Protein Dynamics & Molecular Interactions

Understanding protein flexibility and molecular interactions is essential for modern drug discovery, therapeutic development, and computational biology. Learners explore how proteins move, change shape, and interact with other molecules. Students analyze molecular dynamics simulation data to investigate protein flexibility and conformational changes using metrics such as RMSD and RMSF. Using protein complex structure prediction tools, students will generate and visualize docking poses and key molecular interactions, gaining insight into the factors that influence protein function and stability. Through the analysis of simulation and docking results, students develop practical skills relevant to drug discovery, biomolecular modeling, and computational life sciences.