Computational Reverse Engineering Analysis for Scattering Experiments (CREASE) on Vesicles Assembled from Amphiphilic Macromolecular Solutions
Ziyu Ye, Zijie Wu, Arthi Jayaraman
Abstract
generated from vesicles with dispersity in all relevant dimensions, resembling real experiments. After successful validation of CREASE, we compare the CREASE-determined dimensions against those obtained from the traditional approach of fitting the scattering intensity profile to relevant analytical model in SASVIEW package. We show that CREASE performs better than or as well as the core-multishell analytical model's fitting in SASVIEW in determining vesicle dimensions with dispersity. We also show that CREASE provides structural information beyond those possible from traditional scattering analysis using the core-multishell model, such as the distribution of solvophilic monomers between the vesicle wall's inner and outer layers in the vesicle wall and the chain-level packing within each vesicle layer.