In-Silico Approaches to Macromolecular Chemistry

In-Silico Approaches to Macromolecular Chemistry

1st Edition - February 24, 2023

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  • Editors: Minu Thomas, Jince Thomas, Sabu Thomas, Haya Kornweitz
  • Paperback ISBN: 9780323909952
  • eBook ISBN: 9780323909969

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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.

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 them select the best approach for their specific 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: 624
  • Language: English
  • Copyright: © Elsevier 2023
  • Published: February 24, 2023
  • Imprint: Elsevier
  • Paperback ISBN: 9780323909952
  • eBook ISBN: 9780323909969

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

Prof. Sabu Thomas is one of India’s most renowned scientists known for his contributions in polymer science and nanotechnology. He is a scientist, administrator and a teacher of national and international students. He joined Cochin University of Science and Technology, India, to pursue his bachelor’s degree in polymer science and rubber technology. He went on to complete his Ph. D. at the Indian Institute of Technology, Kharagpur, India. After attaining industrial experience, he returned to Mahatma Gandhi University, India, as a lecturer. He currently serves as the Vice Chancellor of the Mahatma Gandhi University. He has guided over 116 Ph. D students. He has received several national and international awards for best researcher and is a member of numerous scientific bodies and committees. He has been honoured with honorary doctorates from University of South Brittany, France; University of Lorraine, France and Siberian Federal University, Russia. He has authored more than 1,200 research publications and 156 books. He has been ranked 114th in the list of the world’s best scientists (Stanford University, USA). He was also selected for the DST Nanomission award 2020. He received Honorary Professorship from Siberian Federal University in 2020. Last year he was honoured with C.N.R Rao Award Prize Lecture in Advanced Materials by Materials Research Society of India (MRSI). He was elected as the Foreign Fellow of the European Academy of Sciences (EurASc)-2019. In 2022 he was honoured the Bailey Medal Award and in 2021 was awarded the Kairali Lifetime Research Award 2021 by the Kerala government.

Affiliations and Expertise

Vice Chancellor, Mahatma Gandhi University, 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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