Frontiers In Computational Chemistry
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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 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 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 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
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Author : Zaheer-Ul-Haq Qasmi
language : en
Publisher:
Release Date : 2015
Frontiers In Computational Chemistry written by Zaheer-Ul-Haq Qasmi and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with Electronic book categories.
Annotation Computational chemistry is a very diverse field spanning from the development and application of linear free energy relationships (QSAR, QSPR), to electronic structure calculations, molecular dynamics simulations, and to solving coupled differential equations (e.g. drug metabolism). 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 first volume this eBook series brings together eight different articles detailing the application of computational methods towards drug design.
Frontiers In Computational Chemistry Volume 5
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Author : Zaheer Ul-Haq Qasmi
language : en
Publisher:
Release Date : 2020-09-11
Frontiers In Computational Chemistry Volume 5 written by Zaheer Ul-Haq Qasmi and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-09-11 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 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
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Author : Zaheer Ul-Haq; Angela
language : en
Publisher:
Release Date : 2024-11-20
Frontiers In Computational Chemistry written by Zaheer Ul-Haq; Angela and has been published by 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. Readership: Students and researchers.
Application Of Optimization Algorithms In Chemistry
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Author : Jorge M. C. Marques
language : en
Publisher: Frontiers Media SA
Release Date : 2020-06-08
Application Of Optimization Algorithms In Chemistry written by Jorge M. C. Marques 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 2020-06-08 with categories.
This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.
Frontiers In Computational Chemistry
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Author : Zaheer Ul-Haq
language : en
Publisher: Bentham Science Publishers
Release Date : 2018-10-03
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 2018-10-03 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 fourth volume of this series features four chapters covering natural lead compounds, computer aided drug discovery methods in Parkinson’s Disease therapy, studies of aminoacyl tRNA synthetase inhibition in bacteria, computational modeling of halogen bonds in biological systems and molecular classification of caffeine and its metabolites.
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