AI Article Synopsis
- The study combines molecular dynamics simulations with experimental techniques like SANS and SAXS to analyze the structure of POPG bilayers, a type of lipid found in bacterial membranes.
- The research develops a one-dimensional scattering density profile model to compare experimental data and refine it, which helps determine the area per lipid.
- The final findings reveal that POPG has a molecular area of 66.0 ± 1.3 Ų, a bilayer thickness of 36.7 ± 0.7 Å, and a hydrocarbon region thickness of 27.9 ± 0.6 Å, based on a simulated lipid volume of 1203 ų.
Article Abstract
We combine molecular dynamics (MD) simulations and experiment, both small-angle neutron (SANS) and small-angle X-ray scattering (SAXS), to determine the precise structure of bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol (POPG), a lipid commonly encountered in bacterial membranes. Experiment and simulation are used to develop a one-dimensional scattering density profile (SDP) model suitable for the analysis of experimental data. The joint refinement of such data (i.e., SANS and SAXS) results in the area per lipid that is then used in the fixed-area simulations. In the final step, the direct comparison of simulated-to-experimental data gives rise to the detailed structure of POPG bilayers. From these studies we conclude that POPG's molecular area is 66.0 ± 1.3 Å(2), its overall bilayer thickness is 36.7 ± 0.7 Å, and its hydrocarbon region thickness is 27.9 ± 0.6 Å, assuming a simulated value of 1203 Å(3) for the total lipid volume.
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| http://dx.doi.org/10.1021/jp208920h | DOI Listing |
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