High Performance Computing Cluster for Public Health Driven Molecular Science - Core Facility

加州大学伯克利分校的化学学院寻求资金购买一个 高性能计算集群，具有专用于当前和 未来需要一个广泛的社区NIH支持的研究小组谁是从事公共 健康驱动的分子科学该集群将被整合到化学学院的核心 计算设施本身是化学学院更大套件的一部分， 跨部门的核心分析设施，支持NIH研究人员。这个目标 一项提案是通过将先进的计算资源 交到所有国家卫生研究院的研究人员手中，而不仅仅是计算专家。的计算机模拟 化学结构和反应性现在是关键的实验设计和分析工具。许多 合成化学家与计算化学家合作，通过 现代软件加上计算能力。这是一个重要的伙伴关系， 但是实验者可以而且应该每天都能用计算的方法来做这些事情。 自己工作，缩短周转时间，以获得潜在的变革性见解 会影响人类健康。实验科学家可以探索结构的关键方面， 电子学，蛋白质-配体相互作用，病毒衣壳形成和破坏，生物信息学和 分子科学的许多其他性质。基于桌面的软件是 但真正深入了解复杂的分子科学仍然需要 超级计算能力不幸的是，大多数超级计算机都有一个简单的命令， 由于《双城之战》的排队和操作的学习曲线， 系统. UCB的化学学院在降低障碍方面有着良好的记录， 通过在我们的核心设施中培训实验科学家的计算技术， 为他们提供适合其研究的软件、硬件和咨询基础设施 需求现在，我们的NIH资助的研究人员仅限于使用旧的CPU周期， 计算集群本身主要用于其他项目。该提案将资助 为一大群NIH支持的研究人员提供服务所需的计算能力， 利用现有的核心设施，由专业科学家组成，拥有30多年的 计算经验。扩大获得计算工具的机会， 科学家在由分子驱动的公共卫生结果方面具有潜在的变革性， 科学

The College of Chemistry at the University of California, Berkeley seeks funds to purchase a high performance computing cluster with integrated data storage dedicated to the current and future needs of a broad community of NIH-supported research groups who are engaged in public health driven molecular science. This cluster will be integrated into a College of Chemistry core computing facility which itself is part of a larger suite of College of Chemistry and Interdepartmental core analytical facilities supporting NIH investigators. The goal of this proposal is to enable efficient research innovation by putting advanced computational resources into the hands of all NIH investigators, not just computational specialists. Computer modeling of chemical structure and reactivity is now a key experiment design and analysis tool. Many synthetic chemists collaborate with computational chemists to obtain insights made possible by modern software coupled with computing power. This is an important partnership for specialized cases but experimentalists can and should be enabled to do much of this every day computational work themselves, shortening the turnaround time to obtain potentially transformative insights that impact human health. Experimental scientists can explore critical aspects of structure and electronics, protein-ligand interactions, viral capsid formation and disruption, bioinformatics and many other properties of molecular science. Desktop based software is an entry point to computational approaches but true insight into complex molecular science still requires supercomputing level power. Unfortunately, most supercomputing comes with a bare command line and a very high barrier to entry due to the learning curve of arcane queuing and operating systems. The College of Chemistry at UCB has a proven track record of lowering the barrier to entry by training experimental scientists in computational techniques in our core facility and empowering them with software, hardware and consulting infrastructure tailored to their research needs. Right now our NIH funded researchers are limited to use of spare cpu cycles on an older computing cluster which itself is primarily dedicated to other projects. This proposal will fund the computing power required to serve a large group of NIH supported investigators and will leverage an existing core facility staffed by professional scientists with more than 30 years of experience in computation. Expanding the access to computational tools for experimental scientists is potentially transformative in terms of public health outcomes driven by molecular science.