In Silico Chemistry and Biology

In Silico Chemistry and Biology
Author: Girish Kumar Gupta
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 210
Release: 2022-05-09
Genre: Science
ISBN: 3110493950

In Silico Chemistry and Biology: Current and Future Prospects provides a compact overview on recent advances in this highly dynamic branch of chemistry. Various methods of protein modelling and computer-assisted drug design are presented, including fragment- and ligand-based approaches. Many successful practical applications of these techniques are demonstrated. The authors also look to the future and describe the main challenges of the field.

Computational Quantum Chemistry

Computational Quantum Chemistry
Author: Joseph J W McDouall
Publisher: Royal Society of Chemistry
Total Pages: 252
Release: 2015-11-09
Genre: Science
ISBN: 1782625860

Computational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.

Natural Products

Natural Products
Author: Goutam Brahmachari
Publisher: Alpha Science International, Limited
Total Pages: 848
Release: 2009
Genre: Medical
ISBN:

Natural Products provides an insight into significant developments in some of the promising areas of natural products chemistry. Natural products are of great interest and promise in the present day research directed towards drug design and discovery. This book brings together leading scientists of the world, an overview of current discoveries and trends in this remarkable field. The topics, ranging from natural products chemistry and phytochemistry in their most basic form to molecular biology, pharmacology and in silico drug design, summarize years of extensive research in each area, and provide insight in the new themes of natural products research. The book serves as a valuable resource for researchers in their own fields to predict promising leads for developing pharmaceuticals to treat various ailments and disease manifestations; it also motivates young scientists to the dynamic field of bioactive natural products research.

Chemogenomics and Chemical Genetics

Chemogenomics and Chemical Genetics
Author: ERIC MARECHAL
Publisher: Springer Science & Business Media
Total Pages: 258
Release: 2011-06-21
Genre: Science
ISBN: 3642196152

Biological and chemical sciences have undergone an unprecedented transformation, reflected by the huge use of parallel and automated technologies in key fields such as genome sequencing, DNA chips, nanoscale functional biology or combinatorial chemistry. It is now possible to generate and store from tens of thousands to millions of new small molecules, based on enhanced chemical synthesis strategies. Automated screening of small molecules is one of the technologies that has revolutionized biology, first developed for the pharmaceutical industry and recently introduced in academic laboratories. High-throughput and high-content screening allow the identification of bioactive compounds in collections of molecules (chemical libraries), being effective on biological targets defined at various organisational scales, from proteins to cells to complete organisms. These bioactive molecules can be therapeutic drug candidates, molecules for biotech, diagnostic or agronomic applications, or tools for basic research. Handling a large number of biological (genomic and post-genomic), chemical and experimental information, screening approaches cannot be envisaged without any electronic storage and mathematical treatment of the data. “Chemogenomics and Chemical Genetics” is an introductory manual presenting methods and concepts making up the basis for this recent discipline. This book is dedicated to biologists, chemists and computer scientist beginners. It is organized in brief, illustrated chapters with practical examples. Clear definitions of biological, chemical and IT concepts are given in a glossary section to help readers who are not familiar with one of these disciplines. "Chemogenomics and Chemical Genetics" should therefore be helpful for students (from Bachelor's degree level), technological platform engineers, and researchers in biology, chemistry, bioinformatics, cheminformatics, both in biotech and academic laboratories.

Cold Chemistry

Cold Chemistry
Author: Olivier Dulieu
Publisher: Royal Society of Chemistry
Total Pages: 692
Release: 2017-12-06
Genre: Science
ISBN: 1788013557

Recent years have seen tremendous progress in research on cold and controlled molecular collisions, both in theory and in experiment. The advent of techniques to prepare cold and ultracold molecules and ions, to store them in optical lattices or in charged quasicristalline structures, and to use them in crossed or merged beam experiments have opened many new possibilities to study the most fundamental aspects of molecular interactions. At the same time, theoretical work has made progress in tackling these problems and accurately describing quantum effects in complex systems, and in proposing viable options to control chemical reactions at ultralow energies. Through tutorials on both the theoretical and experimental aspects of research in cold and ultracold molecular collisions, this book provides advanced undergraduate students, graduate students and researchers with the foundations needed to understand this exciting field.

Chemoinformatics and Computational Chemical Biology

Chemoinformatics and Computational Chemical Biology
Author: Jürgen Bajorath
Publisher: Humana Press
Total Pages: 588
Release: 2010-09-22
Genre: Science
ISBN: 9781607618386

Over the past years, the chem(o)informatics field has further evolved and new application areas have opened up, for example, in the broadly defined area of chemical biology. In Chemoinformatics and Computational Chemical Biology, leading investigators bring together a detailed series of reviews and methods including, among others, system-directed approaches using small molecules, the design of target-focused compound libraries, the study of molecular selectivity, and the systematic analysis of target-ligand interactions. Furthermore, the book delves into similarity methods, machine learning, probabilistic approaches, fragment-based methods, as well as topics that go beyond the current chemoinformatics spectrum, such as knowledge-based modeling of G protein-coupled receptor structures and computational design of siRNA libraries. As a volume in the highly successful Methods in Molecular BiologyTM series, this collection provides detailed descriptions and implementation advice that are exceedingly relevant for basic researchers and practitioners in this highly interdisciplinary research and development area. Cutting-edge and unambiguous, Chemoinformatics and Computational Chemical Biology serves as an ideal guide for experts and newcomers alike to this vital and dynamic field of study.

Computational Chemistry Methodology in Structural Biology and Materials Sciences

Computational Chemistry Methodology in Structural Biology and Materials Sciences
Author: Tanmoy Chakraborty
Publisher: CRC Press
Total Pages: 346
Release: 2017-10-03
Genre: Science
ISBN: 1351800361

Computational Chemistry Methodology in Structural Biology and Materials Sciences provides a selection of new research in theoretical and experimental chemistry, focusing on topics in the materials science and biological activity. Part 1, on Computational Chemistry Methodology in Biological Activity, of the book emphasizes presents new developments in the domain of theoretical and computational chemistry and its applications to bioactive molecules. It looks at various aspects of density functional theory and other issues. Part 2, on Computational Chemistry Methodology in Materials Science, presents informative new research on computational chemistry as applied to materials science. The wide range of topics regarding the application of theoretical and experimental chemistry and materials science and biological domain will be valuable in the context of addressing contemporary research problems.

Computational Modeling: From Chemistry To Materials To Biology - Proceedings Of The 25th Solvay Conference On Chemistry

Computational Modeling: From Chemistry To Materials To Biology - Proceedings Of The 25th Solvay Conference On Chemistry
Author: Kurt Wuthrich
Publisher: World Scientific
Total Pages: 372
Release: 2020-12-21
Genre: Science
ISBN: 9811228221

Chaired by K Wüthrich (Nobel Laureate in Chemistry, 2002) and co-chaired by B Weckhuysen, this by-invitation-only conference has gathered 39 participants — who are leaders in the field of computational modeling and its applications in Chemistry, Material Sciences and Biology. Highlights of the Conference Proceedings are short, prepared statements by all the participants and the records of lively discussions on the current and future perspectives in the field of computational modeling, from chemistry to materials to biology.

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences
Author: Navneet Sharma
Publisher: Academic Press
Total Pages: 514
Release: 2021-05-21
Genre: Medical
ISBN: 0128217472

Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences brings together two very important fields in pharmaceutical sciences that have been mostly seen as diverging from each other: chemoinformatics and bioinformatics. As developing drugs is an expensive and lengthy process, technology can improve the cost, efficiency and speed at which new drugs can be discovered and tested. This book presents some of the growing advancements of technology in the field of drug development and how the computational approaches explained here can reduce the financial and experimental burden of the drug discovery process. This book will be useful to pharmaceutical science researchers and students who need basic knowledge of computational techniques relevant to their projects. Bioscientists, bioinformaticians, computational scientists, and other stakeholders from industry and academia will also find this book helpful. - Provides practical information on how to choose and use appropriate computational tools - Presents the wide, intersecting fields of chemo-bio-informatics in an easily-accessible format - Explores the fundamentals of the emerging field of chemoinformatics and bioinformatics