A Computational Chemistry/Molecular Modeling Laboratory

化学系正在为一个实验室设施结合两个工作站和两台计算机以及各种软件，以支持几门高级化学课程的计算化学/分子建模教学计划。重点是获得一个通用的系统，允许本科生进行复杂的计算和分子操作，这些现在是研究环境中的例行公事。其中包括对小分子的实际量子力学和分子力学计算，包括简单的无机和有机化合物以及含有金属的有机金属化合物和配位化合物，以及对清楚理解现代生物化学/分子生物学至关重要的大分子的分子力学和分子动力学计算。这些模型的图形显示是该设施和正在开发的教学应用程序的主要特征。

The Department of Chemistry is combining two work stations and two computers and a variety of software for a laboratory facility to support the instructional program in computational chemistry/molecular modeling for several upper-level chemistry courses. Emphasis is on acquiring a versatile system that permits undergraduate students to carry out the sophisticated calculations and molecular manipulations that are now routine in research settings. These include realistic quantum and molecular mechanics calculations for small molecules, including simple inorganic and organic compounds and metal containing organometallic and coordination compounds, and molecular mechanics and molecular dynamics calculations for the large molecules that are central to a clear understanding of modern biochemistry/molecular biology. The graphical display of these models is a central feature of the facility and of the instructional applications being developed.