Molecular Modeling Throughout the Chemistry Curriculum

整个化学课程中的分子建模

• 批准号: 9551199
• 负责人: Carl Wigal
• 金额: $ 4.92万
• 依托单位: Lebanon Valley College
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-07-01 至 1997-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9551199&HistoricalAwards=false
• 关键词: Molecular; Modeling; Throughout; Chemistry; Curriculum

Molecular modeling has evolved from a narrow research interest to a broad-based tool useful to the bench chemist. Its use has become routine in industrial settings, such as the pharmaceutical industry, where modeling a system prior to conventional laboratory studies can save thousands of dollars in research and development costs. Computer modeling is a tool that many students will use throughout their professional careers, and colleges must prepare them for what lies ahead. This project integrates computer modeling into its curriculum through the establishment of a Molecular Modeling Laboratory. The university collects, develops, introduces, and disseminates experiments demonstrating the capabilities of computational chemistry at various levels of sophistication. Freshmen use this technique to demonstrate structural and spectral features of molecules. In organic chemistry, students predict reactivity by calculating charge densities. Biochemistry students determine interaction energies for inhibitors of HIV protease, a target enzyme in AIDS therapy. In physical chemistry, students demonstrate the principle of mutual exclusion in vibrational spectroscopy by combining molecular modeling with IR and Raman spectroscopy. Finally, students apply their experiences to research problems in their senior years.

分子模拟已经从一个狭窄的研究兴趣发展成为一个广泛的工具，对实验室化学家有用。 它的使用已经成为工业环境中的常规，例如制药行业，在传统的实验室研究之前对系统进行建模可以节省数千美元的研发成本。 计算机建模是许多学生在整个职业生涯中都会使用的一种工具，大学必须让他们为未来做好准备。 该项目通过建立分子建模实验室将计算机建模纳入其课程。 该大学收集，开发，介绍和传播实验，展示计算化学在各种复杂程度上的能力。 大一新生使用这种技术来展示分子的结构和光谱特征。 在有机化学中，学生通过计算电荷密度来预测反应性。 生物化学专业的学生确定HIV蛋白酶抑制剂的相互作用能，HIV蛋白酶是艾滋病治疗中的一种靶酶。 在物理化学中，学生通过结合红外和拉曼光谱的分子建模来演示振动光谱中的互斥原理。 最后，学生们将他们的经验应用于他们高年级的研究问题。