CCP-SAS - Collaborative Computational Project for advanced analyses of structural data in chemical biology and soft condensed matter

The CCP-SAS project was initiated through a jointly funded EPSRC/NSF (UK/US) grant as a cyberinfrastructure project addressing Grand Challenges in the Chemical Sciences (SI2-SSI) and bringing together participants from US and UK universities and X-ray and neutron scattering facilities. The project is currently focused on developing easy-to-use open-source modeling packages that permits users to generate physically accurate atomistic models, calculate scattering profiles and compare results to experimental scattering data sets in an integrated 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 initial objectives of the project included provisioning 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. To that end the GenApp infrastructure framework was conceived and developed. Along with the infrastructure framework, advanced analysis modules (such as torsion angle MC or automated repair of PDB files) and new simulation methods,including implicit solvent models, were also developed to increase the accuracy of scattering calculations and simulation protocols and added to SASSIE, the workflow framework which, paired with GenApp as SASSIE-web provided the beginning of a science gateway bringing molecular modeling techniques to bear on the analysis of scattering and other experimental data.

Currently GenApp is undergoing major development funded by a new NSF SI2-SSE grant: "GenApp - A Transformative Generalized Application Cyberinfrastructure." Leveraging this effort, work is also ongoing to develop a 2.0 version of the SASSIE-web gateway. Constraints from other experimental techniques are also being worked on, while new collaborative efforts are being sought out and explored.

The goal is to build a self sustaining international effort that includes facilities and users from around the world. To that end, the project aims to leverage a user and developer community that uses high-performance computing resources on a wide-range of cutting-edge chemical problems and all interested parties, particularly beyond the US and UK borders, are encouraged to discuss current needs and potential new collaborative projects.

Current Components of CCP-SAS

Projects directly involved with this project:
GenApp is a modular framework for multiscale science computations being developed at the University of Texas that enables web & gui applications to be generated from same source code.
SASSIE is a NIST NCNR project to provide atomistic simulation of SAS data.
SCT/SCTPL/HYDRO is a software suite out of Prof. Perkins' lab at UCL to compare molecular models of biological systems to SAS data.
US-SOMO is part of the University of Texas UltraScan II suite for the analysis of AUC and SAS data.

Related Projects of Interest:
The CCP steering panel brings together the chairs of the active UK CCP projects. Professor Stephen Perkins represents CCP-SAS on that panel.
SasView is an open source collaborative SAS analysis software package based primarily on analytical models.
The SAS portal is a project being developed by the canSAS group.


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This work benefitted from CCP-SAS software developed through a joint EPSRC (EP/K039121/1) and NSF (CHE-1265821) grant.