1) Publications in peer-reviewed journals (Updated July, 2021) (All the supporting information files listed below are in the PDF format and can be freely downloadbale) Abel S, Marchi M, Solier J, Finet S, Brillet K, Bonneté F. 2021 Structural insights into the membrane receptor ShuA in DDM micelles and in a model of gram-negative bacteria outer membrane as seen by SAXS and MD simulations. Biochim. Biophys. Acta - Biomembr. 1863, 183504. (doi:10.1016/j.bbamem.2020.183504) [Supp. Information] Baccile N, Seyrig C, Poirier A, Alonso-de Castro S, Roelants SLKW, Abel S. 2021 Self-assembly, interfacial properties, interactions with macromolecules and molecular modelling and simulation of microbial bio-based amphiphiles (biosurfactants). A tutorial review. Green Chem. 23, 11, 3842-3944 (doi:10.1039/D1GC00097G) Abel S, Marchi M. 2020 Deciphering the Structure of the Gramicidin A Channel in the Presence of AOT Reverse Micelles in Pentane Using Molecular Dynamics Simulations. J. Phys. Chem. B 124, 11802–11818. (doi:10.1021/acs.jpcb.0c08902) [Supp. Information] Folpini G, Siebert T, Woerner M, Elsaesser T, Abel S, Laage D. 2018 Librations inWater Nanodroplets Confined in DOPC Reverse Micelles. In Conference on Lasers and Electro-Optics, p. JW2A.120. Washington, D.C.: OSA. (doi:10.1364/CLEO_AT.2018.JW2A.120) Liang X, Guo C, Liu S, Dang Z, Wei Y, Yi X, Abel S. 2018 Cosolubilization of phenanthrene and pyrene in surfactant micelles: Experimental and atomistic simulations studies. J. Mol. Liq. 263, 1–9. (doi:10.1016/j.molliq.2018.04.123) [Supp. Information] Folpini G, Siebert T, Woerner M, Abel S, Laage D, Elsaesser T. 2017 Water Librations in the Hydration Shell of Phospholipids. J. Phys. Chem. Lett. 8, 4492–4497. (doi:10.1021/acs.jpclett.7b01942) Guettari M, Belaidi A, Abel S, Tajouri T. 2017 Polyvinylpyrrolidone Behavior in Water/Ethanol Mixed Solvents: Comparison of Modeling Predictions with Experimental Results. J. Solution Chem. 46, 1404–1417. (doi:10.1007/s10953-017-0649-0) Djebaili T, Abel S, Marchi M, Richardi J. 2017 Influence of Force-Field Parameters on the Atomistic Simulations of Metallic Surfaces and Nanoparticles. J. Phys. Chem. C 121, 27758–27765. (doi:10.1021/acs.jpcc.7b09857) [Supp. Information] Karakas E, Taveneau C, Bressanelli S, Marchi M, Robert B, Abel S. 2017 Derivation of original RESP atomic partial charges for MD simulations of the LDAO surfactant with AMBER: applications to a model of micelle and a fragment of the lipid kinase PI4KA. J. Biomol. Struct. Dyn. 35, 159–181. (doi:10.1080/07391102.2015.1135822) [Supp. Information] Liang X, Marchi M, Guo C, Dang Z, Abel S. 2016 Atomistic Simulation of Solubilization of Polycyclic Aromatic Hydrocarbons in a Sodium Dodecyl Sulfate Micelle. Langmuir 32, 3645–3654. (doi:10.1021/acs.langmuir.6b00182) [Supp. Information] Abel S, Galamba N, Karakas E, Marchi M, Thompson WH, Laage D. 2016 On the Structural and Dynamical Properties of DOPC Reverse Micelles. Langmuir 32, 10610–10620. (doi:10.1021/acs.langmuir.6b02566) [Supp. Information] Marchi M, Abel S. 2015 Modeling the Self-Aggregation of Small AOT Reverse Micelles from First-Principles. J. Phys. Chem. Lett. 6, 170–174. (doi:10.1021/jz5023619) [Supp. Information] Manet S, Cuvier AS, Valotteau C, Fadda GC, Perez J, Karakas E, Abel S, Baccile N. 2015 Structure of Bolaamphiphile Sophorolipid Micelles Characterized with SAXS, SANS, and MD Simulations. J. Phys. Chem. B 119, 13113–13133. (doi:10.1021/acs.jpcb.5b05374) [Supp. Information] Djebaili T, Richardi J, Abel S, Marchi M. 2015 Atomistic Simulations of Self-Assembled Monolayers on Octahedral and Cubic Gold Nanocrystals. J. Phys. Chem. C 119, 21146–21154. (doi:10.1021/acs.jpcc.5b05256) [Supp. Information] Liang X, Zhang M, Guo C, Abel S, Yi X, Lu G, Yang C, Dang Z. 2014 Competitive solubilization of low-molecular-weight polycyclic aromatic hydrocarbons mixtures in single and binary surfactant micelles. Chem. Eng. J. 244, 522–530. (doi:10.1016/j.cej.2014.01.097) [Supp. Information] Abel S, Lorieau A, de Foresta B, Dupradeau F-Y, Marchi M. 2014 Bindings of hMRP1 transmembrane peptides with dodecylphosphocholine and dodecyl-β-d-maltoside micelles: A molecular dynamics simulation study. Biochim. Biophys. Acta - Biomembr. 1838, 493–509. (doi:10.1016/j.bbamem.2013.10.012) [Supp. Information] Djebaili T, Richardi J, Abel S, Marchi M. 2013 Atomistic Simulations of the Surface Coverage of Large Gold Nanocrystals. J. Phys. Chem. C 117, 17791–17800. (doi:10.1021/jp403442s) [Supp. Information] Abel S, Dupradeau F-Y, Marchi M. 2012 Molecular Dynamics Simulations of a Characteristic DPC Micelle in Water. J. Chem. Theory Comput. 8, 4610–4623. (doi:10.1021/ct3003207) [Supp. Information] Abel S, Dupradeau F-YY, Raman EP, MacKerell AD, Marchi M. 2011 Molecular simulations of dodecyl-β-maltoside micelles in water: influence of the headgroup conformation and force field parameters. J. Phys. Chem. B 115, 487–499. (doi:10.1021/jp109545v) [Supp. Information] Abel S, Waks M, Marchi M. 2010 Molecular dynamics simulations of cytochrome c unfolding in AOT reverse micelles: The first steps. Eur. Phys. J. E 32, 399–409. (doi:10.1140/epje/i2010-10635-x) Abel S, Attia J, Rémita S, Marchi M, Urbach W, Goldmann M. 2009 Atomistic simulations of spontaneous formation and structural properties of linoleic acid micelles in water. Chem. Phys. Lett. 481, 124–129. (doi:10.1016/j.cplett.2009.09.033) Abel S, Waks M, Marchi M, Urbach W. 2006 Effect of surfactant conformation on the structures of small size nonionic reverse micelles: A molecular dynamics simulation study. Langmuir 22, 9112–9120. (doi:10.1021/la060978v) Abel S, Waks M, Urbach W, Marchi M. 2006 Structure, Stability, and Hydration of a Polypeptide in AOT Reverse Micelles. J. Am. Chem. Soc. 128, 382–383. (doi:10.1021/ja053043u) [Supp. Information] Abel S, Sterpone F, Bandyopadhyay S, Marchi M. 2004 Molecular Modeling and Simulations of AOT−Water Reverse Micelles in Isooctane: Structural and Dynamic Properties. J. Phys. Chem. B 108, 19458–19466. (doi:10.1021/jp047138e) [Supp. Information]
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