPASIBA FORCE-FIELDS. J. Mol. Struct.. 295:233–244.
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2000. Generating ensemble averages for small proteins from extended conformations by Monte Carlo simulations. Phys. Rev. Lett.. 85:206–209.
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2003. Generating conformations for two zinc-binding sites of HIV-1 nucleocapsid protein from random conformations by a hierarchical procedure and polarizable force field. J. Phys. Chem. B. 107:4862–4870.
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1999. From polypeptide sequences to structures using Monte Carlo simulations and an optimized potential. J. Chem. Phys.. 111:2301–2310.
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2008. Free energy surface of Abeta(16-22) complexed by N-methylated Abeta16-22 inhibitors. Publication Series of the John von Neumann Institute for Computing NIC Series. 40:177–179.