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Molecular dynamics simulation of a polysorbate 80 micelle in water

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Molecular dynamics simulation of a polysorbate 80 micelle in water. / Amani, Amir; York, Peter; de Waard, Hans et al.
In: Soft Matter, Vol. 7, No. 6, 2011, p. 2900-2908.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Amani, A, York, P, de Waard, H & Anwar, J 2011, 'Molecular dynamics simulation of a polysorbate 80 micelle in water', Soft Matter, vol. 7, no. 6, pp. 2900-2908. https://doi.org/10.1039/c0sm00965b

APA

Amani, A., York, P., de Waard, H., & Anwar, J. (2011). Molecular dynamics simulation of a polysorbate 80 micelle in water. Soft Matter, 7(6), 2900-2908. https://doi.org/10.1039/c0sm00965b

Vancouver

Amani A, York P, de Waard H, Anwar J. Molecular dynamics simulation of a polysorbate 80 micelle in water. Soft Matter. 2011;7(6):2900-2908. doi: 10.1039/c0sm00965b

Author

Amani, Amir ; York, Peter ; de Waard, Hans et al. / Molecular dynamics simulation of a polysorbate 80 micelle in water. In: Soft Matter. 2011 ; Vol. 7, No. 6. pp. 2900-2908.

Bibtex

@article{a1356449106a400db14e31bdf1aa1195,
title = "Molecular dynamics simulation of a polysorbate 80 micelle in water",
abstract = "The structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20) sorbitan monooleate; Tween 80 (R)) as well as a micelle comprising sixty molecules of polysorbate 80 in water have been investigated by molecular dynamics simulation. In its free state in water the polysorbate 80 molecule samples almost its entire conformational space. The micelle structure is compact and exhibits a prolate ellipsoid shape, with the surface being dominated by the polar terminal groups of the POE chains. The radius of gyration of the micelle was 26.2 angstrom. The physical radius, determined from both the radius of gyration and atomic density, was about 35 angstrom. The estimated diffusion constants for the free molecule (1.8 x 10(-6) cm(2) s(-1)) and the micelle (1.8 x 10(-7) cm(2) s(-1)) were found to be remarkably close to the respective experimental values. The lateral diffusion of the molecules on the micelle surface was estimated to be 1.7 x 10(-7) cm(2) s(-1), which confirms the highly dynamic nature of the micelle structure.",
keywords = "MONOOLEATE, REVERSE MICELLES, SODIUM DODECYL-SULFATE, OCTANOATE MICELLE, DRUG-DELIVERY SYSTEMS, MODEL, FORCE-FIELD, AQUEOUS-SOLUTION, MICELLIZATION, ANGLE NEUTRON-SCATTERING",
author = "Amir Amani and Peter York and {de Waard}, Hans and Jamshed Anwar",
year = "2011",
doi = "10.1039/c0sm00965b",
language = "English",
volume = "7",
pages = "2900--2908",
journal = "Soft Matter",
issn = "1744-6848",
publisher = "Royal Society of Chemistry",
number = "6",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of a polysorbate 80 micelle in water

AU - Amani, Amir

AU - York, Peter

AU - de Waard, Hans

AU - Anwar, Jamshed

PY - 2011

Y1 - 2011

N2 - The structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20) sorbitan monooleate; Tween 80 (R)) as well as a micelle comprising sixty molecules of polysorbate 80 in water have been investigated by molecular dynamics simulation. In its free state in water the polysorbate 80 molecule samples almost its entire conformational space. The micelle structure is compact and exhibits a prolate ellipsoid shape, with the surface being dominated by the polar terminal groups of the POE chains. The radius of gyration of the micelle was 26.2 angstrom. The physical radius, determined from both the radius of gyration and atomic density, was about 35 angstrom. The estimated diffusion constants for the free molecule (1.8 x 10(-6) cm(2) s(-1)) and the micelle (1.8 x 10(-7) cm(2) s(-1)) were found to be remarkably close to the respective experimental values. The lateral diffusion of the molecules on the micelle surface was estimated to be 1.7 x 10(-7) cm(2) s(-1), which confirms the highly dynamic nature of the micelle structure.

AB - The structure and dynamics of a single molecule of the nonionic surfactant polysorbate 80 (POE (20) sorbitan monooleate; Tween 80 (R)) as well as a micelle comprising sixty molecules of polysorbate 80 in water have been investigated by molecular dynamics simulation. In its free state in water the polysorbate 80 molecule samples almost its entire conformational space. The micelle structure is compact and exhibits a prolate ellipsoid shape, with the surface being dominated by the polar terminal groups of the POE chains. The radius of gyration of the micelle was 26.2 angstrom. The physical radius, determined from both the radius of gyration and atomic density, was about 35 angstrom. The estimated diffusion constants for the free molecule (1.8 x 10(-6) cm(2) s(-1)) and the micelle (1.8 x 10(-7) cm(2) s(-1)) were found to be remarkably close to the respective experimental values. The lateral diffusion of the molecules on the micelle surface was estimated to be 1.7 x 10(-7) cm(2) s(-1), which confirms the highly dynamic nature of the micelle structure.

KW - MONOOLEATE

KW - REVERSE MICELLES

KW - SODIUM DODECYL-SULFATE

KW - OCTANOATE MICELLE

KW - DRUG-DELIVERY SYSTEMS

KW - MODEL

KW - FORCE-FIELD

KW - AQUEOUS-SOLUTION

KW - MICELLIZATION

KW - ANGLE NEUTRON-SCATTERING

U2 - 10.1039/c0sm00965b

DO - 10.1039/c0sm00965b

M3 - Journal article

VL - 7

SP - 2900

EP - 2908

JO - Soft Matter

JF - Soft Matter

SN - 1744-6848

IS - 6

ER -