BCL::SAS - Small Angle X-ray / Neutron Scattering Profiles to Assist Protein Structure Prediction

The objective of my dissertation is to use small angle X-ray (SAXS) and Neutron scattering experimental data in conjunction with in silico structure prediction methods to produce protein models in agreement with the experimental restraints. To achieve this, I developed an algorithm, BCL::SAS to generate a replica of what an experimental SAS profile would look like from a rigid protein model. This algorithm can operate on complete protein models and models comprised of the backbone atoms of secondary structure elements (SSEs). This provides a method to compare models produced by BCL::Fold with experimental SAXS / SANS profiles.;Significance I wrote a review article on how other groups have tackled the problem of SAXS profile reconstruction. This review article was praised as one of the best reviews on SAXS profile reconstruction by John Tainer and Robert Rambo. The reason this article was significant was because it was the first review in the field to explore multiple methods of SAXS profile construction and provide a history and rationale behind the methods. It succinctly explained the necessary theory and limitations of the proposed methods. This chapter is a reproduction of Reconstruction of SAXS Profiles written in 2013.[4].;Innovation At the time of this writing, no other methods in the world were using the Debye method with GPU acceleration to reconstruction SAXS profiles from protein models.