Collaborative Research: S2I2: Conceptualization of a Center for Biomolecular Simulation

合作研究：S2I2：生物分子模拟中心的概念化

• 批准号: 1331401
• 负责人: Shantenu Jha
• 金额: $ 13.11万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-09-01 至 2015-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1331401&HistoricalAwards=false
• 关键词: Collaborative; Research; S2I2; Conceptualization; Center

This award will support the planning for a scientific software Institute in the area of computational chemistry. Molecular simulation is an integral part of contemporary chemistry due to its broad adoption by academic researchers and industries that use molecular mechanics and dynamics methodology to advance their science. The major molecular software programs have been downloaded by every major research university and biotech and pharmaceutical companies, and their wide usage is well exemplified by the ~30% of awarded cycles on the NSF XSEDE platforms. However, development, testing, and validation of biomolecular simulation software, and the realization of high-throughput production runs made available on various hardware architectures, is something that the user community wants and requires, but is not something that has been adequately supported in a sustained way in the academic environment.The planning meetings will enable invaluable graduate training by inviting local graduate students in the computational sciences and provide them an opportunity to understand the landscape of research opportunities at the interface of cyberinfrastructure and biomolecular sciences. The second workshop will examine education, outreach and training opportunities that an Institute of such scale and scope provides. The blueprint for the Institute will highlight multiple inter-disciplinary research problems and agenda; collectively, this will contribute to the training of the next-generation computational scientists and application-oriented cyberinfrastructure experts.

该奖项将支持在计算化学领域的科学软件研究所的规划。 分子模拟是当代化学的一个组成部分，因为它被学术研究人员和使用分子力学和动力学方法来推进科学的行业广泛采用。 主要的分子软件程序已被各大研究型大学、生物技术和制药公司下载，其广泛使用很好地体现在NSF XSEDE平台上约30%的获奖循环中。 然而，生物分子模拟软件的开发、测试和验证，以及在各种硬件架构上可用的高通量生产运行的实现，是用户群体想要和需要的，但在学术环境中并没有得到足够的持续支持。规划会议将通过邀请本地研究生参加计算科学，并为他们提供一个机会，了解在网络基础设施和生物分子科学的接口的研究机会的景观。第二个讲习班将审查这样规模和范围的研究所所提供的教育、外联和培训机会。该研究所的蓝图将突出多个跨学科的研究问题和议程;总的来说，这将有助于培养下一代计算科学家和面向应用的网络基础设施专家。