MRI: Acquisition of a Computer Cluster for Undergraduate Chemistry Research and Teaching by the Midwest Undergraduate Computational Chemistry Consortium (MU3C)

有了这个来自主要研究仪器（MRI）项目的奖项，Brent P. Krueger教授和他的同事们，霍普学院的William Polik、沃巴什学院的Scott E. Feller、Macalaster学院的Keith T. Kuwata以及卡尔顿学院的Daniela Kohen将获得一个用于计算研究和教育的计算机集群。它将支持沃巴什学院和卡尔顿学院的项目，重点是分子动力学和蒙特卡罗模拟，以研究作为气体吸收剂的铝硅酸盐（沸石），并研究膜生物物理学中的问题，如脂质-蛋白质相互作用中的多不饱和脂肪酸。量子力学方法将用于支持霍普学院、里彭学院、天普大学和威斯康星大学河瀑布分校的项目，包括高度精确的势能表面计算，以解释分子光谱和预测反应途径，银基催化剂的研究，各种系统的电子激发态和溶剂化效应的表征，以及芳香亚砜和硒氧化物的光化学脱氧。霍普学院、麦卡拉斯特学院和大峡谷州立学院将采用量子化学和统计/动力学计算相结合的方法来模拟荧光探针的行为，研究影响大气化学的高能中间体，并研究影响空气质量、能见度和全球气候变化的对流层气溶胶的形成、老化和辐射特性。化学家和生物化学家使用计算机系统和计算机集群，通过理论模型和程序来研究化学物质和材料的反应和特性。计算机计算通常与实验数据一起使用，以建立模型并更好地理解许多类型的复杂化学和生物现象。它们也被用来预测结果和指导实验。这一资源将用于研究和课程作业，由8个机构的本科生和教师使用现代计算机系统培训他们的计算化学方法。

With this award from the Major Research Instrumentation (MRI) program, Professor Brent P. Krueger and colleagues William Polik of Hope College, Scott E. Feller of Wabash College, Keith T. Kuwata of Macalaster College and Daniela Kohen from Carleton College will acquire a computer cluster for computational research and education. It will support projects at Wabash College and Carleton College focused on molecular dynamics and Monte Carlo simulations to study aluminosilicates (zeolites) that act as gas absorbents and to investigate problems in membrane biophysics such as polyunsaturated fatty acids in lipid-protein interactions. Quantum mechanical methods will be used to support projects at Hope College, Ripon College, Temple University and the University of Wisconsin-River Falls including computation of highly accurate potential energy surfaces to interpret molecular spectra and predict reaction pathways, studies of silver-based catalysts, characterization of electronically excited states and solvation effects for a variety of systems, and the photochemical deoxygenation of aromatic sulfoxides and selenoxides. Combined quantum chemical and statistical/dynamical calculations will be employed at Hope College, Macalaster College, and Grand Valley State College to model fluorescent probe behavior, to study high-energy intermediates that impact atmospheric chemistry, and to investigate the formation, aging, and radiative properties of tropospheric aerosols, which impact air quality, visibility, and global climate change.Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at eight institutions training them in computational chemistry methodology with a modern computer system.