Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation

Abstract

Membrane curvature is critical in cellular activity and can be driven by a variety of factors, including protein interactions. In this study, molecular dynamics simulations were used to investigate how protein interactions with the upper and lower parts interacting differently affect membrane curvature. Specifically, we analyzed two situations where the top half of the protein exhibits repulsion, the bottom half exhibits attraction, and the proteins have opposite patterns of interaction. The results show that when the upper part of the protein repels each other and the lower part attracts each other, the lipid membrane bulges upward towards the protein layer. Conversely, when the top half attracts and the bottom half repels, the membrane bends downward, but a strong enough interaction is needed. These findings highlight the sensitivity of membrane morphology to specific protein interaction patterns, provide insights into the mechanisms of cellular processes such as vesicle formation and membrane invagination, and provide implications for biological understanding and biotechnology applications, including the design of biomimetic systems. Next, further studies are needed to explore the effects of different protein densities, lipid composition, and external stimuli to fully elucidate the fundamentals of membrane-protein dynamics.