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.
If you found this software useful to your work please don't forget to acknowledge its use in your publications as suggested below and reference this website: http://www.ccpsas.org. Please also consider letting us know by sending us the reference to your work. This will help us ensure the long term support and development of the software.
This work benefitted from CCP-SAS software developed through a joint EPSRC (EP/K039121/1) and NSF (CHE-1265821) grant.