Molecular Modeling in the Undergraduate Chemistry Curriculum

本科化学课程中的分子建模

• 批准号: 9850497
• 负责人: Martin Jones
• 金额: $ 1.48万
• 依托单位: Adams State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1998
• 资助国家: 美国
• 起止时间: 1998-07-01 至 2000-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9850497&HistoricalAwards=false
• 关键词: Molecular; Modeling; Undergraduate; Chemistry; Curriculum

A chemistry student study room is being outfitted with computers and software in order to integrate molecular modeling throughout the chemistry curriculum. Students are learning techniques of and uses for modeling and computational chemistry at three class levels. Each level builds upon the previous one so that students gain both depth and breadth as they progress through the curriculum. Students at the beginning level use modeling to visualize molecular structure. Through the use of electron density models, students compare types of bonding. At the intermediate level, students in organic chemistry calculate conformational and configurational stabilities, predict reaction products and vibrational spectra, and use molecular modeling in independent projects. Students in analytical chemistry study competitive binding of EDTA to Mg and Ca2+ from heats of formation of complexes, predict electronic spectra, and use modeling to help solve "real-world" problems posed in lab practical examinations. At the advanced level, biochemistry students investigate conformational and spectral changes in proteins when ligands such as oxygen bind, and study effects of changes in competitive inhibition of enzymes when the structure of the inhibitor is altered. In physical chemistry, students correlate Huckel MO theory to spectra of polymethine dyes, study transition state structures, and add a computational component to their independent projects. Inorganic students examine the reactivity of metallocenes and the stereochemistry of metal-ligand complexes. Undergraduate research and seminar students apply techniques learned throughout the curriculum to their research and or seminar projects.

一个化学学生的自习室正在配备电脑和软件，以便在整个化学课程中整合分子建模。学生将在三个班级中学习建模和计算化学的技术和应用。每一个级别都建立在前一个的基础上，这样学生就可以在课程的进展中获得深度和广度。初级水平的学生使用建模来可视化分子结构。通过使用电子密度模型，学生比较不同类型的成键。在中级水平，学生在有机化学计算构象和构型的稳定性，预测反应产物和振动谱，并在独立的项目中使用分子模型。分析化学专业的学生学习EDTA与Mg和Ca2+在络合物形成热中的竞争性结合，预测电子光谱，并使用建模来帮助解决实验室实际考试中提出的“现实世界”问题。在高级水平，生物化学学生研究配体（如氧）结合时蛋白质的构象和光谱变化，并研究抑制剂结构改变时酶的竞争性抑制变化的影响。在物理化学中，学生将Huckel MO理论与聚甲基染料的光谱联系起来，研究过渡态结构，并在他们的独立项目中加入计算成分。无机学生研究茂金属的反应性和金属配体配合物的立体化学。本科研究和研讨会的学生将整个课程中学到的技术应用到他们的研究和/或研讨会项目中。