Role of Molecular Modelling in Sustainable Development

Molecular modelling is a robust computational method that is essential to the advancement of sustainable development strategies in many domains. This chapter examines different ways that molecular modelling could be utilized to create a more sustainable future. Molecular modelling fosters innovation in green chemistry and the creation of sustainable materials through rendering it easier to create and optimize chemical compounds, materials, and processes. It facilitates the creation of effective catalysts for the generation of clean energy by modelling molecular interactions. It is a field that expedites the identification of new treatments in the pharmaceutical and drug development industries. It also aids in the development of advanced battery technologies and effective photovoltaic materials in the realm of renewable energy. Making the shift to sustainable, low-carbon energy requires these breakthroughs. In the quest for a future where science and technology coexist amicably with the environment, it is a vital tool.