Molecular Modeling and Computational Chemistry in the Undergraduate Chemistry Curriculum

本科化学课程中的分子建模与计算化学

• 批准号: 9950344
• 负责人: Robert Zoellner
• 金额: $ 9.38万
• 依托单位: Humboldt State University Foundation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-10-01 至 2003-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9950344&HistoricalAwards=false
• 关键词: Molecular; Modeling; Computational; Chemistry; Undergraduate

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.

本科生需要具备分子建模和计算化学（MM CC）方面的技能，以便在就业市场和研究生和专业学校中竞争。然而，很少有本科课程提供MM CC的实验室课程。该项目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。 Wavefunction出版物以及其他商业文本中描述的模型和实验正在进行调整，以创建此集成序列。 在该项目的第一年，一个实验室课程，“分子建模”正在推出与先决条件的大学一级的有机化学。在第二年，一个额外的高级课程，“计算化学”，与初级物理化学的先决条件正在推出。在整个项目期间，MM CC的本科研究是有针对性的，并鼓励。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，以纳入现有的有机，无机，物理和生物化学实验室。通过将MM CC技术整合到本科教育中，生命科学，物理和化学专业的学生可以更好地准备在他们所选择的领域取得成功。除了本科化学教育质量的整体提高外，科学教师还受益于MM CC技术的力量和适用性。