A Cooperative Molecular Modeling Exercise—The Hypersurface as Classroom

• Christopher J. Cramer ^[1] ; Bethany L. Kormos ^[1] ; Paul Winget ^[1] ; Vanessa M. Audette ^[1] ; Jeremy M. Beebe ^[1] ; Carolyn S. Brauer ^[1] ; W. Russ Burdick ^[1] ; Eric W. Cochran ^[1] ; Brian L. Eklov ^[1] ; Timothy J. Giese ^[1] ; Yongseok Jun ^[1] ; Lakshmi S. D. Kesavan ^[1] ; Christopher R. Kinsinger ^[1] ; Mickail E. Minyaev ^[1] ; Ramkumar Rajamani ^[1] ; Jonathon S. Salsbury ^[1] ; John M. Stubbs ^[1] ; Jack T. Surek ^[1] ; Jason D. Thompson ^[1] ; Vincent A. Voelz ^[1] ; Collin D. Wick ^[1] ; Ling Zhang ^[1]
  1. [1] University of Minnesota

     University of Minnesota

     City of Minneapolis, Estados Unidos

     
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 78, Nº 9, 2001, pág. 1202
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • 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.