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

SI2-CHE：CCP-SAS - 用于化学生物学和软凝聚态结构数据高级分析的协作计算联盟

• 批准号: 1265821
• 负责人: Paul Butler
• 金额: $ 61.16万
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-06-01 至 2018-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265821&HistoricalAwards=false
• 关键词: SI2; CHE; CCP; SAS; Collaborative

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.

SI2-CHE 计划支持由 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（德克萨斯大学健康科学中心，圣安东尼奥）及其英国合作者 Stephen J. Perkins（伦敦大学学院）组成的国际团队。 该项目的目标是提供一个基于 Web 的 GUI 前端和一个高性能后端，以提高新手用户对散射数据的高级原子建模的可访问性。 先进的分析模块和新的模拟方法（包括隐式溶剂模型）正在开发中，以提高散射计算和模拟协议的准确性。 软件的开发和传播得到了研究团队庞大的国际用户群的持续反馈。 这些努力利用了国际用户和开发人员社区，他们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) 或分析超速离心 (AUC) 数据，并使用简单模型解释结果。 同一个人同时拥有使用先进原子模拟软件的技能是很少见的。 CCP-SAS 项目专注于开发易于使用的建模包，使用户能够在单个基于 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，从而显着加速发现过程。美国调查人员得到 NSF 内 CHE 和 ACI 部门的支持；英国调查人员得到 EPSRC 的支持。