Guided Inquiry Learning to Teach Undergraduates Computational Aspects of Antibiotics

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.