Publications
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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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2020. Implicit Modeling of the Impact of Adsorption on Solid Surfaces for Protein Mechanics and Activity with a Coarse-Grained Representation. J Phys Chem B. 124:8516–8523.
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2020. A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization.. J Chem Phys. 153(5):050901.
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2020. Protein Interaction Energy Landscapes are Shaped by Functional and also Non-functional Partners.. J Mol Biol. 432(4):1183-1198.
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2020. Protein thermal stability. Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly.
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2020. Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of Chemical Physics. 153
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2020. Scruter les molécules en réalité virtuelle, pour quoi faire ? L'Actualité Chimique. (448):23–26.
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2020. Stability of Aβ11-40 Trimers with Parallel and Antiparallel β-Sheet Organizations in a Membrane-Mimicking Environment by Replica Exchange Molecular Dynamics Simulation. The Journal of Physical Chemistry B.
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2020. Structural transitions in the RNA 7SK 5' hairpin and their effect on HEXIM binding. Nucleic Acids Res. 48:373-389.
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2020. Tau R3-R4 Domain Dimer of the Wild Type and Phosphorylated Ser356 Sequences. I. In Solution by Atomistic Simulations.. J Phys Chem B.
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2020. Temperature Unmasks Allosteric Propensity in a Thermophilic Malate Dehydrogenase via Dewetting and Collapse. The Journal of Physical Chemistry B. 124:1001-1008.
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2020. Visualizing biomolecular electrostatics in virtual reality with UnityMol-APBS.. Protein Sci. 29(1):237-246.
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2020. Visualizing protein structures - tools and trends.. Biochem Soc Trans.
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2020. Water dynamics at electrified graphene interfaces: a jump model perspective. Phys Chem Chem Phys.
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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. Coarse-grain simulations on NMR conformational ensembles highlight functional residues in proteins.. J R Soc Interface. 16(156):20190075.
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2019. Conformational Stability Adaptation of a Double-Stranded RNA-Binding Domain to Transfer RNA Ligand.. Biochemistry. 58(20):2463-2473.
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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. Design games and game design: Relations between design, codesign and serious games in adult education. From UXD to LivXD: Living eXperience Design. :229–253.
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2019. Effect of Ions on Water Dynamics in Dilute and Concentrated Aqueous Salt Solutions. J Phys Chem B. 123:3312-3324.
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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. Glutathionylation primes soluble glyceraldehyde-3-phosphate dehydrogenase for late collapse into insoluble aggregates.. Proc Natl Acad Sci U S A. 116(51):26057-26065.
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2019. Highlights from the Faraday Discussion on Artificial Water Channels, Glasgow, UK.. Chem Commun (Camb). 55(27):3853-3858.
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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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2019. An inter-dimer allosteric switch controls NMDA receptor activity. The EMBO journal. 38