Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches.
Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies.
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Table of Contents
1. Why Are In-silico Approaches Necessary for Macromolecular Chemistry?2. Theoretical tools for In-silico Macromolecular Chemistry
3. Macromolecular Chemistry: An Introduction
4. In-silico Approaches for Carbohydrates
5. In-silico Approaches for Lipids
6. In-silico Approaches for Proteins
7. In-silico Approaches for Nucleic acids
8. Contribution of Computational Genomics Research to the Real World
9. In-silico Approaches for Olefinic polymers
10. In-silico Approaches for Halopolymers
11. In-silico Approaches for Elastomers
12. In-silico Approaches for Aerogel
13. In-silico Approaches for Xenobiotic Polymers and their Degradation Mechanism
14. In-silico Approaches for Polymeric Composites
15. In-silico studies of Macromolecules as Sensors
16. Are Computational Approaches Critically Important for Solving Real-World Problems?
Authors
Minu Elizabeth Thomas Researcher, School of Chemical Sciences, Mahatma Gandhi University, Kerala, India. Minu Elizabeth Thomas is a researcher with the division of physical chemistry at Mahatma Gandhi University. She has particular expertise in the field of computational chemistry, using quantum chemistry methods to model and analyze the characteristics and properties of molecular structures. She has authored 3 publications. Jince Thomas Postdoctoral Fellow in the Department of Mechanical and Industrial Engineering at the University of Toronto, Canada. Dr. Jince Thomas is currently a Postdoctoral Fellow in the Department of Mechanical and Industrial Engineering at the University of Toronto, Canada. He previously served as an Assistant Professor (on contract) at the International and Inter- University Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kerala, India, where he was later awarded the Chief Minister's Nava Kerala Postdoctoral Fellowship. He earned his Ph.D. in Chemistry from Mahatma Gandhi University. Dr. Thomas has contributed to a collaborative Indo- Malaysian research program with Universiti Teknologi MARA, Malaysia, and has held visiting research positions at Ariel University in Israel and the University of Tennessee, Knoxville, USA. He is the author and co- author of numerous peer- reviewed journal articles, book chapters, and edited volumes. His research focuses on polymeric membranes,electrolytes, polymer nanocomposites, and electrochemical energy systems, with a strong focus on computational simulations to support materials design and performance evaluation Sabu Thomas Mahatma Gandhi University, Kottayam, Kerala, India; Department of Physics and Electronics, Christ University, Bangalore, India; Center of Excellence in Polymeric Materials for Medical Practice Devices, Department of Chemical Engineering, Faculty of Engineering, Chulalongkorn University, Bangkok, Thailand; TrEST Research Park, Trivandrum, Kerala, India. Prof. Sabu Thomas is a globally renowned scientist and one of the leading researchers in polymer science and nanotechnology. He currently serves as Professor of Polymer Science & Engineering and was the former Vice Chancellor of Mahatma Gandhi University, Kerala, India. Prof. Thomas is internationally recognized for his pioneering work on polymer blends, nanocomposites, green materials, and sustainable polymers. Haya Kornweitz Head of the Department of Chemical Sciences, Airel University, Israel. Prof. Haya Kornweitz is head of the Department of Chemical Science at Airel University, Israel. She has expertise in the fields of Computational Chemistry (molecular and solid state), Theoretical chemistry and Molecular dynamics, studying the geometry and thermodynamics of molecules and exploring the mechanisms of considered reactions. Prof Kornweitz has published 42 papers in the field and was?an editor of two journal special issues?(J. Coord. Chem.?and in?Israel Journal of Chemistry).
