Publications
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Author [ Title
] Type Year Filters: Author is Philippe Derreumaux [Clear All Filters]
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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 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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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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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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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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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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2005. Improved greedy algorithm for protein structure reconstruction. J. Comput. Chem.. 26:506–513.
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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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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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2016. In silico structural characterization of protein targets for drug development against Trypanosoma cruzi. J. Mol. Model.. 22
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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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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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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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1993. INFLUENCE OF THE SPECTROSCOPIC POTENTIAL-ENERGY FUNCTION SPASIBA ON MOLECULAR-DYNAMICS OF PROTEINS - COMPARISON WITH THE AMBER POTENTIAL. Theochem-journal of Molecular Structure. 105:55–64.
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2015. Inhibition of protein aggregation and amyloid formation by small molecules. Curr. Opin. Struct. Biol.. 30:50–56.
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2002. Insight into protein topology from Monte Carlo simulations. J. Chem. Phys.. 117:3499–3503.
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2019. Interaction mechanism between the focused ultrasound and lipid membrane at the molecular level. The Journal of chemical physics. 150:215101.
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2016. Lattice model for amyloid peptides: OPEP force field parametrization and applications to the nucleus size of Alzheimer’s peptides. J. Chem. Phys.. 144
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1995. LONG TIMESTEP DYNAMICS OF PEPTIDES BY THE DYNAMICS DRIVER APPROACH. Proteins-structure Function and Genetics. 21:282–302.
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1998. The loop opening/closing motion of the enzyme triosephosphate isomerase. Biophys. J.. 74:72–81.
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2019. Mesoscale biosimulations within a unified framework: from proteins to plasmids. Molecular Simulation. :1-12.
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2019. Modelling lipid systems in fluid with Lattice Boltzmann Molecular Dynamics simulations and hydrodynamics. Scientific Reports. 9:16450.
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2018. Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.