In-Silico Approaches to Macromolecular Chemistry

Minu Elizabeth Thomas, Jince Thomas, Sabu Thomas, Haya Kornweitz, Minu Elizabeth Thomas, Jince Thomas, Sabu Thomas, Haya Kornweitz

• Publisher: Elsevier
• Year: 2023
• Print ISBN: 9780323909952
• eBook ISBN: 9780323909969
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

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. - 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

Table of contents

• Cover
• Front Matter
• Table of Contents
• Copyright
• Contributors
• List of Illustrations
• List of Tables
• Chapter 1 : Why are in silico approaches necessary for macromolecular chemistry?
• Chapter 2 : Multiscale theoretical tools for in silico macromolecular chemistry and engineering
• Chapter 3 : Macromolecular chemistry: An introduction
• Chapter 4 : In silico approaches for carbohydrates
• Chapter 5 : In silico approaches for lipids: Interactions of membrane-active agents with lipids
• Chapter 6 : In silico approaches and challenges for quantum chemical calculations on macromolecules
• Chapter 7 : Applications of in silico quantum chemical calculations to large systems: The Kernel Energy Method
• Chapter 8 : Computational genomics for understanding of DNA-DNA and protein-protein similarity
• Chapter 9 : In silico approaches to biomacromolecules through conformational dynamics and catalysis
• Chapter 10 : In silico approaches for olefin polymerization using transition metal catalyst systems
• Chapter 11 : In silico approaches for elastomers
• Chapter 12 : In silico approaches for aerogel
• Chapter 13 : In silico approaches for xenobiotic polymers and their degradation mechanism
• Chapter 14 : In silico approaches for polymeric nanocomposites
• Chapter 15 : In silico studies of macromolecules as sensors
• Chapter 16 : Are computational approaches critically important for solving real-world problems?
• Appendix : Mathematical descriptions and methods used in the in silico macromolecular analysis
• Index
• A