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• W2065763711 startingPage "79a" @default.
• W2065763711 abstract "Phosphatidylinositol 4,5-bisphosphate (PIP2) is a minor component of the inner plasma membrane that is capable of binding to hundreds of intracellular proteins. It carries a large negative charge, has a big lateral surface area, and can form clusters under certain ionic conditions in vitro. We have completed an analysis of the structure of PIP2 at the quantum level and the propensity for PIP2 to bind physiologically relevant divalent cations. We performed a geometry optimization at the Hartree-Fock 6-31G(d) level of theory in vacuum and with a polarized continuum dielectric to determine the conformation of the phospholipid headgroup in the presence of water and its partial charge distribution. The angle between the headgroup and acyl chains is approximately 89 degrees, indicating that the inositol ring may lie flat along the surface of the inner plasma membrane. Next, we employed hybrid quantum mechanics/molecular mechanics (QM/MM) simulations to investigate the protonation state of PIP2 and its interactions with divalent cations such as magnesium or calcium. We test the hypothesis that binding of magnesium to PIP2 is mediated by a water molecule that is absent when calcium binds. We observe that binding of calcium is able to deprotonate PIP2 at one phosphate group, which causes the molecule to decrease in size, and this does not occur when magnesium binds. These results may explain the ability of calcium to induce the formation of PIP2 clusters and phase separation from other phospholipids." @default.
• W2065763711 created "2016-06-24" @default.
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• W2065763711 date "2013-01-01" @default.
• W2065763711 modified "2023-09-28" @default.
• W2065763711 title "Quantum and All-Atom Molecular Dynamics Simulations of Protonation and Divalent Ion Binding to Phosphatidylinositol 4,5-Bisphosphate (PIP2)" @default.
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• W2065763711 doi "https://doi.org/10.1016/j.bpj.2012.11.474" @default.
• W2065763711 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3930568" @default.
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• W2065763711 hasPublicationYear "2013" @default.
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