Lipid force distribution analysis

Abstract

Lipid Force Distributional Analysis: Unraveling Membrane Dynamics Cellular membranes, integral to diverse biological processes, consist of a complex interplay of lipids governing crucial molecular interactions. This study explores the intricate landscape of membrane dynamics, focusing on the heterogeneous lipid compositions found in subcellular organelles. The bacterial membrane, exemplified by Escherichia coli, and eukaryotic cell membranes, including the endoplasmic reticulum, Golgi, and mitochondria, serve as crucial models. The study introduces the Lipid-Force Distribution Analysis (L-FDA), a novel methodology building upon Force Distribution Analysis (FDA), originally designed for probing protein dynamics. L-FDA aims to unravel the relationship between the physico-chemical properties of lipids and their organization within membranes. The methodology involves pairwise vector forces calculation, segmentation of lipid types, and stress calculation for each segment. Employing Molecular Dynamics (MD) simulations with GROMACS, the research delves into physiologically relevant membranes, mirroring lipid compositions in eukaryotic cell organelles. The Charmm force field and TIP3P water model are utilized for a comprehensive exploration of membrane dynamics. The study underscores the pivotal role of membrane lipids in cellular machinery, emphasizing their impact on membrane trafficking, cell proliferation, and motility. As experimental techniques face challenges in providing detailed insights, computational simulations, especially L-FDA, emerge as powerful tools for unraveling membrane dynamics at near-atomistic resolution. This research contributes to the evolving landscape of membrane dynamics, providing a deeper understanding of the roles played by diverse lipid species within cellular membranes. The combination of computational precision and experimental insights marks a significant step toward deciphering lipid-specific characteristics in heterogeneous membranes.