Effect of diffuseness of micelle boundary on the solute distribution upon solubilization

Mizuguchi, Tomoko; Ishizuka, Ryosuke; Matubayasi, Nobuyuki

doi:10.1016/j.cplett.2015.02.001

Cited by 5 publications

(11 citation statements)

References 28 publications

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“…Hargreaves and co-workers came to a similar conclusion based on a combination of wide q -range neutron diffraction experiments and Monte Carlo-based simulations . In addition, MD simulations determined that the interior of the micelle was devoid of water. , However, small angle X-ray scattering (SAXS) experiments propose that water molecules penetrate into the interior of the micelle . A similar conclusion was reached from 13 C NMR experiments .…”

Section: Introductionmentioning

confidence: 68%

“…Disagreements within the field still exist as to the extent of hydration within the micellar core. While MD simulations do not show noticeable water penetration into the core, , experimental studies have found that the micelle interior is highly hydrated (up to 40%), even for carbon atoms far from the headgroup. , In experiments, for example, a solvent-sensitive property of detergents such as NMR shielding is measured in solutions with concentrations below the CMC (when there are no aggregates present) and above the CMC (i.e., when micelles are present) or in organic solvent and in water. Comparing data obtained from the system in two different conditions reveals the degree of hydration of the hydrocarbon tail in the micelle.…”

Section: Resultsmentioning

confidence: 99%

“…However, it is unclear to what extent the interior of a micelle is hydrated and how the packing efficiency of a micelle is related to hydration. 19,20 Gruen developed a model of detergent micelles based on statistical mean field calculations, in which the central region is almost completely dehydrated, but also acknowledged that atoms of the hydrophobic chain can be proximal to the hydrophilic shell of the micelle. 21 Hargreaves and co-workers came to a similar conclusion based on a combination of wide qrange neutron diffraction experiments and Monte Carlo-based simulations.…”

Section: ■ Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulations as a Tool for Accurate Determination of Surfactant Micelle Properties

et al. 2017

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Molecular dynamics (MD) simulations were used to characterize the equilibrium size, shape, hydration, and self-assembly of dodecylphosphocholine (DPC) and dodecyl-β-D-maltoside (DDM) micelles. We show that DPC molecules self-assemble to form micelles with sizes within the range reported in the experimental literature. The equilibrium shape of DPC and DDM micelles as well as associated micellar radii are in agreement with small-angle X-ray scattering (SAXS) experiments and theoretical packing parameters. In addition, we show that hydration of the micelle interior is limited; however, flexibility of the acyl chains leads to dynamic encounters with the solvated outer shell of the micelle, providing an explanation for long-standing differences in models of micelle hydration. Altogether, our results provide fundamental understanding of physical characteristics of micelles that can be utilized to study other types of detergents and proteomicelle complexes.

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Section: Introductionmentioning

confidence: 68%

Section: Resultsmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulations as a Tool for Accurate Determination of Surfactant Micelle Properties

et al. 2017

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“…For example, a recent interestingly designed set of simulations suggests that the degree of delocalization of the head groups at the micelle surface can significantly influence the distribution of solubilized molecules. 29 Another large-scale simulation, which formed micelles from a random distribution of surfactants, has Journal of the American Chemical Society Article DOI: 10.1021/jacs.5b06655 J. Am.…”

Section: ■ Summary and Discussionmentioning

confidence: 99%

Micelle Structure and Hydrophobic Hydration

2015

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Despite the ubiquity and utility of micelles self-assembled from aqueous surfactants, longstanding questions remain regarding their surface structure and interior hydration. Here we combine Raman spectroscopy with multivariate curve resolution (Raman-MCR) to probe the hydrophobic hydration of surfactants with various aliphatic chain lengths, and either anionic (carboxylate) or cationic (trimethylammonium) head groups, both below and above the critical micelle concentration. Our results reveal significant penetration of water into micelle interiors, well beyond the first few carbons adjacent to the headgroup. Moreover, the vibrational C-D frequency shifts of solubilized deuterated n-hexane confirm that it resides in a dry, oil-like environment (while the localization of solubilized benzene is sensitive to headgroup charge). Our findings imply that the hydrophobic core of a micelle is surrounded by a highly corrugated surface containing hydrated non-polar cavities whose depth increases with increasing surfactant chain length, thus bearing a greater resemblance to soluble proteins than previously recognized.

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“…Recently, the molecular dynamics (MD) simulations have become an effective method to study various micelles [11][12][13][14][15][16][17][18][19][20][21]. The important asset of MD method is its ability to simulate phenomena at the atomic level.…”

Section: Introductionmentioning

confidence: 99%

The effect of β-cyclodextrin on the Formation of Phospholipid Micelles: A Molecular Dynamics Simulation Study

Gorny

Gburski

2019

Acta Phys. Pol. A

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Using the molecular dynamics simulation method we studied the aqueous solution of β-cyclodextrin and 1,2-dimyristoyl-sn-glycero-3phosphocholine (DMPC) molecules. We observed that in water environment DMPC molecules form a "core" surrounded by β-cyclodextrins which stick to the surface of DMPC core. The developed β-cyclodextrin shell (corona) might facilitate the transport of DMPC cluster in bioenvironment. Moreover some smaller binary complexes, composed of only single pair of β-cyclodextrin and DMPC were detected. Our simulations showed that β-cyclodextrin do not influence the structure of lipid aggregates and should not negatively interfere the liposomal drug delivery systems.

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Effect of diffuseness of micelle boundary on the solute distribution upon solubilization

Cited by 5 publications

References 28 publications

Molecular Dynamics Simulations as a Tool for Accurate Determination of Surfactant Micelle Properties

Molecular Dynamics Simulations as a Tool for Accurate Determination of Surfactant Micelle Properties

Micelle Structure and Hydrophobic Hydration

The effect of β-cyclodextrin on the Formation of Phospholipid Micelles: A Molecular Dynamics Simulation Study

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