Abstract
Endothelial glycocalyx (EG) is a forest-like structure, covering the lumen side of blood vessel walls. EG is exposed to the mechanical forces of blood flow, mainly shear, and closely associated with vascular regulation, health, diseases, and therapies. One hallmark function of the EG is mechanotransduction, which means the EG senses the mechanical signals from the blood flow and then transmits the signals into the cells. Using numerical modelling methods or in silico experiments to investigate EG-related topics has gained increasing momentum in recent years, thanks to tremendous progress in supercomputing. Numerical modelling and simulation allows certain very specific or even extreme conditions to be fulfilled, which provides new insights and complements experimental observations. This mini review examines the application of numerical methods in EG-related studies, focusing on how computer simulation contributes to the understanding of EG as a mechanotransducer. The numerical methods covered in this review include macroscopic (i.e., continuum-based), mesoscopic [e.g., lattice Boltzmann method (LBM) and dissipative particle dynamics (DPD)] and microscopic [e.g., molecular dynamics (MD) and Monte Carlo (MC) methods]. Accounting for the emerging trends in artificial intelligence and the advent of exascale computing, the future of numerical simulation for EG-related problems is also contemplated.
Highlights
The inner surface of blood vessel walls is covered by a layer of dendritic structures termed endothelial glycocalyx (EG)
Macroscopic simulations deal with problems at cell- or tissue-scales, like endothelial cell deformation, force distribution on glycocalyx ultrastructures and flow shear stress over the Endothelial glycocalyx (EG) layer (Tarbell and Shi, 2013; Dabagh et al, 2014)
molecular dynamics (MD) has been increasingly employed in studying dynamics of EG and surrounding molecules, thanks to its unique ability to gain atomic level insight
Summary
The inner surface of blood vessel walls is covered by a layer of dendritic structures termed endothelial glycocalyx (EG). The EG is exposed to the blood flow and is the first barrier in direct contact with blood Such a unique location allows EG to coordinate microvascular mass transport (Kang et al, 2021), regulate cell adhesion (Robert et al, 2006) and participate in mechanotransduction (Tarbell and Pahakis, 2006). Complementary to wet-lab experimental methods, in silico experiments, named numerical simulations or computational modelling, approach the problems of EG mechanotransduction from a different angle. Breakthroughs in crystallographic structure determination lend numerical simulations the possibility to offer accurate results with a resolution at the atomic/molecular level. The aim of this mini review is to critically summarise recent developments in numerical methods and their applications in the study of the EG mechanotransduction, demonstrating knowledge generation through in silico experiments. The future of numerical studies in EG functionality is considered, accounting for trends in artificial intelligence, big data and the advent of exascale computing
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