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Molecular dynamics simulation of diffusion of nanoparticles in mucus

Molecular dynamics simulation of diffusion of nanoparticles in mucus Abstract The rapid diffusion of nanoparticles (NPs) through mucus layer is critical for efficient transportation of NPs-loaded drug delivery system. To understand how the physical and surface properties of NPs affect their diffusion in mucus, we have developed a coarse-grained molecular dynamics model to study the diffusion of NPs in modeled mucus layer. Both steric obstruction and hydrodynamic interaction are included in the model capable of capturing the key characteristics of NPs’ diffusion in mucus. The results show that both particle size and surface properties significantly affect the diffusivities of NPs in mucus. Furthermore, we find rodlike NPs can gain a higher diffusivity than spherical NPs with the same hydrodynamic diameter. In addition, the disturbed environment can enhance the diffusivity of NPs. Our findings can be utilized to design mucus penetrating NPs for targeted drug delivery system. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Mechanica Solida Sinica Springer Journals

Molecular dynamics simulation of diffusion of nanoparticles in mucus

Wang, Jiuling; Shi, Xinghua
Acta Mechanica Solida Sinica , Volume 30 (3): 7 – Jun 1, 2017
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Publisher
Springer Journals
Copyright
2017 The Chinese Society of Theoretical and Applied Mechanics and Technology
ISSN
0894-9166
eISSN
1860-2134
DOI
10.1016/j.camss.2017.03.012
Publisher site
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Abstract

Abstract The rapid diffusion of nanoparticles (NPs) through mucus layer is critical for efficient transportation of NPs-loaded drug delivery system. To understand how the physical and surface properties of NPs affect their diffusion in mucus, we have developed a coarse-grained molecular dynamics model to study the diffusion of NPs in modeled mucus layer. Both steric obstruction and hydrodynamic interaction are included in the model capable of capturing the key characteristics of NPs’ diffusion in mucus. The results show that both particle size and surface properties significantly affect the diffusivities of NPs in mucus. Furthermore, we find rodlike NPs can gain a higher diffusivity than spherical NPs with the same hydrodynamic diameter. In addition, the disturbed environment can enhance the diffusivity of NPs. Our findings can be utilized to design mucus penetrating NPs for targeted drug delivery system.

Journal

Acta Mechanica Solida Sinica – Springer Journals

Published: Jun 1, 2017

Keywords: theoretical and applied mechanics; surfaces and interfaces, thin films; classical mechanics

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