SCIENTIFIC PUBLICATIONS

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 downloadable) • Abel S , Marchi M, Solier J, Finet S, Brillet K, Bonneté F. 2021 S tructural 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 C osolubilization 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 ]