Molecular dynamics simulation of membrane systems in the context of traumatic brain injury

Abstract

Traumatic brain injury (TBI), caused by physical insults to the head, involves complex pathophysiological processes that damage the brain at multiple length scales. Unlike macroscale brain tissue damages, nanoscale cellular impairments, including neuron membrane integrity loss and mechanoporation, are elusive in experiments and necessitate the implementation of in silico atomic-level approaches, such as molecular dynamics (MD) simulations. MD studies have rapidly developed over the past decades, significantly enhancing our understanding in membrane dynamics and biomechanically plausible damage mechanisms induced by TBI. Hence, in this article, we will give an overview of recent MD membrane system models in the context of TBI and discuss the ongoing advancements as well as challenges in this research area.