MRI: Acquisition of a Facility for Computational Approaches to Molecular-Scale Problems

有了这项重大研究仪器（MRI）计划的奖励，特拉华州大学的道格拉斯多伦教授和同事将获得一个混合计算集群，具有GPU加速计算节点。计算集群将被大量的理论和实验研究人员用于研究化学科学中的许多问题，包括：1）材料合成和性质研究，2）生物分子相互作用和生物信息学，3）新的电子结构方法的开发，以及4）计算思维和新兴范式的创新。 该基础设施将提供给大量的研究人员，并将促进在计算分子科学的培训，以及在软件开发的新类型的计算化学架构。计算化学是现代化学家的武器库中的一个工具。 实验研究人员需要获得并接受使用这一强大科学工具的培训。 与实验相结合，计算化学方法允许化学家探索反应性和结构，这有助于理解实验数据。 这笔赠款提供的基础设施将用于教学和培训计算化学领域的广泛科学家。 将图形处理单元（GPU）重新用于科学研究是该项目的一个有趣的更广泛的影响。

With this award from the Major Research Instrumentation (MRI) program, Prof. Douglas Doren and colleagues at the University of Delaware will acquire a hybrid computing cluster, with GPU-accelerated computing nodes. The computing cluster will be used by a large number of theoretical and experimental researchers to study a number of problems in the chemical sciences, including: 1) materials synthesis and property studies, 2) biomolecular interactions and bioinformatics, 3) development of new electronic structure methods, and 4) innovations in computational thinking and emerging paradigms. The infrastructure will be available to a large number of researchers, and will facilitate training in computational molecular science, as well as in software development for new kinds of computational chemistry architectures.Computational chemistry is a tool in the modern chemist's arsenal. Experimental researchers need access to and training in the use of this powerful scientific tool. In tandem with experiment, computational chemistry approaches allow chemists to explore reactivity and structure that can help make sense of experimental data. The infrastructure made available with this grant will be used in teaching and training a broad range of scientists in computational chemistry. The re-purposing of Graphical Processing Units (GPUs) for scientific research is an interesting broader impact of this project.