In-silico Approaches to Macromolecular Chemistry

In-silico Approaches to Macromolecular Chemistry

1st Edition - August 1, 2022

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  • Editors: Minu Thomas, Jince Thomas, Sabu Thomas, Haya Kornweitz
  • Paperback ISBN: 9780323909952

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In Silico Approaches to Macromolecular Chemistry helps students, researchers and industry professionals gain a clear overview of the field, giving users the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. With applications across a broad range of areas, many different methods have been developed for exploring macromolecules in silico, making it difficult for researchers to select the most appropriate for their specific needs. Covering both biopolymers and synthetic polymers, this book 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.

Key Features

  • Highlights in silico studies of both bio and synthetic macromolecules in one book
  • Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules
  • Familiarizes readers with theoretical tools and software helping readers select the best approach for their needs


Upper-level graduates and researchers in the fields of computational chemistry, materials chemistry, polymer science and nanoscience across both academia and industry

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?

Product details

  • No. of pages: 510
  • Language: English
  • Copyright: © Elsevier 2022
  • Published: August 1, 2022
  • Imprint: Elsevier
  • Paperback ISBN: 9780323909952

About the Editors

Minu Thomas

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.

Affiliations and Expertise

Researcher, School of Chemical Sciences, Mahatma Gandhi University, Kerala, India

Jince Thomas

Jince Thomas is a Senior Research Fellow at the International and Inter University Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kerala, India. He has an MTech in Polymer Science and Technology and an MSc in Chemistry. Prior to taking up his current position, he also worked at the University of Tennessee Knoxville, USA. Jince’s research focuses on polymer blends, polymer nanocomposites, conductive and insulating polymer composites and biomaterials. He has authored multiple papers, three book chapters, and co-edited 2 books.

Affiliations and Expertise

Senior Research Fellow, International and Inter University Centre for Nanoscience and Nanotechnology, Mahatma Gandhi University, Kerala, India

Sabu Thomas

Professor Thomas is an outstanding leader with sustained international acclaims for his work in Nanoscience, Polymer Science and Engineering, Polymer Nanocomposites, Elastomers, Polymer Blends, Interpenetrating Polymer Networks, Polymer Membranes, Green Composites and Nanocomposites, Nanomedicine and Green Nanotechnology. Dr. Thomas’s ground-breaking inventions in polymer nanocomposites, polymer blends, green bionanotechnological and nano-biomedical sciences, have made transformative differences in the development of new materials for biomedical, automotive, space, and housing fields. Professor Thomas has published over 1000 peer reviewed research papers, reviews and book chapters. He has co-edited 150 books published by Royal Society, Wiley, Woodhead, Elsevier, CRC Press, Springer, and Nova Science. He is the inventor of 16 patents.

Affiliations and Expertise

Vice Chancellor and Full Professor, Mahatma Gandhi University, Kottayam, Kerala, India

Haya Kornweitz

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).

Affiliations and Expertise

Head of the Department of Chemical Sciences, Airel University, Israel

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