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.
1. Chapter 3 : Macromolecular chemistry: An introduction - p. Page 52 2. Chapter 4 : In silico approaches for carbohydrates - p. Page 116 3. Chapter 5 : In silico approaches for lipids: Interactions of membrane-active agents with lipids - p. Page 151 4. Chapter 6 : In silico approaches and challenges for quantum chemical calculations on macromolecules - p. Page 181 5. Chapter 7 : Applications of in silico quantum chemical calculations to large systems: The Kernel Energy Method - p. Page 194 6. Chapter 8 : Computational genomics for understanding of DNA-DNA and protein-protein similarity - p. Page 213 7. Chapter 9 : In silico approaches to biomacromolecules through conformational dynamics and catalysis - p. Page 257 8. Chapter 10 : In silico approaches for olefin polymerization using transition metal catalyst systems - p. Page 302 9. Chapter 11 : In silico approaches for elastomers - p. Page 340 10. Chapter 12 : In silico approaches for aerogel - p. Page 390 11. Chapter 13 : In silico approaches for xenobiotic polymers and their degradation mechanism - p. Page 466 12. Chapter 14 : In silico approaches for polymeric nanocomposites - p. Page 493 13. Chapter 15 : In silico studies of macromolecules as sensors - p. Page 526 14. Chapter 16 : Are computational approaches critically important for solving real-world problems? - p. Page 560 15. Appendix : Mathematical descriptions and methods used in the in silico macromolecular analysis - p. Page 579 16. Index - p. Page 597
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.
1. Chapter 3 : Macromolecular chemistry: An introduction - p. Page 52 2. Chapter 4 : In silico approaches for carbohydrates - p. Page 116 3. Chapter 5 : In silico approaches for lipids: Interactions of membrane-active agents with lipids - p. Page 151 4. Chapter 6 : In silico approaches and challenges for quantum chemical calculations on macromolecules - p. Page 181 5. Chapter 7 : Applications of in silico quantum chemical calculations to large systems: The Kernel Energy Method - p. Page 194 6. Chapter 8 : Computational genomics for understanding of DNA-DNA and protein-protein similarity - p. Page 213 7. Chapter 9 : In silico approaches to biomacromolecules through conformational dynamics and catalysis - p. Page 257 8. Chapter 10 : In silico approaches for olefin polymerization using transition metal catalyst systems - p. Page 302 9. Chapter 11 : In silico approaches for elastomers - p. Page 340 10. Chapter 12 : In silico approaches for aerogel - p. Page 390 11. Chapter 13 : In silico approaches for xenobiotic polymers and their degradation mechanism - p. Page 466 12. Chapter 14 : In silico approaches for polymeric nanocomposites - p. Page 493 13. Chapter 15 : In silico studies of macromolecules as sensors - p. Page 526 14. Chapter 16 : Are computational approaches critically important for solving real-world problems? - p. Page 560 15. Appendix : Mathematical descriptions and methods used in the in silico macromolecular analysis - p. Page 579 16. Index - p. Page 597
