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  Home > JCE Print > Journal of Chemical Education > Issues > 2009  > April  >
In the Laboratory
Molecular Modeling Exercises and Experiments
Conformational Analysis of Drug Molecules: A Practical Exercise in the Medicinal Chemistry Course
Elizabeth Yuriev, David Chalmers, and Ben Capuano
Medicinal Chemistry and Drug Action, Monash Institute of Pharmaceutical Sciences, Monash University (Parkville Campus), Parkville, Victoria 3052, Australia
Cover
April 2009
Vol. 86 No. 4
p. 477
Abstract
Medicinal chemistry is a specialized, scientific discipline. Computational chemistry and structure-based drug design constitute important themes in the education of medicinal chemists. This problem-based task is associated with structure-based drug design lectures. It requires students to use computational techniques to investigate conformational properties of drug molecules and relate them to pharmacological activity. This article describes the design and implementation of the practical task (demonstration, conformational search setup, and the analysis of the results) and contains a detailed discussion of students' learning experiences and outcomes, and how these are used for further development of the teaching materials and practices.
Supplement
Lecture context; Demonstration notes; Practical task instructions; Common errors and misconceptions; List of drugs; Sample reports
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Citation
Yuriev, Elizabeth; Chalmers, David; Capuano, Ben. J. Chem. Educ. 2009, 86, 477.
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Keywords
Biochemistry; Computational Chemistry; Computer-Based Learning; Conformational Analysis; Curriculum; Drugs / Pharmaceuticals; Hands-On Learning / Manipulatives; Laboratory Instruction; Medicinal Chemistry; Molecular Mechanics / Dynamics; Molecular Modeling; Organic Chemistry; Second-Year Undergraduate; Upper-Division Undergraduate
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History
Created:
Last Updated:
2/20/2009
3/4/2009
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