Computational Methods for Molecular Modelling and Docking

Computational chemistry is a fast-growing field, and computational tools are used in diverse areas, such as drug design and discovery, catalysis, materials science, and bioinformatics. The tools of computational chemistry, such as molecular mechanics, density functional theory, ab initio and semi-empirical methods, and molecular docking and dynamics, are being widely used for molecular modelling to calculate molecular geometries, electronic and thermodynamic properties, kinetics and transition states, spectra, and several other properties. With the advancement of computational technologies and the availability of user-friendly software, the ease with which computational calculations can be done even without any knowledge of the underlying principles has attracted people, including theoreticians working in other fields, to start using computational chemistry. Nevertheless, it becomes very important for a researcher to understand what computational methods can predict and what they cannot. Hence, some basic theoretical knowledge is essential for utilizing the various tools of computational chemistry to reduce the computational time and computational search space and refine their results. This book provides a basic understanding as well as relevant examples in the field of molecular modelling and docking, which will benefit a wide range of readers, including students (undergraduate, graduate, and post-graduate), new researchers, established scientists, and academicians.

Arup Kumar Ghosh is an assistant professor at Sardar Vallabhbhai National Institute of Technology (SVNIT), India. His research areas include molecular spectroscopy, environmental chemistry, atmospheric chemistry, and photochemistry. His expertise in computational chemistry includes the study of molecular complexes in the ground, excited, and ionic states. Dr Ghosh is also involved in the identification and study of advanced materials through various computational methods. He has authored multiple research papers and book chapters.

Suban K. Sahoo is an associate professor in the Department of Chemistry, SVNIT, and has more than 20 years of experience in teaching and research. He was a visiting professor at the University of Cagliari, Italy, in 2009 and Kyungpuk National University, South Korea in 2015 and 2019. He is a recipient of the Young Scientist Award by the Punjab Academy of Sciences (2004) and the Orissa Chemical Society (2009). Dr Sahoo has published more than 275 papers in various reputed international and national journals, 5 edited books, and more than 21 book chapters. The New Journal of Chemistry (RSC) considered him an “Emerging Investigator 2021.” He is also listed among the top 2% researchers of the world by Stanford University and Elsevier. His research interests include fluorescent materials, optical chemosensors, supramolecular host-guest chemistry, sensors based on functionalized nanomaterials, computational chemistry, synthetic coordination chemistry, and studies of metal complexes.