以分子動態模擬法研究陽離子-負電磷脂質雙層的配位網絡結構：延伸應用於膜融合機制

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以分子動態模擬法研究陽離子-負電磷脂質雙層的配位網絡結構：延伸應用於膜融合機制

Cation-Phospholipid Clustering in Anionic Phospholipid Bilayers: Highlight the Stalk Formation in Membrane Fusion

賴維祥 , Masters　　Advisor：蔡惠旭　　

英文

膜融合；分子動態模擬；配位網絡結構；脂雙層； Cation-Phospholipid Cluster ； Lipid Bilayers ； Molecular Dynamic Simulation ； Membrane Fusion

Abstract │ Reference (65) │ Altmetrics

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Membranes play key roles in many biological processes, which are affected by cations and lipid compositions. Aimed to systematically understand how the membrane properties are affected by cations and lipid compositions, all-atom long time-scale molecular dynamics simulations were performed for phospholipid bilayers containing three different proportions of negatively charged lipids in the presence of Na+, Mg2+ and Ca2+. Simulations show that cations prefer to bind with the phosphate groups of lipids and the cation-lipid binding affinities depend on cations and lipid compositions. Particularly, the Ca2+ has strong binding affinity with lipids. Binding of cations to lipids leads the lipid bilayers to be smaller in its lateral area, thicker, more ordered and slower rotation of lipid head groups. Cations form complexes with lipids and these complexes further assemble to form various multiple-cation-centered clusters in the presence of anionic lipids, in particular, the Ca2+. Formation of cation-lipid complexes as well as clusters dehydrate and neutralize the anionic lipids, creating an energy favorable environment for membrane aggregation. We propose the formation of Ca2+-phospholipid clusters across apposed lipid bilayers are a kinetically and thermodynamically favorable pathway for the stalk state formation in membrane fusion.

Reference ( 65 ) 〈TOP〉

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5. Kasson, P. M., and V. S. Pande. 2007. Control of membrane fusion mechanism by lipid composition: predictions from ensemble molecular dynamics. PLoS Comput. Biol. 3:2228-2238.
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6. Haque, M. E., T. J. McIntosh, and B. R. Lentz. 2001. Influence of lipid composition on physical properties and PEG-mediated fusion of curved and uncurved model membrane vesicles: "nature''s own" fusogenic lipid bilayer. Biochemistry. 40:4340-4348.
連結：
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