Molecular Modeling Throughout the Chemistry Curriculum

化学(12)分子建模工具被用于在整个课程中整合量子化学和热力学的主题。通过将重点放在分子上，并在可视化和操纵以及分子性质的计算中使用计算能力，物理化学主题被统一在导论、有机化学、物理化学和生物化学中。此外，学生们正在接受化学领域内计算机的使用以及这些方法所依据的理论方面的教育。教材改编自最新的教育文献资料，采用了这种综合课程模式。从(理科和非理科专业的)入门课程开始，分子建模练习强调分子的三维几何和电子波函数的概念，向学生介绍一个他们可以在整个化学课程中使用的计算机程序(斯巴达系列程序)。在有机化学中，学生使用更复杂的技术来研究分子构象的能量学，并探索电子结构在化学反应中的作用。物理化学课程使用分子建模技术，并描述了这些方法的理论基础(包括对它们的局限性和缺点的讨论)。学生立即有机会在所有专业都要求的新生物化学课程中应用他们的知识。这一努力为继续将计算方法扩展到化学课程的其余部分，以及将类似的技术引入生物系(例如，生物信息学工具)提供了一个模式。这个项目的其他好处包括与数学与计算机科学系共享计算机资源的可用性，以及一个面向当地高中的外展计划，学生和教师有机会使用该项目开发的分子建模工具。

Chemistry (12) Molecular modeling tools are being used to integrate topics in quantum chemistry and thermodynamics across the curriculum. By focusing on molecules and employing computational power in both visualization and manipulation and in the calculation of molecular properties, physical chemistry topics presented in introductory, organic, physical, and biochemistry are unified. Additionally, students are being educated both in the use of computers within the field of chemistry, and in the theories upon which these methods are based. Materials are adapted from recent educational literature sources employing this integrative curriculum mode. Beginning with introductory courses (for both science majors and non-majors), molecular modeling exercises emphasizing the three-dimensional geometry of molecules and the idea of electronic wave functions introduce students to a computer program (the Spartan family of programs) that they can use throughout the chemistry curriculum. In organic chemistry, students use more sophisticated techniques to study the energetics of molecular conformations and to explore the role of electronic structure in chemical reactivity. The physical chemistry course uses molecular modeling techniques and describes the theoretical basis of these methods (including a discussion of their limitations and shortcomings). Students receive the immediate opportunity to apply their knowledge in a new biochemistry course that is required of all majors. This effort provides a model for the continued expansion of computational methods into the remainder of the chemistry curriculum, as well as the introduction of similar technologies into the biology department (e.g., bioinformatics tools). Other benefits of this project include the availability of computer resources to be shared with the department of Mathematics & Computer Science, as well as an outreach program to local high schools whereby students and teachers have the opportunity to use the molecular modeling facility developed in the project.