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 Post-Doctoral Fellow, International and Inter University Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kerala, India.Dr. Jince Thomas is the Chief Minister's Nava Kerala Post-Doctoral Fellow at the International and Inter University Centre for Nanoscience and Nanotechnology at Mahatma Gandhi University in Kerala, India. Previously, he worked as an Assistant Professor on contract at the same institution. He earned his Ph.D. in Chemistry from Mahatma Gandhi University in 2022 under the guidance of Prof. Sabu Thomas. During 2016-2017, he worked as a project assistant on an Indo-Malaysian project in collaboration with University Technology Mara, Malaysia. Additionally, he was a visiting student at Ariel University in Israel and the University of Tennessee Knoxville, USA. Dr. Jince has contributed to numerous publications, book chapters, and edited books, with his research interests focused on polymeric membranes, electrolytes, polymer nanocomposites, and electrochemistry.
Sabu Thomas Professor, School of Energy Materials, Mahatma Gandhi University, India.Prof. Sabu Thomas is a Professor of Polymer Science and Engineering and the Director of the School of Energy Materials at Mahatma Gandhi University, India. Additionally, he is the Chairman of the Trivandrum Engineering Science & Technology Research Park (TrEST Research Park) in Thiruvananthapuram, India. He is the founder director of the International and Inter-university Centre for Nanoscience and Nanotechnology at Mahatma Gandhi University and the former Vice-Chancellor of the same institution.
Prof. Thomas is internationally recognized for his contributions to polymer science and engineering, with his research interests encompassing polymer nanocomposites, elastomers, polymer blends, interpenetrating polymer networks, polymer membranes, green composites, nanocomposites, nanomedicine, and green nanotechnology. His groundbreaking inventions in polymer nanocomposites, polymer blends, green bionanotechnology, and nano-biomedical sciences have significantly advanced the development of new materials for the automotive, space, housing, and biomedical fields. Dr. Thomas has been conferred with Honoris Causa (DSc) by the University of South Brittany, France.
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).
