Abstract

Recent advancements in molecular modelling tools have revolutionized pharmaceutical and biomedical research by offering precise and computationally efficient methods for drug discovery, protein engineering, and disease modelling. This article provides an overview of cutting-edge developments in molecular modelling, including artificial intelligence integration, quantum mechanics/molecular mechanics (QM/MM) hybrid models, and improved Molecular Dynamics (MD) simulations. Applications in drug design, protein-ligand interactions, and biomarker discovery are highlighted, demonstrating the tools’ significant impact on accelerating research timelines and improving therapeutic outcomes. Challenges, future directions, and their implications for personalized medicine are also discussed.