Collaborative Proposal: SI2-CHE: ExTASY Extensible Tools for Advanced Sampling and analYsis

合作提案：SI2-CHE：用于高级采样和分析的 ExTASY 可扩展工具

• 批准号: 1265920
• 负责人: Mauro Maggioni
• 金额: $ 14.8万
• 依托单位: Duke University
• 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: 2013-09-01 至 2017-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265920&HistoricalAwards=false
• 关键词: Collaborative; Proposal; SI2; CHE; ExTASY

Collaborative Research: SI2-CHEExTASY Extensible Tools for Advanced Sampling and analYsisAn international team consisting of Cecilia Clementi(Rice University), Mauro Maggioni (Duke University) Shantenu Jha (Rutgers University), Glenn Martyna (BM T. J. Watson Laboratory ), Charlie Laughton (University of Nottingham), Ben Leimkuhler ( University of Edinburgh), Iain Bethune (University of Edinburgh) and Panos Parpas(Imperial College) are supported through the SI2-CHE program for the development of ExTASY -- Extensible Toolkit for Advanced Sampling and analYsis, -- a conceptual and software framework that provides a step-change in the sampling of the conformational space of macromolecular systems. Specifically, ExTASY is a lightweight toolkit to enable first-class support for ensemble-based simulations and their seamless integration with dynamic analysis capabilities and ultra-large time step integration methods, whilst being extensible to other community software components via well-designed and standard interfaces. The primary impacts of this project are in the biological sciences. This software advances our understanding of biologically important systems, as it can be used to obtain fast and accurate sampling of the conformational dynamics of stable proteins; a prerequisite for the accurate prediction of thermodynamic parameters and biological functions. It also allows tackling systems like intrinsically disordered proteins, which can be beyond the reach of classical structural biology. Along with the research itself, the PIs are involved with outreach programs to attract high school students to science.

合作研究：SI2-CHEExTASY 用于高级采样和分析的可扩展工具国际团队由 Cecilia Clementi（莱斯大学）、Mauro Maggioni（杜克大学）Shantenu Jha（罗格斯大学）、Glenn Martyna（BM T. J. Watson 实验室）、Charlie Laughton（诺丁汉大学）、Ben Leimkuhler（爱丁堡大学）、Iain 组成 Bethune（爱丁堡大学）和 Panos Parpas（帝国理工学院）通过 SI2-CHE 计划支持开发 ExTASY（高级采样和分析的可扩展工具包），这是一个概念和软件框架，为大分子系统构象空间的采样提供了阶跃变化。具体来说，ExTASY 是一个轻量级工具包，可为基于集成的模拟及其与动态分析功能和超大时间步积分方法的无缝集成提供一流的支持，同时可通过精心设计的标准接口扩展到其他社区软件组件。 该项目的主要影响是在生物科学领域。 该软件增进了我们对生物学重要系统的理解，因为它可用于获得稳定蛋白质构象动力学的快速、准确的采样；准确预测热力学参数和生物功能的先决条件。它还允许处理诸如本质上无序的蛋白质之类的系统，这可能超出了经典结构生物学的范围。除了研究本身之外，PI 还参与了吸引高中生接触科学的推广计划。