Frontiers In Computational Chemistry Volume 6
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Frontiers In Computational Chemistry Volume 6
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Author : Zaheer Ul-Haq
language : en
Publisher: Bentham Science Publishers
Release Date : 2022-09-08
Frontiers In Computational Chemistry Volume 6 written by Zaheer Ul-Haq and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-08 with Science categories.
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design: 1. Computer-aided molecular design in computational chemistry 2. The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery 3. Molecular dynamics applied to discover antiviral agents 4. Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria 5. Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research 6. Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance
Frontiers In Computational Chemistry
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Author : Zaheer Ul-Haq
language : en
Publisher: Bentham Science Publishers
Release Date : 2022-09-08
Frontiers In Computational Chemistry written by Zaheer Ul-Haq and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-09-08 with categories.
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The sixth volume of this series features these six different perspectives on the application of computational chemistry in rational drug design: 1.Computer-aided molecular design in computational chemistry 2.The role of ensemble conformational sampling using molecular docking & dynamics in drug discovery 3.Molecular dynamics applied to discover antiviral agents 4.Pharmacophore modeling approach in drug discovery against the tropical infectious disease malaria 5.Advances in computational network pharmacology for Traditional Chinese Medicine (TCM) research 6.Progress in electronic-structure based computational methods: from small molecules to large molecular systems of biological significance
Frontiers In Computational Chemistry Volume 5
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Author : Zaheer-Ul-Haq
language : en
Publisher: Bentham Science Publishers
Release Date : 2020-09-11
Frontiers In Computational Chemistry Volume 5 written by Zaheer-Ul-Haq and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-11 with Science categories.
Frontiers in Computational Chemistry presents contemporary research on molecular modeling techniques used in drug discovery and the drug development process: computer aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. The fifth volume of this series features these six chapters: - Recent Advances and Role of Computational Chemistry in Drug Designing and Development on Viral Diseases - Molecular Modeling Applied to Design of Cysteine Protease Inhibitors – A Powerful Tool for the Identification of Hit Compounds Against Neglected Tropical Diseases - Application of Systems Biology Methods in Understanding the Molecular Mechanism of Signalling Pathways in the Eukaryotic System - Implementation of the Molecular Electrostatic Potential over GPUs: Large Systems as Main Target - Molecular Electron Density Theory: A New Theoretical Outlook on Organic Chemistry - Frontier Molecular Orbital Approach to the Cycloaddition Reactions
Frontiers In Computational Chemistry Volume 7
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Author : Zaheer Ul-Haq
language : en
Publisher: Bentham Science Publishers
Release Date : 2024-11-20
Frontiers In Computational Chemistry Volume 7 written by Zaheer Ul-Haq and has been published by Bentham Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-11-20 with Science categories.
Frontiers in Computational Chemistry (Volume 7) offers a comprehensive overview of the latest advances in molecular modeling techniques for drug discovery and development. This book focuses on key computational approaches such as rational drug design, adsorption studies, quantum mechanical calculations, and molecular interactions in drug development. It provides insights into lead generation, optimization, and the creation of novel chemical entities targeting various biological mechanisms, including inflammation. The chapters explore modern computational tools and their applications, particularly in low and middle-income countries (LMICs). The book is essential for researchers, academics, and professionals in computational chemistry, molecular modeling, and pharmaceutical sciences.Students and researchers.
Frontiers In Computational Chemistry Volume 2
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Author : Zaheer Ul-Haq
language : en
Publisher: Elsevier
Release Date : 2015-12-16
Frontiers In Computational Chemistry Volume 2 written by Zaheer Ul-Haq and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-12-16 with Science categories.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 2, the authors continue the compendium with nine additional perspectives in the application of computational methods towards drug design. This volume covers an array of subjects from modern hardware advances that accelerate new antibacterial peptide identification, electronic structure methods that explain how singlet oxygen damages DNA, to QSAR model validation, the application of DFT and DFRT methods on understanding the action of nitrogen mustards, the design of novel prodrugs using molecular mechanics and molecular orbital methods, computational simulations of lipid bilayers, high throughput screening methods, and more. - Brings together a wide range of research into a single collection to help researchers keep up with new methods - Uniquely focuses on computational chemistry approaches that can accelerate drug design - Makes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics
Frontiers In Computational Chemistry Volume 1
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Author : Zaheer Ul-Haq
language : en
Publisher: Elsevier
Release Date : 2015-12-14
Frontiers In Computational Chemistry Volume 1 written by Zaheer Ul-Haq and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-12-14 with Science categories.
Frontiers in Computational Chemistry, originally published by Bentham and now distributed by Elsevier, presents the latest research findings and methods in the diverse field of computational chemistry, focusing on molecular modeling techniques used in drug discovery and the drug development process. This includes computer-aided molecular design, drug discovery and development, lead generation, lead optimization, database management, computer and molecular graphics, and the development of new computational methods or efficient algorithms for the simulation of chemical phenomena including analyses of biological activity. In Volume 1, the leading researchers in the field have collected eight different perspectives in the application of computational methods towards drug design to provide an up-to-date rendering of the current field. This volume covers a variety of topics from G protein-coupled receptors, to the use of cheminformatics and bioinformatics, computational tools such as Molecular Mechanics Poisson-Boltzmann Surface Area, protein-protein interactions, the use of computational methods on large biological data sets, various computational methods used to identify pharmaceutically relevant targets, and more. - Brings together a wide range of research into a single collection to help researchers keep up with new methods - Uniquely focuses on computational chemistry approaches that can accelerate drug design - Makes a solid connection between experiment and computation and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics, with particular focus on the integration of computational methods with experimental data
Virtual Drug Design
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Author : Daniela Schuster
language : en
Publisher: Frontiers Media SA
Release Date : 2020-01-13
Virtual Drug Design written by Daniela Schuster and has been published by Frontiers Media SA this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-01-13 with categories.
In the current drug research environment in academia and industry, cheminformatics and virtual screening methods are well established and integrated tools. Computational tools are used to predict a compound’s 3D structure, the 3D structure and function of a pharmacological target, ligand-target interactions, binding energies, and other factors essential for a successful drug. This includes molecular properties such as solubility, logP value, susceptibility to metabolism, cell permeation, blood brain barrier permeation, interaction with drug transporters and potential off-target effects. Given that approximately 40 million unique compounds are readily available for purchase, such computational modeling and filtering tools are essential to support the drug discovery and development process. The aim of all these calculations is to focus experimental efforts on the most promising candidates and exclude problematic compounds early in the project. In this Research Topic on virtual activity predictions, we cover several aspects of this research area such as historical perspectives, data sources, ligand treatment, virtual screening methods, hit list handling and filtering.
Advances In Quantum Chemistry
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Author :
language : en
Publisher: Academic Press
Release Date : 1992-04-08
Advances In Quantum Chemistry written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992-04-08 with Science categories.
Advances in Quantum Chemistry
Reviews In Computational Chemistry Volume 17
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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2003-05-08
Reviews In Computational Chemistry Volume 17 written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-05-08 with Science categories.
Computational chemistry is increasingly used in most areas of molecular science including organic, inorganic, medicinal, biological, physical, and analytical chemistry. Researchers in these fields who do molecular modelling need to understand and stay current with recent developments. This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Two chapters focus on molecular docking, one of which relates to drug discovery and cheminformatics and the other to proteomics. In addition, this volume contains tutorials on spin-orbit coupling and cellular automata modeling, as well as an extensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry."—JOURNAL OF MOLECULAR GRAPHICS AND MODELLING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)."—JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Reviews In Computational Chemistry Volume 31
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Author : Abby L. Parrill
language : en
Publisher: John Wiley & Sons
Release Date : 2018-10-25
Reviews In Computational Chemistry Volume 31 written by Abby L. Parrill and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-25 with Science categories.
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics