FROM SMALL-ANGLE SCATTERING TO ELASTIC MODULI: NEW FUNCTIONALITIES IN THE SUAVE SOFTWARE

Molecular simulations now provide structural and statistical detail that demands analysis tools  of matching precision, particularly for heterogeneous and curved molecular interfaces. SuAVE  (Surface Assessment via Grid Evaluation) addresses this need by reconstructing continuous  surfaces from simulation data through grid-based interpolation, enabling geometrical and  physicochemical properties to be evaluated with respect to local surface position and curvature. Two recent implementations extend the framework beyond structural characterization.  SuAVE-Scatter computes SAXS/SANS profiles either directly from atomic coordinates via a  Debye formulation or, for interfacial systems, from one-dimensional scattering-density profiles  transformed along local surface normals, preserving the contributions of membrane curvature  and undulations. A complementary implementation estimates area compressibility and bending  moduli from fluctuations of the reconstructed surface through direct surface-area integration.  These developments connect SuAVE's interfacial reconstruction to experimentally accessible  scattering observables and membrane elastic properties derived from molecular simulations.