Identification of Domain Phases in Selected Lipid Membrane Compositions

Lipid microdomains are specialized structures that play crucial roles in various physiological and pathological processes, such as modulating immune responses, facilitating pathogen entry, and forming signaling platforms. In this study, we explored the dynamics and organization of lipid membranes using a combination of molecular dynamics simulations and a suite of machine learning (ML) techniques. Using ML algorithms, we accurately classified membrane regions into liquid order, liquid-disordered, or interfacial states, demonstrating the potential of computational methods to predict complex biological organizations. Our investigation was mainly focused on two lipid systems: POPC/PSM/CHOL, and DPPC/DLIPC/CHOL. The study underscores the dynamic interaction between ordered and disordered phases within cellular membranes, with a pivotal role of cholesterol in inducing domain formation.