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: 1708353
• 负责人: Mauro Maggioni
• 金额: $ 14.56万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-07-01 至 2017-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1708353&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可扩展工具，用于高级抽样和分析的国际团队，由Cecilia Clementi（赖斯大学）组成，Mauro Maggioni（Duke University）Shantenu Jha（Rutgers University），Glenn Martyna，Glenn Martyna（BM T. J. Watson Laboratory）（BM T. J. Watson Laboratory） Bethune（爱丁堡大学）和Panos Parpas（帝国学院）通过SI2-CHE计划的开发（用于高级采样和分析的可扩展工具包）来支持，这是一种概念和软件框架，在Macromolecular Systems的构象空间采样方面提供了逐步改变。具体而言，extasy是一种轻巧的工具包，可实现对基于合奏的模拟的一流支持及其与动态分析功能和超大时间步长集成方法的无缝集成，同时还可以通过精心设计的和标准的界面扩展到其他社区软件组件。 该项目的主要影响在于生物科学。 该软件可以提高我们对生物学上重要系统的理解，因为它可用于获取稳定蛋白质构象动力学的快速准确采样。准确预测热力学参数和生物学功能的先决条件。它还允许处理诸如本质上混乱的蛋白质之类的系统，这些系统可以超出经典结构生物学的范围。除研究本身外，PI还参与了外展计划，以吸引高中生进入科学。