Molecular Modeling and Computational Chemistry in the Undergraduate Chemistry Curriculum

本科学生需要掌握分子建模和计算化学（MM&amp；CC）的技能，以便在就业市场、研究生和专业学校竞争。然而，很少有本科课程提供动手实验课程的MM&amp；CC。本项目旨在利用现代计算技术将分子模拟和计算化学协调整合到本科课程中。在Wavefunction的出版物中描述的模型和实验，以及在其他商业文本中，正在被改编以创建这个集成序列。在项目的第一年，将引入一门实验课程“分子建模”，并以二年级有机化学为先决条件。在第二年，一门额外的高级课程，“计算化学”，以初级物理化学为先决条件。在整个项目期间，MM&amp；CC的本科生研究是有针对性的和鼓励的。此外，特别是在项目的第三年，正在设计和调整mm&&cc的实验室实验，以便纳入现有的有机、无机、物理和生物化学实验实验室。通过将MM&amp；CC技术整合到本科教育中，生命科学、物理和化学的学生可以为在他们选择的领域取得成功做好更大的准备。除了全面提高本科化学教育的质量外，科学教师还受益于MM&amp；CC技术的力量和适用性。

Undergraduate students need to have skills in molecular modeling and computational chemistry (MM&CC) in order to compete in the job market and for graduate and professional schools. However, few undergraduate curricula offer hands on laboratory courses in MM&CC. This project provides for the coordinated integration of molecular modeling and computational chemistry into the undergraduate curriculum using modern computational technology. Models and experiments described in publications from Wavefunction, as well as in other commercial texts, are being adapted to create this integrated sequence. During the first year of the project, a laboratory course, "Molecular Modeling" is being introduced with a pre-requisite of sophomore-level organic chemistry. During the second year an additional advanced course,"Computational Chemistry," with a pre-requisite of junior-level physical chemistry is being introduced. Throughout the duration of the project, undergraduate research in MM&CC is being targeted and encouraged. In addition, but especially by the third year of the project, laboratory experiments in MM&CC are being designed and adapted for incorporation into existing experimental laboratories in organic, inorganic, physical and biochemistry. Through the integration of MM&CC technology into undergraduate education, life science, physics, and chemistry students attain greater preparedness to succeed in their chosen fields. In addition to an overall improvement in the quality of undergraduate chemical education, science faculty benefit from the exposure to the power and applicability of MM&CC techniques.