A combined molecular/continuum-modeling approach to predict the small-angle neutron scattering of curved membranes. (November 2020)

• Record Type: Journal Article
• Authors: Dorrell, Mitchell W.; Beaven, Andrew H.; Sodt, Alexander J.
• Is Part Of: Chemistry and physics of lipids. Volume 233(2020)
• Publication Date: 2020-11
• Subjects: Neutron scattering -- Vesicles -- Curvature -- Modulated phases; Lipids -- Periodicals; Lipids -- Periodicals; Lipides -- Périodiques; Lipids; Periodicals; Electronic journals; 547.77
• DOI: 10.1016/j.chemphyslip.2020.104983
• Languages: English
• ISSNs: 0009-3084

Abstract

Highlights: The small angle scattering from continuum modeled vesicles can be simulated including a mechanical model of how leaflets deform. The methodology allows modeling of highly curved membranes that are hypothesized to be an important part of complex lateral phase separation in membranes. The modeled small vesicles have leaflets that deform in unexpected ways. Abstract: This paper develops a framework to compute the small-angle neutron scattering (SANS) from highly curved, dynamically fluctuating, and potentially inhomogeneous membranes. This method is needed to compute the scattering from nanometer-scale membrane domains that couple to curvature, as predicted by molecular modeling. The detailed neutron scattering length density of a small planar bilayer patch is readily available via molecular dynamics simulation. A mathematical, mechanical transformation of the planar scattering length density is developed to predict the scattering from curved bilayers. By simulating a fluctuating, curved, surface-continuum model, long time- and length-scales can be reached while, with the aid of the planar-to-curved transformation, the molecular features of the scattering length density can be retained. A test case for the method is developed by constructing a coarse-grained lipid vesicle following a protocol designed to relieve both the osmotic stress inside the vesicle and the lipid-number stress between the leaflets. A question was whether the hybrid model would be able to replicate the scattering from the highly deformed inner and outer leaflets of the small vesicle. Matching the scattering of the full (molecular vesicle) and hybrid (continuum vesicle) models indicated that the inner and outer leaflets of the full vesicle were expanded laterally, consistent with previous simulations of the Martini forcefield that showed thinning in small vesicles. The vesicle structure is inconsistent with a zero-tension leaflet deformed by a single set of elastic parameters, and the results show that this is evident in the scattering. The method can be applied to translate observations of any molecular model's neutron scattering length densities from small patches to large length and timescales.