Expanded Description:
This course provides an in-depth understanding of molecular docking and its applications in various fields of computational chemistry, including DNA, RNA, protein-protein, protein-ligand, and nanomaterial docking. Students will learn the theoretical foundations of docking, the factors influencing binding affinity, and how to perform docking simulations using computational tools such as MOE, Schrödinger, AutoDock, and Vina. The course will also cover the design of molecular interactions for drug discovery and materials science, with a focus on optimizing the docking process for different biomolecular systems.
Learning Outcomes:
By the end of this course, learners will be able to:
Understand the theoretical principles behind molecular docking for DNA, RNA, protein-protein, protein-ligand, and nanomaterials.
Perform docking simulations using computational tools like MOE, AutoDock, and Schrödinger.
Evaluate the docking results and optimize interactions between biomolecules or between nanomaterials and biological targets.
Design docking studies to predict molecular interactions for drug discovery, materials science, and nanotechnology applications.