Frontera Travel Grant: Enhanced Atomistic Simulations for Predictive Multi-Scale Modeling Safety Pharmacology Pipeline

Frontera 旅行补助金：用于预测多尺度建模安全药理学管道的增强原子模拟

• 批准号: 2032486
• 负责人: Igor Vorobyov
• 金额: $ 1万
• 依托单位: University of California-Davis
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-09-01 至 2023-02-28
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2032486&HistoricalAwards=false
• 关键词: Frontera; Travel; Grant; Enhanced; Atomistic

For nearly four decades, the National Science Foundation (NSF) has played a leadership role in provisioning advanced cyberinfrastructure capabilities for the Nation's Science and Engineering (S&E) researchers. An important component in this investment is the leadership-class computing program that provides computational and data analytics capabilities at the largest scale to inspire transformative S&E discoveries that would not be possible otherwise. NSF's current leadership-class computing investment supports Frontera, the largest High-Performance Computing (HPC) system on a US academic campus. The Frontera system is deployed and operated by the Texas Advanced Computing Center (TACC) at the University of Texas (UT) at Austin. This travel grant will support the participation of researchers who have been awarded a computer time allocation on the Frontera system at a future Principal Investigator (PI) meeting organized by TACC. The award will also support travel for technical coordination between researchers and the Frontera project to ensure optimal and effective utilization of the Frontera system.The goal of the PI meeting is to allow Frontera research users, as well as their students, to share scientific results, exchange practical lessons-learned, and present their overall experience from using the Frontera system. In addition to research presentations, the meeting will have ample time, as well as facilitated sessions, to promote increased interaction between Frontera research users and project staff. The outcome of the PI meeting will not only enable the Frontera project to better understand and serve the scientific research community, but also build a community to better represent the unique needs of S&E research that require access to NSF leadership computing facilities. To facilitate deeper coordination beyond the PI meeting, this award will also provide travel support to enable technical coordination between the research user teams and the Frontera project.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

近40年来，美国国家科学基金会一直在为国家科学与工程(S与工程)研究人员提供先进的网络基础设施能力方面发挥领导作用。这笔投资的一个重要组成部分是领导级计算项目，该项目提供最大规模的计算和数据分析能力，以激发S电子的变革性发现，否则这些发现是不可能的。NSF目前领先的计算投资支持Frontera，这是美国学术校园中最大的高性能计算(HPC)系统。Frontera系统由德克萨斯大学奥斯汀分校的德克萨斯高级计算中心(TACC)部署和运营。这笔旅费将支持获得Frontera系统计算机时间分配的研究人员参加由反恐委员会组织的未来首席调查员会议。该奖项还将支持研究人员和Frontera项目之间的技术协调旅行，以确保最佳和有效地利用Frontera系统。PI会议的目标是让Frontera研究用户及其学生分享科学成果，交流实际经验教训，并展示他们使用Frontera系统的总体经验。除了研究报告外，会议还将有充足的时间和便利的会议，以促进Frontera研究用户和项目工作人员之间增加互动。PI会议的结果不仅将使Frontera项目能够更好地了解和服务于科研社区，而且还将建立一个社区，以更好地代表需要访问美国国家科学基金会领导计算设施的S和安培研究的独特需求。为了促进PI会议之外的更深层次的协调，该奖项还将提供差旅支持，以实现研究用户团队和Frontera项目之间的技术协调。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Elucidation of a dynamic interplay between a beta-2 adrenergic receptor, its agonist, and stimulatory G protein.

• DOI: 10.1073/pnas.2215916120
• 发表时间: 2023-03-07
• 期刊: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• 影响因子: 11.1
• 作者: Han, Yanxiao;Dawson, John R. D.;DeMarco, Kevin R.;Rouen, Kyle C.;Bekker, Slava;Yarov-Yarovoy, Vladimir;Clancy, Colleen E.;Xiang, Yang K.;Vorobyov, Igor
• 通讯作者: Vorobyov, Igor