The influence of lipid composition on mechano-structural properties of cellular membranes: studies through Molecular Dynamics

Abstract

Lipid membranes are ubiquitous biochemical structures, crucial for the correct functioning of cells. As their name implies, lipids are a major constituent, of which several thousand types exist in nature. This gives rise to a wide variety of membranes, and this inherent variability can be exploited to design specific and targetted therapies. Therefore, a detailed understanding of the behaviour of these cellular structures at the molecular level is of paramount importance. In this Thesis, we leverage the power of computational techniques, particularly of Molecular Dynamics, to study technical aspects such as the impact of simulation parameters on their outcome; as well as inherent phenomena to the membranes like their structural self-organisation and their responses to mechanical stimuli derived from ultrasounds.