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• W2027876073 abstract "Phosphoinositides like phosphatidylinositol 4,5-bisphosphate (PIP(2)) are negatively charged lipids that play a pivotal role in membrane trafficking, signal transduction, and protein anchoring. We have designed a force field for the PIP(2) headgroup using quantum mechanical methods and characterized its properties inside a lipid bilayer using molecular dynamics simulations. Macroscopic properties such as area/headgroup, density profiles, and lipid order parameters calculated from these simulations agree well with the experimental values. However, microscopically, the PIP(2) introduces a local perturbation of the lipid bilayer. The average PIP(2) headgroup orientation of 45 degrees relative to the bilayer normal induces a unique, distance-dependent organization of the lipids that surround PIP(2). The headgroups of these lipids preferentially orient closer to the bilayer normal. This perturbation creates a PIP(2) lipid microdomain with the neighboring lipids. We propose that the PIP(2) lipid microdomain enables the PIP(2) to function as a membrane-bound anchoring molecule." @default.
• W2027876073 created "2016-06-24" @default.
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• W2027876073 date "2010-01-01" @default.
• W2027876073 modified "2023-10-14" @default.
• W2027876073 title "A Molecular Dynamics Investigation of Lipid Bilayer Perturbation by PIP2" @default.
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• W2027876073 doi "https://doi.org/10.1016/j.bpj.2009.09.063" @default.
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