Publications
Export 213 results:
Author Title Type [ Year
] Filters: Author is Derreumaux, Phillipe [Clear All Filters]
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2016. Picosecond infrared laser-induced all-atom nonequilibrium molecular dynamics simulation of dissociation of viruses. Phys. Chem. Chem. Phys.. 18:11951–11958.
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2016. Toward Microscopic Simulations of Proteins in Cell-Like Environments. Biophys. J.. 110:386A.
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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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2018. Amyloid-β/drug interactions from computer simulations and cell-based assays. Journal of Alzheimer's Disease. 64:S659–S672.
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2018. Breaking down cellulose fibrils with a mid-infrared laser. Cellulose. 25:5553–5568.
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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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2018. Molecular Mechanism of Protein Unfolding under Shear: A Lattice Boltzmann Molecular Dynamics Study.. J Phys Chem B. 122(5):1573-1579.
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2018. Molecular mechanism of the cell membrane pore formation induced by bubble stable cavitation. The Journal of Physical Chemistry B. 123:71–78.
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2018. Probing the quality control mechanism of the twin-arginine translocase with folding variants of a -designed heme protein.. J Biol Chem. 293(18):6672-6681.
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2018. Rayleigh-Plesset equation of the bubble stable cavitation in water: A nonequilibrium all-atom molecular dynamics simulation study. The Journal of Chemical Physics. 148:094505.
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2018. Three Weaknesses for Three Perturbations: Comparing Protein Unfolding Under Shear, Force, and Thermal Stresses. J Phys Chem B. 122:11922-11930.
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2019. Amyloid-β (29–42) Dimeric Conformations in Membranes Rich in Omega-3 and Omega-6 Polyunsaturated Fatty Acids. The Journal of Physical Chemistry B. 123:2687–2696.
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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.
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2019. Effects of all-atom molecular mechanics force fields on amyloid peptide assembly: the case of aβ16–22 dimer. Journal of chemical theory and computation. 15:1440–1452.
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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.