In-Silico Approaches to Macromolecular Chemistry
In-Silico Approaches to Macromolecular Chemistry

Author: Minu Elizabeth Thomas

Publisher: Elsevier

Published: 2023-02-28

Total Pages: 628

ISBN-13: 0323909965

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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. 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

Quantum Crystallography
Quantum Crystallography

Author: Chérif Matta

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2023-09-05

Total Pages: 265

ISBN-13: 3110565714

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Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.

In Silico Approaches in Drug Design
In Silico Approaches in Drug Design

Author: Osvaldo Santos Filho

Publisher: Mdpi AG

Published: 2022-10-24

Total Pages: 0

ISBN-13: 9783036553849

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This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are crucial in the early stages of drug design, such as planning more efficient and economic synthetic routes for chemical administration, screening of huge databases, as well as proposing hypotheses for probable mechanisms of action of drugs in macromolecular targets. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data mining, computational molecular simulations through classical mechanics and quantum mechanics, molecular docking, chemoinformatics, applied mathematics, and biostatistics.

In Silico Approaches in Drug Design
In Silico Approaches in Drug Design

Author: Osvaldo Santos-Filho

Publisher:

Published: 2022

Total Pages: 0

ISBN-13: 9783036553832

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This reprint is a collection of 31 original papers and four reviews, published from 2021 to 2022, focused on the application of a wide range of computational tools in medicinal chemistry projects: from molecular docking to artificial intelligence approaches. Applications of in silico tools are crucial in the early stages of drug design, such as planning more efficient and economic synthetic routes for chemical administration, screening of huge databases, as well as proposing hypotheses for probable mechanisms of action of drugs in macromolecular targets. Such endeavors are extremely complex and require the usage of modern and sophisticated approaches, such as artificial intelligence, data mining, computational molecular simulations through classical mechanics and quantum mechanics, molecular docking, chemoinformatics, applied mathematics, and biostatistics.

Macromolecular Chemistry—9
Macromolecular Chemistry—9

Author: L. C. Cross

Publisher: Elsevier

Published: 2013-10-22

Total Pages: 292

ISBN-13: 1483284778

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Macromolecular Chemistry—9 provides information pertinent to the fundamental aspects of macromolecular chemistry. This book discusses the structure, properties, morphology, chemical reactions, and compatibility of polymers. Organized into 16 chapters, this book begins with an overview of the methods for the determination of polymer compatibility by means of the mutual solvent method and a light-scattering technique. This text then examines certain urethane systems that are suitable for application in products usually made of black reinforced rubber with cord reinforcement. Other chapters consider polycyclotrimerization as a route to the synthesis of polymers of different structures containing carbo- or hetero-cyclic rings in the chain. This book discusses as well the separation of a binary organic liquid mixture by hyperfiltration. The final chapter deals with a model for the growth of crazes in the presence of liquids. This book is a valuable resource for chemists, scientists, mechanical engineers, researchers, and laboratory workers.

New Trends in Macromolecular and Supramolecular Chemistry for Biological Applications
New Trends in Macromolecular and Supramolecular Chemistry for Biological Applications

Author: Marc J.M. Abadie

Publisher: Springer Nature

Published: 2021-05-26

Total Pages: 371

ISBN-13: 3030574563

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This contributed volume applies the insights of supramolecular chemistry to biomedical applications such as ions/water transport through nano-scale channels, gene therapy, tissue engineering and drug delivery, to cite some of the major investigations.The challenge is to understand the mechanisms of transport through tissues particularly in the therapeutic treatment of a disease where the active drug must be delivered directly to diseased cells without affecting healthy cells. As a result, smaller quantities of active substances can be used to treat the disease. Another interest concerns new ways to administer gene therapy. If genes are often delivered to their target cells by adapted viruses, the supramolecular non-viral ‘vectors’ using dynamic nano-frameworks and nano-structures are presented. In addition, it is important to reconstruct damaged tissues by mimicking natural processes in cells and polymers, such as tissue engineering and self-healing. Different options are here discussed: e.g. hydrogels based on chitosan, a carbohydrate polymer, are proving especially promising for tissue engineering and drug delivery. For controlled delivery of drugs or other biologically active compounds, hydrogels sensitive to the most important stimuli in the human body, such as temperature, pH, ionic strength, glucose and biomolecules released by the organism in pathological conditions have been developed. Finally, to assist and validate the experimental studies, computer modelling and simulations of large-sized molecular structures and systems using different molecular dynamics and quantum mechanical techniques are developed based on the experimental and chemistry synthesis. This book is of great interest for graduate students, researchers and health professionals interested in acquiring a better understanding of the mechanisms of medical treatments. In addition, it provides numerous tools to develop better therapies for human diseases.