Computational Chemistry in the Undergraduate Curriculum

该项目将计算引入化学专业的有机，物理和生物化学课程，以培养学生可视化和理解分子结构，学习如何编写数据分析程序，并欣赏分子的动态性质及其与化学反应性的关系。 学生正在将分子力学和半经验分子轨道方法应用于有机和小生物分子，通过计算机编程解决物理化学问题，并观察蛋白质的分子动力学。 具体来说，有机化学的学生正在研究取代环己烷的构象平衡，α，β不饱和羰基的亲核加成，和亲电子芳香取代反应。 物理化学的学生正在解决一个盒子里的粒子问题，检查链式和振荡反应的动力学，并预测乙酸的红外光谱。 生物化学系的学生正在研究血红蛋白的变构转换和羧肽酶A的诱导适应机制，并比较核酸结构。 高级课程正在开发，以解决计算化学的几个方面，如分子建模和蛋白质动力学。 四个先进的图形工作站为学生提供实际使用的计算机和程序在主要研究实验室的实践经验。 该计划大大缩小了本科教育与学术和工业实验室实际工作之间的差距。

This project is introducing computations into organic, physical, and biochemistry courses for chemistry majors to train students to visualize and understand molecular structure, learn how to write programs for data analysis, and appreciate the dynamic nature of molecules and their relationship to chemical reactivity. Students are applying molecular mechanics and semi- empirical molecular orbital methods to organic and small biological molecules, solving physical chemistry problems through computer programming, and observing the molecular dynamics of proteins. Specifically, organic chemistry students are studying the conformational equilibria of substituted cyclohexanes, nucleophilic addition to alpha, beta unsaturated carbonyls, and electrophilic aromatic substitution reactions. Physical chemistry students are solving a particle-in-a-box problem, examining the kinetics of chain and oscillating reactions, and predicting the infrared spectrum of acetic acid. Biochemistry students are examining the allosteric transition of hemoglobin and the induced fit mechanism of carboxypeptidase A, and comparing nucleic acid structures. Advanced courses are being developed to address several aspects of computational chemistry, such as molecular modeling and dynamics of proteins. Four advanced graphics workstations provide hands-on experience for students with computers and programs actually used in major research laboratories. The program greatly reduces the gap between undergraduate education and what is actually done in academic and industrial laboratories.