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Synopsis

The fields of molecular modelling, molecular docking, and molecular dynamics have emerged as indispensable tools in modern computational drug discovery, revolutionizing the understanding of molecular interactions and significantly accelerating the development of new therapeutic agents. The integration of computational chemistry, structural biology, bioinformatics, artificial intelligence, and high-performance computing has transformed pharmaceutical research by enabling accurate prediction of molecular behavior while reducing the time, cost, and risks associated with conventional experimental approaches.

Emerging Advances in Molecular Modelling, Docking, and Dynamics has been designed to provide a comprehensive overview of the fundamental concepts and the latest advancements in computational molecular sciences. The book covers a broad range of topics, including molecular modelling, molecular docking, molecular dynamics simulations, virtual screening, quantitative structure–activity relationship (QSAR) studies, pharmacophore modelling, free energy calculations, ADMET prediction, computational toxicology, computer-aided drug design (CADD), and the rapidly expanding applications of artificial intelligence and machine learning in drug discovery.

The volume is systematically organized to guide readers from the foundational principles of computational chemistry to advanced methodologies employed in pharmaceutical and biomedical research. It highlights modern computational tools, simulation techniques, validation strategies, and emerging technologies that support rational drug design, biomolecular analysis, precision medicine, and the identification of novel therapeutic targets. The book also discusses current challenges and future perspectives shaping the next generation of computational pharmaceutical sciences.

Each chapter has been contributed by experienced academicians, researchers, and professionals with expertise in their respective fields. Their collective efforts ensure that the content is scientifically rigorous, technically sound, and relevant to both academic learning and research applications. By integrating theoretical knowledge with contemporary research developments, this book offers readers a balanced understanding of the rapidly evolving landscape of computational drug discovery.

This book is intended to serve as a valuable reference for undergraduate and postgraduate students, research scholars, academicians, medicinal chemists, computational biologists, pharmaceutical scientists, and professionals working in academia, research organizations, and the pharmaceutical and biotechnology industries. We sincerely hope that this volume will encourage interdisciplinary collaboration, inspire innovative research, and contribute to the advancement of molecular sciences for the benefit of global healthcare.