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The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 19 (2014) pp 367-368

Guided Inquiry Learning to Teach Undergraduates Computational Aspects of Antibiotics

Andrew V DeLong; Jared C Harris; Brittany S Larcart; Chandler B Massey; Chelsie D Northcutt; Somuayiro N Nwokike; Oscar A Otieno; Harsh M Patel; Mehulkumar P Patel; Eugene I Rowell; Brandon M Rush; Marc-Edwin G Saint-Louis; Amy M Vardeman; Felicia N Woods; Pratik Pravin Patel; Giso Abadi, Thomas J. Manning*

Chemistry Department, Valdosta State University, Valdosta, GA 31698,

Published: 5 December 2014

Abstract. Undergraduate students, in a Special Topics class, participated in a semester long project that focused on performing computational studies of approximately 180 antibiotic structures.  Semi-empirical PM3 calculations were performed on a cluster to obtain values such as dipole moments, molecular volume and surface area.  Another program, molinspiration, was used to calculate the mlogP (partition coefficient for water-octanol), Total Polar Surface Area (TPSA), and several bioactive properties. Students used the data to generate forty-five graphs that help them understand correlations between structural properties and medicinal activities, and then they used a compilation of these values to propose new antibiotic structures for different antibiotic groups.  The paper includes a 470 page appendix that introduces antibiotics, their groups and provides the forty five graphs. In a project based approach, students research the literature to learn about synthesis, mechanism of action, preclinical and clinical trials, side effects and their current market applications.

Key Words: Computers in Chemistry; physical chemistry; biochemistry

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