Abstract:
Computational molecular modeling students can effectively visualize and comprehend molecular interactions that are frequently challenging to understand through static textbook illustrations. Using the Schrödinger educational modeling tools this lightning talk offers a quick classroom-ready docking exercise that introduces protein–ligand interactions. Students complete this task by visualizing a protein target determining its active site preparing a small-molecule ligand and carrying out a basic docking calculation. After that the binding pose is examined to identify important interactions like shape complementarity hydrophobic contacts and hydrogen bonds. With only a few computer resources needed the exercise is intended to be finished in a single class period. It can be used as a quick lab exercise or demonstration in undergraduate courses in pharmacology medicinal chemistry or biochemistry. Rather than technical complexity the focus is on conceptual understanding of molecular recognition and structure-based drug discovery. Students can better relate abstract ideas to practical drug discovery applications with this method which provides a useful way to incorporate computational modeling into current curricula.

Student Takeaway:
A brief worksheet for examining protein–ligand interactions a one-page docking tutorial and sample protein and ligand files.

Speaker:
Pavithra Ramamurthy
B. S. Abdur Rahman Crescent Institute Of Science And Technology