Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules.

ABSTRACT: We introduce a new approach to calculating small-angle X-ray scattering (SAXS) profiles from high-resolution atomic structures, which is realized in the open-source software AUSAXS. We employ an efficient implementation of the Debye equation, incorporating both accurate excluded volume models and a novel hydration shell model based on explicit dummy atoms. Two new excluded volume models are presented: (i) a simple, heterogeneous equivalent atom model, and (ii) a grid-based model. The two approaches reduce the risk of overfitting by either eliminating fitting parameters or introducing a safer volume scaling method. These models are compared with the traditional Gaussian sphere method, which is widely used in existing software. The comparisons reveal significant shortcomings in previo

SUBMITTER: Lytje K 

PROVIDER: S-EPMC12321023 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature