Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field

Pires, José Maria; Moura, André Farias de; Freitas, Luiz Carlos Gomide

doi:10.1590/s0100-40422012000500021

Cited by 15 publications

(15 citation statements)

References 45 publications

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“…By analyzing the experimental results of SLS and DLS for buffer solutions of SDS, the aggregation number m , the critical micelle concentration C R,cmc , and the hydrodynamic radius R H,R m for SDS micelles were determined. The results are shown in Figure S1 and Table S1, which are consistent with the literature data. − …”

Section: Experimental Sectionsupporting

confidence: 90%

Complexation of a Globular Protein, β-Lactoglobulin, with an Anionic Surfactant in Aqueous Solution

Sato

2017

Langmuir

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The complexation of a globular protein, β-lactoglobulin (BLG), and an anionic surfactant sodium dodecyl sulfate (SDS) in aqueous media was investigated using capillary zone electrophoresis, electrophoretic, static, and dynamic light scattering, and small-angle X-ray scattering in a considerably high protein concentration range (0.27 mM < C < 3 mM). On increasing the molar concentration C of the surfactant, cooperative binding of SDS to BLG starts at C/C ≈ 1; the BLG-SDS complex consists mainly of the BLG dimer and approximately 20 SDS molecules, where BLG takes a compact conformation similar to that of the native BLG up to C/C ≈ 20. At C/C higher than 30, the BLG dimer in the BLG-SDS complex dissociates into a unimer, but the dissociated BLG unimer still takes a compact conformation at least at 30 < C/C < 65.

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Section: Experimental Sectionsupporting

confidence: 90%

Complexation of a Globular Protein, β-Lactoglobulin, with an Anionic Surfactant in Aqueous Solution

Sato

2017

Langmuir

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“…The sizes, shape, conformation, and internal structures of SDS micelles of different aggregate numbers have been calculated and compared with experimental results. − ,− The restricted penetration of water into a sodium dodecyl sulfate micelle leaving a 1.2 nm radius water-free hydrocarbon core and disruption of water–water hydrogen bonding networks near SDS headgroups, the distribution of ions around sulfate dodecyl micelles, , and influences of the types of ions, such as Li + and NH 4 + , on sulfate dodecyl micelles have also been determined computationally. Most of the FFs mentioned above produce quite similar results for the overall structures of micelles with aggregation numbers 60 or 100, such as the radial distribution of the dodecyl sulfate atoms . However, some minor differences, for example, ion distribution around the micelle, have also been observed and were found to strongly affect micellar structures with aggregation number of 300 or higher .…”

Section: Introductionmentioning

confidence: 84%

Coarse-Grained Molecular Dynamics Simulation of Self-Assembly and Surface Adsorption of Ionic Surfactants Using an Implicit Water Model

Wang

Larson

2015

Langmuir

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We perform coarse-grained molecular dynamics simulations for sodium dodecyl sulfate (SDS) surfactant using a modification of the Dry Martini force field (Arnarez et al. 2014) with implicit water. After inclusion of particle mesh Ewald (PME) electrostatics, an artificially high dielectric constant for water (ε(r) = 150), and reparameterization, we obtain structural and thermodynamic properties of SDS micelles that are close to those obtained from the standard Martini force field with explicit water, which in turn match those of atomistic simulations. The gains in computational efficiency obtained by removing explicit water allow direct simulations of the self-assembly of SDS in solution. We observe surfactant exchange among micelles and micelle fission and fusion and obtain realistic, equilibrated micelle size distributions at modest computational cost, as well as a transition to cylindrical micelles at high surfactant concentration or with added salt. We further apply this parametrized force field to study the adsorption of SDS onto hydrophobic surfaces and calculate the adsorption kinetics and equilibrium adsorption isotherm. The greatly increased speed of computation of surfactant self-assembly made possible by this Dry Martini method should allow future simulation of competitive adsorption of multiple surfactant species to surfaces, as well as simulation of micellar shape transitions.

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“…Systematic research effort over the years has resulted in a considerable amount of computational work on model SDS aqueous solutions employing either coarse-grained − (CG) or united-atom − (UA) or even all-atom − (AA) force fields. For example, using the MARTINI Force Field (FF) ,, or other CG models, good estimates of the first CMC , and of the mean aggregation number of micelles have been obtained for certain SDS concentrations. , Dissipative particle dynamics (DPD) simulations − have also offered a qualitative description of the morphological properties of aqueous SDS solutions. A common feature of the CG simulations with the MARTINI FF is that they require careful parametrization of the Lennard-Jones and electrostatic interactions in order to produce meaningful results or results consistent with experimental observations.…”

Section: Introductionmentioning

confidence: 99%

“…For example, using the MARTINI Force Field (FF) 21,22,27 or other CG models, 17 good estimates of the first CMC 17,27 and of the mean aggregation number of micelles have been obtained for certain SDS concentrations. 21,22 Dissipative particle dynamics (DPD) simulations 24−26 have also offered a qualitative description of the morphological properties of aqueous SDS solutions. A common feature of the CG simulations with the MARTINI FF is that they require careful parametrization of the Lennard-Jones and electrostatic interactions in order to produce meaningful results or results consistent with experimental observations.…”

Section: Introductionmentioning

confidence: 99%

Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations

Peroukidis

Tsalikis

Noro

et al. 2020

J. Chem. Theory Comput.

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We address the problem of the quantitative prediction of micelle formation in dilute aqueous solutions of ionic surfactants using sodium dodecyl sulfate (SDS) as a model system through a computational approach that involves three steps: (a) execution of coarse-grained simulations based on the MARTINI force field (with slightly modified parameters to afford the formation of large micelles); (b) reverse mapping of the final self-assembled coarse-grained configuration into an all-atom configuration; and (c) final relaxation of this all-atom configuration through short-time (on the order of a few tens of nanoseconds), detailed isothermal–isobaric molecular dynamics simulations using the CHARMM36 force field. For a given concentration of the solution in SDS molecules, the modified MARTINI-based coarse-grained simulations lead to the formation of large micelles characterized by mean aggregation numbers above the experimentally observed ones. However, by reintroducing the detailed chemical structure through a strategy that solves a well-defined geometric problem and re-equilibrating, these large micellar aggregates quickly dissolve to smaller ones and equilibrate to sizes that perfectly match the average micelle size measured experimentally at the given surfactant concentration. From the all-atom molecular dynamics simulations, we also deduce the surfactant diffusivity D SDS and the zero-shear rate viscosity, η0, of the solution, which are observed to compare very favorably with the few experimental values that we were able to find in the literature.

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Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field

Cited by 15 publications

References 45 publications

Complexation of a Globular Protein, β-Lactoglobulin, with an Anionic Surfactant in Aqueous Solution

Complexation of a Globular Protein, β-Lactoglobulin, with an Anionic Surfactant in Aqueous Solution

Coarse-Grained Molecular Dynamics Simulation of Self-Assembly and Surface Adsorption of Ionic Surfactants Using an Implicit Water Model

Quantitative Prediction of the Structure and Viscosity of Aqueous Micellar Solutions of Ionic Surfactants: A Combined Approach Based on Coarse-Grained MARTINI Simulations Followed by Reverse-Mapped All-Atom Molecular Dynamics Simulations

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