Lipid rafts have been proposed to play a major role in protein functionality in cellular membranes, yet the underlying physical mechanisms are not properly understood. Here, we propose a project focusing on atomistic level understanding of a number of fundamentally important issues related to raft formation. We employ atomistic molecular dynamics simulations to a variety of bi-layer systems that have been suggested to play a key role in lipid rafts. Specifically, we aim to resolve structural as well as dynamical differences between glycolipid-cholesterol, phosphatidylcholine-cholesterol and sphingomyelin-cholesterol membrane systems.
Hydrogen bond networks between lipid head-groups, hydration, water -mediated interactions of head-groups, and van der Waals intera ctions between hydrocarbon chains are of special interest. Correlation between these interactions and the bilayer structure and dynamics will be elucidated. Overall, results obtained in this project allow us to better understand the atomic level mechanisms of raft formation and, consequently, protein function.
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