A Cooperative Molecular Modeling Exercise— The Hypersurface as Classroom
A Cooperative Molecular Modeling Exercise— The Hypersurface as Classroom
复制标题
合作分子建模练习——超曲面作为课堂
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
Ling Zhang
中科院分区：
文献类型：
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作者：
Computational Chemistry;C. Cramer;B. L. Kormos;P. Winget;Vanessa M. Audette;Jeremy M. Beebe;C. Brauer;W. Burdick;Eric W. Cochran;Brian L. Eklov;Timothy J. Giese;Yongseok Jun;Lakshmi Kesavan;C. Kinsinger;M. E. Minyaev;R. Rajamani;Jonathon S. Salsbury;John M. Stubbs;J. Surek;Jason D. Thompson;Vincent A. Voelz;C. Wick;Ling Zhang
描述了具有竞争性和合作性学习方面的分子建模练习和相关考试。基于网络的信息管理促进了协作努力。该练习/考试适用于本科生或研究生量子化学或分子建模课程，这些课程可以使用适度的计算资源。学生开发一个分子势能面，识别多个极小值和过渡态结构，在两个或多个理论水平上重复该过程，然后分析数据，寻找有趣的化学或计算现象。
A molecular modeling exercise and an associated exam that have both competitive and cooperative learning aspects are described. Collaborative efforts are facilitated by Web-based information management. The exercise/exam is appropriate for use in undergraduate or graduate quantum chemistry or molecular modeling courses that have access to modest computational resources. Students develop a molecular potential energy surface, identify multiple minima and transition-state structures, repeat the process at two or more levels of theory, and then analyze the data looking for interesting chemical or computational phenomena.