2004
DOI: 10.1529/biophysj.104.041939
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Sphingomyelin-Cholesterol Domains in Phospholipid Membranes: Atomistic Simulation

Abstract: We have carried out an atomic-level molecular dynamics simulation of a system of nanoscopic size containing a domain of 18:0 sphingomyelin and cholesterol embedded in a fully hydrated dioleylposphatidylcholine (DOPC) bilayer. To analyze the interaction between the domain and the surrounding phospholipid, we calculate order parameters and area per molecule as a function of molecule type and proximity to the domain. We propose an algorithm based on Voronoi tessellation for the calculation of the area per molecul… Show more

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Cited by 167 publications
(196 citation statements)
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“…The most populated area per POPA is similar to that for POPC, presumably because of the structure similarity in their hydrocarbon chains. The area per CHOL for the system equilibrated for 50 ns is 30 Å 2 , which is close to the previously reported values of area per CHOL in the DOPC/SM/CHOL ternary mixture using the same Voronoi method 33,36 .…”
Section: Average Area Per Moleculesupporting
confidence: 88%
See 1 more Smart Citation
“…The most populated area per POPA is similar to that for POPC, presumably because of the structure similarity in their hydrocarbon chains. The area per CHOL for the system equilibrated for 50 ns is 30 Å 2 , which is close to the previously reported values of area per CHOL in the DOPC/SM/CHOL ternary mixture using the same Voronoi method 33,36 .…”
Section: Average Area Per Moleculesupporting
confidence: 88%
“…5 with experimental data due to their unavailability, but the most populated area per POPC in the histogram for the system of 50-ns simulations seems smaller than experimental value of 68.3±1.5 Å 2 obtained for a pure POPC preparation 40 . Smaller area per POPC molecule was also found in previous MD simulations for pure POPC and POPC mixture with CHOL 33,41 . The most populated area per POPA is similar to that for POPC, presumably because of the structure similarity in their hydrocarbon chains.…”
Section: Average Area Per Moleculesupporting
confidence: 81%
“…In performing this umbrella function, the side chains of the phospholipids need to become more ordered to allow closer packing and crowding of the lipid head groups. A third and particularly interesting possibility is shown by computational modelling of the molecular interactions in a ternary mixture of cholesterol, 1,2-dioleoylphosphatidylcholine (DOPC) and sphingomyelin [53][54] . As the simulations evolve, cholesterol preferentially localizes at the interface between sphingomyelin-enriched and DOPC-enriched regions, with the saturated sphingomyelin acyl chains packing against the smooth α-face of cholesterol, and the disordered acyl chains of DOPC packing more easily against the opposite β-face, which is rougher because of protruding methyl groups 53 .…”
Section: Box 1 How Does Cholesterol Drive Domain Formation In Membranes?mentioning
confidence: 99%
“…Their partitioning into L o phase is favored by the fact that sphingolipids can create a complex network of hydrogen bonds due to the presence of the amide nitrogen, the carbonyl oxygen, and the hydroxyl group positioned in proximity to the water/lipid interface of the bilayer (118). Moreover, the hydrogen bond network between lipids stabilizes a more rigid phase in the bilayer and increases order (119,120). Plant GIPC long chain base profiles are dominated by t18:0 and t18:1 species in widely varying proportions (t representing trihydroxylated, called phytosphingosine; 0 or 1 for no or one insaturation; for a review, see Ref.…”
Section: Free and Conjugated Phytosterols Exhibit Various Abilities Tmentioning
confidence: 99%