Comprehensive Study of the Liquid Expanded–Liquid Condensed Phase Transition in 1,2-Dimyristoyl-sn-glycero-3-phospho-L-serine Monolayers: Surface Pressure, Volta Potential, X-ray Reflectivity, and Molecular Dynamics Modelingстатья
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Аннотация:An integrated approach is applied to reveal fine changes in the surface-normal structure of 1,2-dimyristoyl-sn-glycero-3-phospho-l-serine (DMPS) monolayers at the air–lipid–water interface occurring in a liquid expanded (LE)–liquid condensed (LC) transition. The combination of the Langmuir monolayer technique, X-ray reflectometry, and molecular dynamics (MD) modeling provides new insight into the molecular nature of electrostatic phenomena in different stages of lipid compression. A homemade setup with a laboratory X-ray source (λ = 1.54 Å) offers a nondestructive way to reveal the structural difference between the LE and LC phases of the lipid. The electron density profile in the direction normal to the interface is recovered from the X-ray reflectivity data with the use of both model-independent and model-based approaches. MD simulations of the DMPS monolayer are performed for several areas per lipid using the all-atom force field. Using the conventional theory of capillary waves, a comparison is made b...