Computational Chemistry as an Educational Tool in Health Sciences

Experimentation as a teaching technique allows the understanding and relationship of concepts as well as the acquisition of problem-solving skills. Computational chemistry is a tool for studying chemical phenomena through computational experiments. The use of simulation in chemistry and biochemistry education is evolving the teaching techniques and developing computational skills. Teaching chemistry and biology through simulations and structural analysis is mainly limited to graduate students. However, we are moving toward a future where computational skills, including programming and simulation, will no longer be optional. In the present research, we use a pharmaceutical example for computational modeling and molecular docking to study and design drugs. Physicochemical characterization of the drug Remdesivir was carried out to demonstrate that the acquisition and learning of theoretical concepts are more practical when performing computational experiments.