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，布伦特P克鲁格教授和他的同事，霍普学院的威廉波利克，斯科特E。瓦巴什学院的费勒，基思T。Macalaster学院的Kuwata和Carleton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。 它将支持瓦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），并调查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、坦普尔大学和威斯康星大学里弗福尔斯分校的项目，包括计算高度精确的势能面以解释分子光谱和预测反应途径、研究银基催化剂、表征各种系统的电子激发态和溶剂化效应，以及芳香族亚砜和硒氧化物的光化学脱氧。结合量子化学和统计/动力学计算将在霍普学院，Macalaster学院和大峡谷州立学院采用，以模拟荧光探针行为，研究影响大气化学的高能中间体，并调查对流层气溶胶的形成，老化和辐射特性，影响空气质量，能见度，化学家和生物化学家使用计算机系统和计算机集群，使用理论模型和程序研究化学品和材料的反应和性质。计算机计算通常沿着实验数据，用于模拟和更好地理解许多类型的复杂化学和生物现象。它们还用于预测结果和指导实验。这一资源将用于研究和课程工作的本科生和教师在八个机构培训他们在计算化学方法与现代计算机系统。

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.