Computational Chemical and Structural Biology
Protein Structure Prediction using SAXS Data
BCL::Fold is a de novo protein structure prediction algorithm. Incorporation of experimental restraints into the algorithm has been successful for cyro-EM and EPR data. We will incorporate Small Angle X-ray Scattering (SAXS) data into the protein prediction algorithm as a scoring constraint and determine if the inclusion of SAXS restraints generates more native-like models.
SAXS is a technique that can be used to create a low resolution representation of protein structure in solution. A protein sample is irradiated by x-rays at a given wavelength. Some X-rays collide with the sample and scatter, while other x-rays pass through the sample undeterred. The scattered x-rays are recorded on a detector and corresponding momentum transfer (q) values are calculated. The intensity I(q) of the signal is calculated as a function of the q value. The value q can be plotted against I(q) to create a scattering curve profile for a given protein.