SI2-CHE: CCP-SAS - Collaborative Computing consortium for advanced analyses of structural data in chemical biology and soft condensed matter

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An international team consisting of Paul Butler (University of Tennessee, Knoxville and NIST), Jianhan Chen (Kansas State University), Emre Brooks (University of Texas Health Science Center, San Antonio) and their UK collaborators led by Stephen J. Perkins (University College, London) are supported through the SI2-CHE program. The object of this project is to provide a web-based GUI front-end with a high-performance back-end to increase the accessibility of advanced atomistic modeling of scattering data by novice users. Advanced analysis modules and new simulation methods including implicit solvent models are being developed to increase the accuracy of scattering calculations and simulation protocols. Software is being developed and disseminated with continual feedback from the research teams' large international user-base. These efforts leverage an international user and developer community that use high-performance computing resources on a wide-range of cutting-edge chemical problems. A typical bench scientist purifies and characterizes samples, collects the small angle x-ray scattering (SAXS), small angle neutron scattering (SANS), or analytical ultracentrifugation (AUC) data, and interprets the results using simplistic models. It is rare that the same individual also has the skills to use advanced atomistic simulation software. The CCP-SAS project is focused on developing an easy-to-use modeling package that enables users to generate physically accurate atomistic models, calculate scattering profiles and compare results to experimental scattering data sets in a single web-based software suite. This enables a broad range of scattering scientists to access often complicated simulation and scattering analysis methods seamlessly thus providing a significant acceleration to the discovery process. The US based investigators are supported by the CHE and ACI divisions within NSF; the UK based investigators are supported by the EPSRC.