Molecular simulations of membrane binding and transport mechanisms with application to realistic vasculatures

Student thesis: Doctoral ThesisDoctor of Philosophy


The delivery of drugs into their target cells requires transport of molecules through vessels, tissues, and ultimately across biological membranes. The overall goal of this thesis is to develop computational methods and tools to describe, using physical models, the delivery of drugs from injection/absorption to their target tissue and location in cells. This goal is achieved through multiscale simulation and molecular modelling. Small-molecule drug permeability simulations were invoked to discern transbilayer transport propensities. Binding and other interactions of peptides as next-generation therapeutics with biological membranes were simulated and compared to atomic force microscopy (AFM) experiments. Vascular networks with microvessel resolution were acquired by fluorescence confocal microscopy and reconstructed into a network of 3D cylindrical primitives suitable for particle-based simulation. Furthermore, this thesis elucidates a published computational method that can monitor the delivery of drug particles through complex cylindrical and tissue networks. These varied computational components culminate as a framework for developing spatiotemporal simulations of drug delivery within realistic vascular networks derived from imagery.

Date of Award1 Feb 2022
Original languageEnglish
Awarding Institution
  • King's College London
SupervisorMartin Ulmschneider (Supervisor), Rivka Isaacson (Supervisor) & Edina Rosta (Supervisor)

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