Teaching Chemistry in the Digital Age: Molecular Simulation, Big Data, and Artificial Intelligence

The digital era has profoundly transformed chemistry education. This chapter analyzes how molecular simulation, Big Data, and artificial intelligence are being integrated into higher education, enabling new ways to teach, learn, and apply chemical concepts. It presents case studies from Mexican institutions where computational tools were used to visualize molecules, simulate interactions, and model chemical and biological processes.

Findings indicate that these technologies enhance understanding of molecular structures, promote active learning, and strengthen the connection to real-world challenges. In chemistry courses, students interpreted complex molecular conformations and explored their stability using computational methods. In analytical chemistry, simulations allowed safe and structured acid-base titration experiments. In biological systems, students modeled interactions between enzymes and environmental contaminants, proposing scientifically grounded solutions to pressing issues.

Student perceptions reflect a high level of acceptance of digital tools, emphasizing their usefulness, accessibility, and ability to increase motivation. Despite technical challenges, students expressed interest in continuing to use these tools throughout their academic journey. The chapter concludes that, when implemented with appropriate pedagogical guidance, digital technologies can significantly enrich chemistry education, making it more accessible, interactive, and relevant.