A FRAMEWORK TO OPTIMIZE PROTEIN STRUCTURE FROM SOLUTION SCATTERING USING ADMM AND AN ELASTIC SUBDOMAIN NETWORK

摘要

Small Angle X-Ray Scattering (SAXS) has become a widely used tool to study protein structure. However, determining protein configurations from SAXS measurements is a very ill-posed challenge and constrained optimization frameworks are needed to solve this inverse problem. In this work we propose an elastic subdomain based approach with explicit water dummy residues built in a modular ADMM optimization framework. Results show comparable accuracy to similar methods with a restricted choice of parameters while its modularity holds potential for incorporating additional prior information.