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.

由Paul Butler（田纳西大学，诺克斯维尔大学和NIST），Jianhan Chen（堪萨斯州立大学），Emre Brooks（得克萨斯大学健康科学中心，圣安东尼奥）及其英国合作者由STE2-CHE计划提供支持。 该项目的目的是提供基于Web的GUI前端，并具有高性能的后端，以增加新手用户对散射数据的高级原子建模的可访问性。 正在开发包括隐式溶剂模型在内的高级分析模块和新的仿真方法，以提高散射计算和仿真协议的准确性。 软件正在开发和传播研究团队大型国际用户基础的持续反馈。 这些努力利用了国际用户和开发人员社区，该社区在广泛的尖端化学问题上使用高性能计算资源。 典型的基准科学家净化样本，收集小角度X射线散射（SAX），小角度中子散射（SANS）或分析性超速离心（AUC）数据，并使用简单模型来解释结果。 很少有同一个人也具有使用先进的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软件包，该软件包使用户能够生成物理准确的原子模型，计算散射配置文件并将结果与​​单个基于Web的软件套件中的实验散射数据集进行比较。 这使广泛的散射科学家可以无缝地访问复杂的模拟和散射分析方法，从而为发现过程提供了显着的加速。 NSF内的CHE和ACI部门为美国的调查人员提供了支持； EPSRC支持英国的调查人员。