Structural knowledge at the atomic level is essential for a complete understanding of biological function. Current approaches to determine molecular structure typically involve high-resolution methods, including X-ray crystallography and cryoEM. However, these methods have their limitations (solid state, low temperature etc). Small angle X-ray scattering (SAXS), on the other hand, provides structural information in the solution phase at room temperature, but is limited in terms of resolution.

Working in collaboration with the Diamond Light Source (DLS), I aim to develop theoretical methods and software to combine atomistic molecular simulations with SAXS data in a semi-automated process, extending the structural information from SAXS experiments to higher resolutions. The culmination of this project will see a software suite for SAXS-MD integration implemented at the Diamond SAXS beamline, B21. The potential implications to understanding biological function through the combination of these approaches are huge.