
In-Silico Approaches to Macromolecular Chemistry
- 1st Edition - February 24, 2023
- Imprint: Elsevier
- Editors: Minu Elizabeth Thomas, Jince Thomas, Sabu Thomas, Haya Kornweitz
- Language: English
- Paperback ISBN:9 7 8 - 0 - 3 2 3 - 9 0 9 9 5 - 2
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 0 9 9 6 - 9
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of… Read more

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Request a sales quoteComputational 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
- Cover image
- Title page
- Table of Contents
- Copyright
- Contributors
- Chapter 1: Why are in silico approaches necessary for macromolecular chemistry?
- Abstract
- 1: Introduction
- 2: Importance of computational chemistry for macromolecular studies
- 3: Conclusion
- References
- Further reading
- Chapter 2: Multiscale theoretical tools for in silico macromolecular chemistry and engineering
- Abstract
- 1: Introduction
- 2: Molecular scale modeling
- 3: Microscale modeling
- 4: Mesoscale modeling
- 5: Macro-scale modeling
- 6: Impact of previous scales on material level
- 7: Conclusions and summary of in silico tools
- References
- Chapter 3: Macromolecular chemistry: An introduction
- Abstract
- 1: Introduction
- 2: Macromolecules chemistry
- 3: Proteins
- 4: Nucleic acids
- 5: Polymers
- 6: Lipids and fatty acids
- 7: Carbohydrates
- 8: Summary
- References
- Chapter 4: In silico approaches for carbohydrates
- Abstract
- 1: Introduction
- 2: Selected in silico methods for carbohydrates
- 3: Conclusions
- References
- Chapter 5: In silico approaches for lipids: Interactions of membrane-active agents with lipids
- Abstract
- 1: Introduction
- 2: Lipid structures and classifications
- 3: Lipids interact with membrane-bound agents
- 4: In silico numerical computation addressing the energetics of drugs in membranes
- 5: In silico MD simulations detecting energies of the drug-lipid interactions
- 6: Universal probability functions on drug-target interactions revealed by the in silico experimental results
- 7: Conclusions
- References
- Chapter 6: In silico approaches and challenges for quantum chemical calculations on macromolecules
- Abstract
- 1: The computational scaling bottleneck of quantum calculations on large molecules
- 2: An introduction to the kernel energy method as a solution to the computational scaling bottleneck
- 3: The lead-up to the kernel energy method formalism
- 4: The Kernel Energy Method (KEM)
- 5: The scaling of the Kernel Energy Method
- 6: Closing remarks
- References
- Chapter 7: Applications of in silico quantum chemical calculations to large systems: The Kernel Energy Method
- Abstract
- Acknowledgments
- 1: The challenges of in silico quantum calculations on large systems and a solution: The Kernel Energy Method (KEM)
- 2: Early successes of the Kernel Energy Method: Large biomolecules
- 3: The Kernel Energy Method and the calculation of response properties
- 4: The Kernel Energy Method and the calculation of properties of atoms in molecules
- 5: Closing remarks
- References
- Chapter 8: Computational genomics for understanding of DNA-DNA and protein-protein similarity
- Abstract
- Authors' contributions
- Funding
- Availability of data and materials
- Competing interests
- 1: Background
- 2: Indexing, query of reference sequence information and storage compression in sequence homology computation for local mapping and alignment
- 3: Algorithms for re-sequencing to indexed DNA as footprint reference
- 4: Amino acid substitution in modeling of evolutionary distance
- 5: Position-weighted matrix-based iterative methods for application to gapped sequence mapping in global alignment
- 6: Sequence binding affinity and position weight matrix for determination of transcription factor-sequence binding probability
- 7: Gapless position weight matrix application for determination of short sequence alignments
- 8: Genome walk clusters for modeling of restriction site or response element distribution
- 9: Expectation maximization for modeling of mRNA splice isoform variability, protein-protein alignment, or DNA-binding site enrichment
- 10: Model-based analysis of transcription factor binding response elements
- 11: Intergene base tropy normalization in determination of gene horizontal alignment
- 12: Genome assembly maps in arrangement of DNA segments
- 13: Advances in re-sequencing of proteome, DNA or RNA polymorphism mapping to phylogeny convergence
- 14: Conclusions
- References
- Chapter 9: In silico approaches to biomacromolecules through conformational dynamics and catalysis
- Abstract
- 1: Introduction
- 2: Methods
- 3: Case studies in biomacromolecules
- 4: Conclusion
- References
- Further reading
- Chapter 10: In silico approaches for olefin polymerization using transition metal catalyst systems
- Abstract
- 1: Introduction
- 2: Procatalyst
- 3: Activators and catalyst activation
- 4: Nature of active sites
- 5: Olefin polymerization mechanism
- 6: Conclusion
- References
- Chapter 11: In silico approaches for elastomers
- Abstract
- 1: Introduction
- 2: In silico approaches
- 3: Case studies
- 4: Concluding remarks
- References
- Chapter 12: In silico approaches for aerogel
- Abstract
- Acknowledgments
- 1: Introduction
- 2: Atomic scale
- 3: Nanoscale
- 4: Mesoscale and beyond
- 5: Conclusions and future perspectives
- References
- Chapter 13: In silico approaches for xenobiotic polymers and their degradation mechanism
- Abstract
- 1: Introduction
- 2: In silico application of organic and inorganic-based compounds as a source of xenobiotic pollution in the environment
- 3: Application of molecular dynamics simulation of enzymes for bioremediation of xenobiotic polymers
- 4: Application of molecular docking and catalysis simulation of enzymes for bioremediation of xenobiotic polymers
- 5: Application of numerous in silico techniques and modes of action involved in the bioremediation and degradation pathways prediction using current resources for these xenobiotic polymers
- 6: Conclusion and future recommendation
- References
- Chapter 14: In silico approaches for polymeric nanocomposites
- Abstract
- Acknowledgments
- 1: Introduction
- 2: Establishing the structure-property-processing relationship by molecular simulations
- 3: Concluding remarks
- References
- Chapter 15: In silico studies of macromolecules as sensors
- Abstract
- 1: Introduction
- 2: Materials and methods
- 3: Results
- 4: Conclusions
- References
- Chapter 16: Are computational approaches critically important for solving real-world problems?
- Abstract
- 1: Introduction
- 2: Methods often used in in silica research of macromolecules
- 3: Real-world problems studied using in silico research in the last 30 years
- 4: Conclusion
- References
- Further reading
- Appendix: Mathematical descriptions and methods used in the in silico macromolecular analysis
- A: Vectors
- B: Complex numbers
- C: Matrices and determinants
- D: Probability
- E: Calculus
- F: Differential equation
- G: Power series
- Index
- Edition: 1
- Published: February 24, 2023
- No. of pages (Paperback): 624
- No. of pages (eBook): 624
- Imprint: Elsevier
- Language: English
- Paperback ISBN: 9780323909952
- eBook ISBN: 9780323909969
MT
Minu Elizabeth Thomas
JT
Jince Thomas
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.
ST
Sabu Thomas
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.
HK