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

该奖项将支持在计算化学领域建立科学软件研究所的计划。分子模拟是当代化学不可分割的一部分，因为它被学术研究人员和使用分子力学和动力学方法论来推进其科学的行业广泛采用。主要的分子软件程序已经被每一所主要的研究型大学和生物技术和制药公司下载，它们的广泛使用被NSF XSEDE平台上约30%的获奖周期很好地证明了。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实现高通量生产运行，是用户社区想要和要求的，但在学术环境中并没有得到持续的充分支持。规划会议将通过邀请当地计算科学研究生进行宝贵的研究生培训，并为他们提供机会，了解网络基础设施和生物分子科学交界处的研究机会。第二期讲习班将审查这种规模和范围的研究所提供的教育、外联和培训机会。研究所的蓝图将突出多个跨学科研究问题和议程；总的来说，这将有助于培训下一代计算科学家和面向应用的网络基础设施专家。

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.