Tracing Molecular Conformations by X-ray Solution Scattering

Abstract: In the present work the refinement of X-ray data have been used to solve different scientific problems, namely drug localization in the liposome wall, reaction kinetics of the small molecule upon excitation and resolving an ensemble of protein structures at different temperatures. The common approach included collection of X-ray scattering patterns, modelling of the system of interest in atomic level and fitting computed results to experimental data. Employed fitting algorithms varied depends on the application ranging from inverse matrix calculations to the genetic algorithm for complex tasks. Observed results broaden our understanding of investigated systems on molecular level and also lead to development faster, more effective ways to sample atomic structures by X-ray diffusion scattering.