Molecular Docking for Computer-Aided Drug Design
Molecular Docking for Computer-Aided Drug Design

Author: Mohane S. Coumar

Publisher: Academic Press

Published: 2021-02-17

Total Pages: 522

ISBN-13: 0128223138

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Molecular Docking for Computer-Aided Drug Design: Fundamentals, Techniques, Resources and Applications offers in-depth coverage on the use of molecular docking for drug design. The book is divided into three main sections that cover basic techniques, tools, web servers and applications. It is an essential reference for students and researchers involved in drug design and discovery. - Covers the latest information and state-of-the-art trends in structure-based drug design methodologies - Includes case studies that complement learning - Consolidates fundamental concepts and current practice of molecular docking into one convenient resource

Covalent Materials and Hybrids
Covalent Materials and Hybrids

Author: Bishnu P Biswal

Publisher: Royal Society of Chemistry

Published: 2023-08-11

Total Pages: 528

ISBN-13: 1839169664

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Moving through the historical evolution of traditional amorphous 1D organic polymers to crystalline 3D networks, through 0D molecular cages and 2D frameworks, this book takes the reader on a journey on how covalently bonded materials and their hybrids can change the material world through applications relevant to energy, water and the environment. Looking at future demands from the materials that we use, strong, heavy and thermodynamically stable metals have been independently taken over by carbon allotropes and analogous materials. Equipment and instruments are becoming smaller and lighter, with research driving towards future organic materials with advanced physical, chemical, mechanical and optoelectronic properties. This book classifies and touches on every aspect of polymeric material chemistry, advanced characterizations and emerging reticular chemistry, especially organic porous materials, their design, synthesis, structure and built-in functions. The design, synthesis, structure, characterization, and properties of carbon rich framework materials are systematically reviewed to provide key information of the entire field. Arranged in chronological order to show changes made in ideas and strategies in developing these covalently framed materials to meet modern requirements, chapters cover linear polymers, organic cages, fullerene, carbon nanotubes, graphene and graphite, porous organic polymers, 2D- and 3D-covalent organic frameworks, and their hybrids. This book is an ideal introduction for students wanting to pursue this emerging field and gain knowledge on polymers and advanced organic materials. It will also update current researchers on recent developments, explored properties, and arising challenges of covalent materials.

Advanced Computational Approaches to Biomedical Engineering
Advanced Computational Approaches to Biomedical Engineering

Author: Punam K. Saha

Publisher: Springer Science & Business Media

Published: 2014-01-23

Total Pages: 224

ISBN-13: 3642415393

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There has been rapid growth in biomedical engineering in recent decades, given advancements in medical imaging and physiological modelling and sensing systems, coupled with immense growth in computational and network technology, analytic approaches, visualization and virtual-reality, man-machine interaction and automation. Biomedical engineering involves applying engineering principles to the medical and biological sciences and it comprises several topics including biomedicine, medical imaging, physiological modelling and sensing, instrumentation, real-time systems, automation and control, signal processing, image reconstruction, processing and analysis, pattern recognition, and biomechanics. It holds great promise for the diagnosis and treatment of complex medical conditions, in particular, as we can now target direct clinical applications, research and development in biomedical engineering is helping us to develop innovative implants and prosthetics, create new medical imaging technologies and improve tools and techniques for the detection, prevention and treatment of diseases. The contributing authors in this edited book present representative surveys of advances in their respective fields, focusing in particular on techniques for the analysis of complex biomedical data. The book will be a useful reference for graduate students, researchers and industrial practitioners in computer science, biomedical engineering, and computational and molecular biology.

Modeling in Computational Biology and Biomedicine
Modeling in Computational Biology and Biomedicine

Author: Frédéric Cazals

Publisher: Springer Science & Business Media

Published: 2012-11-06

Total Pages: 333

ISBN-13: 364231208X

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Computational biology, mathematical biology, biology and biomedicine are currently undergoing spectacular progresses due to a synergy between technological advances and inputs from physics, chemistry, mathematics, statistics and computer science. The goal of this book is to evidence this synergy by describing selected developments in the following fields: bioinformatics, biomedicine and neuroscience. This work is unique in two respects - first, by the variety and scales of systems studied and second, by its presentation: Each chapter provides the biological or medical context, follows up with mathematical or algorithmic developments triggered by a specific problem and concludes with one or two success stories, namely new insights gained thanks to these methodological developments. It also highlights some unsolved and outstanding theoretical questions, with a potentially high impact on these disciplines. Two communities will be particularly interested in this book. The first one is the vast community of applied mathematicians and computer scientists, whose interests should be captured by the added value generated by the application of advanced concepts and algorithms to challenging biological or medical problems. The second is the equally vast community of biologists. Whether scientists or engineers, they will find in this book a clear and self-contained account of concepts and techniques from mathematics and computer science, together with success stories on their favorite systems. The variety of systems described represents a panoply of complementary conceptual tools. On a practical level, the resources listed at the end of each chapter (databases, software) offer invaluable support for getting started on a specific topic in the fields of biomedicine, bioinformatics and neuroscience.

Computational Studies
Computational Studies

Author: Ambrish Kumar Srivastava

Publisher: CRC Press

Published: 2024-08-06

Total Pages: 293

ISBN-13: 1040099815

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The book covers a diverse range of topics based on computational studies, including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules, including biologically relevant molecules and liquid crystals and various aspects of superatomic clusters including superalkalis and superhalogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease and integrase. Features: Includes first principle methods, density functional theory, as well as molecular dynamics simulations. Explores quantum chemical studies on several molecules. Gives readers an overview of the power of computation. Discusses superatomic clusters, superalkalis, and superhalogens. Covers themes from molecules, clusters, materials, as well as biophysical systems. This book is aimed at researchers and graduate students in materials science and computational and theoretical chemistry.

Biomacromolecules
Biomacromolecules

Author: C. Stan Tsai

Publisher: John Wiley & Sons

Published: 2007-01-16

Total Pages: 770

ISBN-13: 0470080116

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This book provides an integrated treatment of the structure and function of nucleic acids, proteins, and glycans, including thorough coverage of relevant computational biochemistry. The text begins with an introduction to the biomacromolecules, followed by discussion of methods of isolation and purification, physiochemical and biochemical properties, and structural characteristics. The next section of the book deals with sequence analysis, analysis of conformation using spectroscopy, chemical synthesis, and computational approaches. The following chapters discuss biomolecular interactions, enzyme action, gene transmission, signal transduction, and biomacromolecular informatics. The author concludes with presenting the latest findings in genomics, proteomics, glycomics, and biomacromolecular evolution. This text is an invaluable resource for research professionals wishing to move into genomics, proteomics, and glycomics research. It is also useful for students in biochemistry, molecular biology, bioengineering, biotechnology, and bioinformatics.