The Department of Chemistry & Biochemistry Presents:
Dr. Emre Brookes
Department of Chemistry & Biochemistry
University of Montana
Advancements in the analysis of small-angle scattering experiments, hydrodynamic computations and putting your software on the web
November 15, 2018
All are welcome to attend
Biological small angle X-ray scattering (SAXS) is a powerful technique providing insight into the solution structure of biological macromolecules. One important caveat – to maximize information content of experimental results, the solute under study must be monodisperse. This is generally practically difficult to truly achieve in a standard SAXS setup, therefore beamlines have begun coupling size exclusion chromatography (SEC) inline with SAXS measurement. The US-SOMO software suite has developed powerful tools for the deconvolution of SEC-SAXS data into their monodisperse equivalents, a novel method for correct of capillary fouling in such data, and created novel methods for viewing the similarity of SEC-SAXS profiles.
US-SOMO has, for years, enabled hydrodynamic computations from atomic structures and bead models for validation of putative structures against experimental data. A novel combination of modeling and computation has resulted in US-SOMO producing the best computed hydrodynamic value accuracy in comparison with experimental data.
An NSF funded international grant included aims to deploy several diverse SAS applications to the web and to run jobs on high-performance computing and cluster resources. Rather than hand coding, and after finding no satisfactory existing tool, we developed a tool to automate this work in a most general way. The result was GenApp, a generalized application generation framework intended for rapid deployment of scientific codes, simultaneously generating web-portals and standalone GUI applications. Among the many unique features of GenApp are the minimal technical expertise requirements for the researcher with code to deploy and an open and easily extensible design ensuring sustainability of generated applications. Several science gateways are in production with hundreds of users, thousands of jobs, and over 50 known publications generated by their users.