Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation.

Allsopp R, Pavlova A, Cline T, Salyapongse AM, Gillilan RE, Di YP, Deslouches B, Klauda JB, Gumbart JC, Tristram-Nagle S, J Phys Chem B (2022) Europe PMC

SASDNW4 – Gram-negative bacteria lipid membrane mimic deposited onto silicon wafer (oriented sample anisotropic scattering)

1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1)
Temperature 37.0
log I(s)
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1) small angle scattering data  s, nm-1
s2I(s)
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1) Kratky plot 0 s

Data validation


Fits and models


log I(s)
 s, nm-1
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1) OTHER [STATIC IMAGE] model
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1) OTHER model

Anisotropic synchrotron SAXS data from a Gram-negative bacteria lipid membrane mimic deposited onto silicon wafer fully hydrated with water, pH 7 were collected on the ID7A1 BioSAXS/HP-Bio beam line at the Cornell High Energy Synchrotron Source (CHESS) storage ring (Ithaca, NY, USA) using a Eiger 4M detector at a sample-detector distance of 0.4 m and at a wavelength of λ = 0.118 nm (I(s) vs s, where s = 4πsinθ/λ, and 2θ is the scattering angle). Sample concentrations ranging between 25 and 50 mg/ml were measured at 37°C. Two successive 30 second frames were collected and the 2D data analysed along the principle s-z axis.

The sample is 4 mg of Gram-negative inner membrane mimic oriented onto a silicon wafer, hydrated fully through the vapor. The area/lipid for the Gram-negative control is 0.7 +/- 0.01 sq. nm with an applied surface tension during the MD simulation of 9 dyne/cm. The lipid is deposited using the rock and roll procedure where the lipid (and peptide if present) is solubilized in two organic solvents - one to dissolve the lipid and the other to spread the lipid solution onto the silicon wafer. All of the organic solvent is removed under vacuum for at least two hours, after the lipid is initially dry. The sample is trimmed to a thin strip (5 mm wide) in the center of the silicon wafer. The width of the wafer is 1.5 cm and its length is 3 cm. It is 1 mm thick. The sample is fully hydrated in a thick-walled hydration chamber. The sample is rotated in the x-ray beam during the data acquisition. For more detail regarding this kind of sample please see: Kučerka, N., Liu, Y. F., Chu, N. J., Petrache, H. I., Tristram-Nagle, S. & Nagle, J. F. (2005). Structure of fully hydrated fluid phase DMPC and DLPC lipid bilayers using X-ray scattering from oriented multilamellar arrays and from unilamellar vesicles. Biophys J 88, 2626-2637. The data analysis uses liquid-crystal theory to obtain the bending modulus and the compressibility modulus. These are needed to obtain the structure factor. The form factor is then obtained as described in: Lyatskaya, Y., Liu, Y., Tristram-Nagle, S., Katsaras, J. & Nagle, J. F. (2001). Method for obtaining structure and interactions from oriented lipid bilayers. Phys Rev E Stat Nonlin Soft Matter Phys 63, 011907. The gram-negative mixture consists of a 7:2:1 molar ratio of: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine (POPE), 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt (POPG), 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (Cardiolipin 18:1).

Tags: softmatter
1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(10-rac-glycerol) sodium salt, 10,30-bis-[1,2-dioleoyl-sn-glycero-3-phospho]-sn-glycerol (7:2:1)
Mol. type   Lipid
Olig. state   Monomers
Chemical formula