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Computational Methods for Molecular Modelling and Docking book cover

1st Edition

Computational Methods for Molecular Modelling and Docking

Edited By Arup Kumar Ghosh, Suban Kumar Sahoo Copyright 2027
360 Pages 37 Color & 10 B/W Illustrations
by Jenny Stanford Publishing

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... Read more

1.  Introduction to Computational Chemistry

Srusty Jarupula, Suban K. Sahoo, and Arup Kumar Ghosh

2. A Molecular Modelling Approach to Condensed Phase Chemical Dynamics Simulations

Manju Siyaram Yadav, Ankita Agarwal, Sk. Samir Ahamed, and Amit Kumar Paul

3. Molecular Docking and Dynamics: Insights into Drug Discovery and Development

Mittal Thakkar, Dhaval Patel, Mukul Jain, Nil Patil, and Rupal Dhariwal

4. Molecular Modelling and Docking Approaches to Study Biomolecular Interactions

Sana Quraishi, Amarjyoti Mondal, Surendra Nath Barman, and Atanu Singha Roy

5. Computational Drug Development Studies Against SARS-CoV-2 Spike (S) Protein: A Novel Case Study with Peptidomimetic Molecules

Prabuddha Bhattacharya, Ritam Maharana, and Sourish Das

6. In silico Strategies to Combat COVID-19 Using Docking Simulations

Dipanjan Guha and Angshuman Bagchi

7. Role of Computational Methodologies to Find Better Potent Inhibitors Against Several Fatal Diseases: A Multi-Targeted Drug Repurposing Approach

Sourav Majumdar and Anup Pramanik

 

Biography

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 (DFT, molecular docking, and dynamics), synthetic coordination chemistry, and studies of metal complexes.

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