Publications
Export 213 results:
Author Title Type [ Year
] Filters: Author is Philippe Derreumaux [Clear All Filters]
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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.
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2017. Conformational Ensembles of the Wild-Type and S8C Aβ1-42 Dimers.. J Phys Chem B. 121(11):2434-2442.
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2017. Fast coarse-grained model for RNA titration.. J Chem Phys. 146(3):035101.
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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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2017. Multifunctional energy landscape for a DNA G-quadruplex: An evolved molecular switch.. J Chem Phys. 147(15):152715.
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2017. Multi-scale simulations of biological systems using the OPEP coarse-grained model.. Biochem Biophys Res Commun.
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2017. Protein-RNA complexation driven by the charge regulation mechanism.. Biochem Biophys Res Commun.
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2017. Small static electric field strength promotes aggregation-prone structures in amyloid-β(29-42).. J Chem Phys. 146(14):145101.
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2017. VLITL is a major cross-β-sheet signal for fibrinogen Aα-chain frameshift variants.. Blood. 130(25):2799-2807.
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2017. What Can Human-Guided Simulations Bring to RNA Folding? Biophys J. 113(2):302-312.
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2017. Why Is Research on Amyloid-β Failing to Give New Drugs for Alzheimer's Disease? ACS Chem Neurosci. 8(7):1435-1437.
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2016. Alzheimer’s Disease: Insights into Amyloid Fibril Formation from Lattice Monte Carlo Simulations. Biophys. J.. 110:219A.
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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.
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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.
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2016. Dimerization Mechanism of Alzheimer A beta(40) Peptides: The High Content of Intrapeptide-Stabilized Conformations in A2V and A2T Heterozygous Dimers Retards Amyloid Fibril Formation. J. Phys. Chem. B. 120:12111–12126.
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2016. Electrostatics analysis of the mutational and pH effects of the N-terminal domain self-association of the major ampullate spidroin. Soft Matter. 12:5600–5612.
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2016. Evaluation of the coarse-grained OPEP force field for protein-protein docking. Bmc Biophysics. 9
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2016. Hydrodynamic Effects on Amyloid-beta Aggregation. Biophys. J.. 110:219A.
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2016. Hydrodynamic effects on beta-amyloid (16-22) peptide aggregation. J. Chem. Phys.. 145
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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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2016. In silico structural characterization of protein targets for drug development against Trypanosoma cruzi. J. Mol. Model.. 22
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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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2016. MP2 and DFT studies of beta-D-neocarrabiose and beta-D-neocarrabiose monohydrate. Comput. Theor. Chem.. 1091:24–30.
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2016. Multiscale simulation of molecular processes in cellular environments. Philosophical Transactions of the Royal Society A-mathematical Physical and Engineering Sciences. 374