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

由Paul Butler（田纳西大学，诺克斯维尔和NIST）、Jianhan Chen（堪萨斯州立大学）、Emre布鲁克斯（德克萨斯大学健康科学中心，圣安东尼奥）及其由Stephen J. Perkins（大学学院，伦敦）领导的英国合作者组成的国际团队通过SI 2-CHE计划获得支持。 该项目的目标是提供一个基于Web的GUI前端与高性能的后端，以增加新手用户的先进的原子模型的可访问性的散射数据。 正在开发包括隐式溶剂模型在内的高级分析模块和新模拟方法，以提高散射计算和模拟协议的准确性。 软件的开发和分发不断得到研究小组庞大的国际用户群的反馈。 这些努力利用了国际用户和开发人员社区，这些社区使用高性能计算资源来解决广泛的尖端化学问题。 典型的实验室科学家纯化和表征样品，收集小角X射线散射（SAXS），小角中子散射（SANS）或分析超浓缩（AUC）数据，并使用简化模型解释结果。 很少有同一个人也有使用高级原子模拟软件的技能。CCP-SAS项目的重点是开发一个易于使用的建模包，使用户能够在一个基于网络的软件套件中生成物理上精确的原子模型，计算散射分布，并将结果与实验散射数据集进行比较。 这使得广泛的散射科学家能够无缝地访问通常复杂的模拟和散射分析方法，从而大大加速了发现过程。美国的研究人员由NSF的CHE和ACI部门提供支持;英国的研究人员由EPSRC提供支持。

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.