Biomolecular Computational Thermodynamics: Strategies for Improved Efficiency

生物分子计算热力学：提高效率的策略

• 批准号: 0841557
• 负责人: Christopher Jarzynski
• 金额: $ 40.5万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-02-01 至 2013-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0841557&HistoricalAwards=false
• 关键词: Biomolecular; Computational; Thermodynamics; Strategies; Improved

Christopher Jarzynsky of the University of Maryland, College Park, is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for the development of theoretical tools to improve computational efficiency in biomolecular computations. His research focuses on increasing the efficiency of two important and challenging computational problems: free energy estimation and the sampling of rugged potential energy landscapes. The methods of computational thermodynamics are based on statistical-mechanical identities which relate thermodynamic properties of systems to their underlying microscopic details. While fundamentally sound, these methods are typically computationally expensive. To enhance computational efficiency, the PI has developed a novel toolkit of strategies organized around the principle of enhancing overlap between thermodynamic states.In addition to having a broad impact on biomolecular applications, the methods being developed are relevant in a wide range of other contexts in materials, physics, statistics, and chemistry. The PI has launched a community-driven website devoted to methods for free energy calculations.

马里兰州大学帕克分校的Christopher Jarzynsky因开发理论工具以提高生物分子计算的计算效率而获得化学系理论和计算化学项目的奖项。他的研究重点是提高两个重要和具有挑战性的计算问题的效率：自由能估计和崎岖的势能景观的采样。计算热力学的方法是基于热力学-力学恒等式，该恒等式将系统的热力学性质与其底层的微观细节联系起来。虽然基本上是合理的，但这些方法通常在计算上是昂贵的。为了提高计算效率，PI已经开发了一种新的策略工具包，该工具包围绕增强热力学状态之间重叠的原则组织，除了对生物分子应用产生广泛影响外，正在开发的方法还与材料，物理学，统计学和化学等广泛的其他背景相关。PI推出了一个社区驱动的网站，致力于自由能源计算方法。