Overview
Lipid membranes undergo sharp phase transitions that change thickness, order, and bending rigidity — properties that control how proteins insert and how vesicles deform. This project builds coarse-grained simulations that can be directly compared to Small-Angle Neutron and X-ray scattering (SANS/SAXS) data.
The goal is to connect simulation parameters to scattering observables so the model can be validated against experiment and used to predict structure at conditions that are hard to measure.
Methods
Simulations use a coarse-grained lipid model run across a temperature window spanning the transition. Order parameters and thickness are tracked, and synthetic scattering curves are computed for direct comparison to SANS/SAXS form factors.
01 — Model
Coarse-grained lipids, NPT, phase-spanning temperature series.
02 — Observables
Area per lipid, thickness, order parameter, scattering length density.
03 — SANS / SAXS
Computed form factors vs. experimental curves; fit and residual analysis.
04 — Workflow
Replicate runs, analysis scripts, and figure generation in versioned notebooks.
Images
Takeaway
Current work focuses on tightening the mapping between simulation order parameters and scattering features near the transition — where small parameter shifts cause large changes in the profile.