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分校和NIST）、Jianhan Chen（堪萨斯州立大学）、Emre Brooks（德克萨斯大学圣安东尼奥分校健康科学中心）和Stephen J. Perkins（伦敦大学学院）领导的英国合作者组成的国际团队通过SI2-CHE项目得到了支持。该项目的目标是提供基于web的GUI前端和高性能的后端，以增加新手用户对散射数据的高级原子建模的可访问性。正在开发先进的分析模块和新的模拟方法，包括隐式溶剂模型，以提高散射计算和模拟协议的准确性。软件正在开发和传播，并得到研究小组庞大的国际用户基础的持续反馈。这些努力利用了一个国际用户和开发人员社区，该社区在广泛的前沿化学问题上使用高性能计算资源。典型的实验室科学家净化和表征样品，收集小角x射线散射（SAXS），小角中子散射（SANS）或分析性超离心（AUC）数据，并使用简单的模型解释结果。同一个人同时拥有使用先进原子模拟软件的技能是罕见的。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web的软件套件中生成物理上精确的原子模型，计算散射剖面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。美国的研究人员得到NSF内部CHE和ACI部门的支持；英国的研究人员得到了EPSRC的支持。

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.