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Introduction

Dr Chris Lorenz will present Molecular dynamics simulations of drug-delivery vehicles. Nanomedicine has continuously been in the spotlight according to the immense popularity of nanoscience and nanotechnology. Engineered nanomaterials have been specifically designed for various applications, including drug delivery, biomedical imaging, bio-sensing, diagnostics and therapy. Both polymer and lipid-based nanoparticles have received intensive attention in the area of drug delivery systems because the hydrophobic drug molecules can be encapsulated in these self-assembled nanoparticles. In order to optimise the design of these drug-delivery vehicles, knowledge of the interactions that govern their self-assembly and the encapsulation of small molecules. Molecular dynamics simulations are frequently used as a tool to gain insight into the molecular scale interactions that govern the behaviour of materials of all types. In this talk, I will present the recent work done in my group in which we have used molecular dynamics simulations to investigate lipid-based and polymeric nanoparticles. In both cases, I will demonstrate how we have used novel methods in which we apply machine learning and graph theory to provide a detailed description of the internal structure of the nanoparticles as well as their interfacial properties. Additionally, I will demonstrate how we have used our simulations alongside complimentary scattering experimental methods to provide as detailed a multiscale picture of these systems as possible.

Useful links

Speakers

• Chris Lorenz Kings College London, United Kingdom

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Venue

United Kingdom

Committee

• Statistical Mechanics and Thermodynamics Group United Kingdom

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Contact information

Fernando Bresme
Contact us by email

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