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Frontiers In Computational Chemistry Volume 2
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Book Synopsis Frontiers in Computational Chemistry: Volume 2 by : Zaheer Ul-Haq
Download or read book Frontiers in Computational Chemistry: Volume 2 written by Zaheer Ul-Haq and published by Elsevier. This book was released on 2015-12-16 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Frontiers in Computational Chemistry: Volume 5 by : Zaheer-Ul-Haq
Download or read book Frontiers in Computational Chemistry: Volume 5 written by Zaheer-Ul-Haq and published by Bentham Science Publishers. This book was released on 2020-09-11 with total page 273 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Frontiers in Computational Chemistry Volume 5 by : Zaheer Ul-Haq Qasmi
Download or read book Frontiers in Computational Chemistry Volume 5 written by Zaheer Ul-Haq Qasmi and published by . This book was released on 2020-09-11 with total page 272 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Frontiers in Computational Chemistry by : Zaheer Ul-Haq
Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2018-10-03 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Frontiers in Computational Chemistry: Volume 6 by : Zaheer Ul-Haq
Download or read book Frontiers in Computational Chemistry: Volume 6 written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2022-09-08 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Frontiers in Computational Chemistry by : Zaheer-Ul-Haq Qasmi
Download or read book Frontiers in Computational Chemistry written by Zaheer-Ul-Haq Qasmi and published by . This book was released on 2017-01-01 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 optimizati
Book Synopsis Frontiers in Computational Chemistry by : Zaheer Ul-Haq
Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2017-02-22 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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 third volume of this series features four chapters covering in silico approaches to computer aided drug design, modeling of platinum and adjuvant anti-cancer drugs, allostery in proteins and studies on the theory of chemical space in electron systems.
Book Synopsis Reviews in Computational Chemistry, Volume 15 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 15 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
Book Synopsis Frontiers in Computational Chemistry by : Zaheer-Ul-Haq Qasmi
Download or read book Frontiers in Computational Chemistry written by Zaheer-Ul-Haq Qasmi and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Reviews in Computational Chemistry, Volume 22 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 22 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2006-02-10 with total page 391 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Reviews in Computational Chemistry, Volume 5 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 5 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt
Book Synopsis Frontiers in Computational Chemistry by : Zaheer Ul-Haq
Download or read book Frontiers in Computational Chemistry written by Zaheer Ul-Haq and published by Bentham Science Publishers. This book was released on 2022-09-08 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Reviews in Computational Chemistry, Volume 16 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 16 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free energy perturbation methods of practical usefulness in ligand design. From Reviews of the Series "This series spans all the subdisciplines in the field, from techniques to practical applications, and includes reviews from many of the acknowledged leaders in the field. the reviews cross many subdisciplines yet are both general enough to be of wide interest while including detailed information of use to workers in particular subdisciplines." -Journal of the American Chemical Society
Book Synopsis Reviews in Computational Chemistry, Volume 17 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 17 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2003-05-08 with total page 431 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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
Book Synopsis Frontiers of Quantum Chemistry by : Marek J. Wójcik
Download or read book Frontiers of Quantum Chemistry written by Marek J. Wójcik and published by Springer. This book was released on 2017-11-06 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: The purpose of this book is to convey to the worldwide scientific community the rapid and enthusiastic progress of state-of-the-art quantum chemistry. Quantum chemistry continues to grow with remarkable success particularly due to rapid progress in supercomputers. The usefulness of quantum chemistry is almost limitless. Its application covers not only physical chemistry but also organic and inorganic chemistry, physics, and life sciences. This book deals with all of these topics. Frontiers of Quantum Chemistry is closely related to the symposium of the same name held at Kwansei Gakuin University at Nishinomiya, Japan, in November 2015. The book's contributors, however, include not only invited speakers at the symposium but also many other distinguished scientists from wide areas of quantum chemistry around the world.
Book Synopsis Reviews in Computational Chemistry, Volume 2 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 2 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This second volume of the series 'Reviews in Computational Chemistry' explores new applications, new methodologies, and new perspectives. The topics covered include conformational analysis, protein folding, force field parameterizations, hydrogen bonding, charge distributions, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular orbital calculations, and quantitative structure-activity relationships (QSAR) using topological and electronic descriptors. A compendium of molecular modeling software will help users select the computational tools they need. Each chapter in 'Reviews in Computational Chemistry' serves as a brief tutorial for organic, physical, pharmaceutical, and biological chemists new to the field. Practitioners will be interested in the recent advances.
Book Synopsis Frontiers in Chemistry: Rising Stars by : Steve Suib
Download or read book Frontiers in Chemistry: Rising Stars written by Steve Suib and published by Frontiers Media SA. This book was released on 2020-04-17 with total page 910 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Frontiers in Chemistry Editorial Office team are delighted to present the inaugural “Frontiers in Chemistry: Rising Stars” article collection, showcasing the high-quality work of internationally recognized researchers in the early stages of their independent careers. All Rising Star researchers featured within this collection were individually nominated by the Journal’s Chief Editors in recognition of their potential to influence the future directions in their respective fields. The work presented here highlights the diversity of research performed across the entire breadth of the chemical sciences, and presents advances in theory, experiment and methodology with applications to compelling problems. This Editorial features the corresponding author(s) of each paper published within this important collection, ordered by section alphabetically, highlighting them as the great researchers of the future. The Frontiers in Chemistry Editorial Office team would like to thank each researcher who contributed their work to this collection. We would also like to personally thank our Chief Editors for their exemplary leadership of this article collection; their strong support and passion for this important, community-driven collection has ensured its success and global impact. Laurent Mathey, PhD Journal Development Manager
