title: On the Structural and Dynamical Properties of DOPC Reverse Micelles.
abstract: The structure and dynamics of phospholipid reverse micelles are studied by molecular dynamics. We report all-atom unconstrained simulations of 1,2-dioleoyl-sn-phosphatidylcholine (DOPC) reverse micelles in benzene of increasing sizes, with water-to-surfactant number ratios ranging from W0= 1 to 16. The aggregation number, i.e., the number of DOPC molecules per reverse micelle, is determined to fit experimental light-scattering measurements of the reverse micelle diameter. The simulated reverse micelles are found to be approximately spherical. Larger reverse micelles (W0> 4) exhibit a layered structure with a water core and the hydration structure of DOPC phosphate head groups is similar to that found in phospholipid membranes. In contrast, the structure of smaller reverse micelles (W0≤ 4) cannot be described as a series of concentric layers successively containing water, surfactant head groups, and surfactant tails, and the head groups are only partly hydrated and frequently present in the core. The dynamics of water molecules within the phospholipid reverse micelles slow down as the reverse micelle size decreases, in agreement with prior studies on AOT and Igepal reverse micelles. However, the average water reorientation dynamics in DOPC reverse micelles is found to be much slower than in AOT and Igepal reverse micelles with the same W0ratio. This is explained by the smaller water pool and by the stronger interactions between water and the charged head groups, as confirmed by the red-shift of the computed infrared line shape with decreasing W0.
authors.affiliation: Commissariat à l'Energie Atomique et aux Energies Alternatives, DRF/iBiTEC-S/SB2SM & CNRS UMR 9198, 91191 Saclay, France.|Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Univ Paris-Sud, Université Paris-Saclay, F-91198 Cedex Gif-sur-Yvette, France.
authors.forename: Stéphane
authors.initials: S
authors.lastname: Abel
authors.affiliation: Ecole Normale Supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, Département de Chimie, PASTEUR, 24 rue Lhomond, 75005 Paris, France.|Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris, France.
authors.forename: Nuno
authors.initials: N
authors.lastname: Galamba
authors.affiliation: Commissariat à l'Energie Atomique et aux Energies Alternatives, DRF/iBiTEC-S/SB2SM & CNRS UMR 9198, 91191 Saclay, France.|Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Univ Paris-Sud, Université Paris-Saclay, F-91198 Cedex Gif-sur-Yvette, France.|Maison de la Simulation, USR 3441, CEA-CNRS-INRIA-Univ Paris Sud - Univ Versailles, 91191 Cedex Gif-sur-Yvette, France.
authors.forename: Esra
authors.initials: E
authors.lastname: Karakas
authors.affiliation: Commissariat à l'Energie Atomique et aux Energies Alternatives, DRF/iBiTEC-S/SB2SM & CNRS UMR 9198, 91191 Saclay, France.|Institute for Integrative Biology of the Cell (I2BC), CEA, CNRS, Univ Paris-Sud, Université Paris-Saclay, F-91198 Cedex Gif-sur-Yvette, France.
authors.forename: Massimo
authors.initials: M
authors.lastname: Marchi
authors.affiliation: Department of Chemistry, University of Kansas , Lawrence, Kansas 66045, United States.
authors.forename: Ward H
authors.initials: WH
authors.lastname: Thompson
authors.affiliation: Ecole Normale Supérieure, PSL Research University, UPMC Univ Paris 06, CNRS, Département de Chimie, PASTEUR, 24 rue Lhomond, 75005 Paris, France.|Sorbonne Universités, UPMC Univ Paris 06, ENS, CNRS, PASTEUR, 75005 Paris, France.
authors.forename: Damien
authors.initials: D
authors.lastname: Laage