Frontiers In Computational Chemistry

Author : Zaheer-Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Page : 273 pages
File Size : 47,6 Mb
Release : 2020-09-11
Category : Science
ISBN : 9789811457777

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Frontiers in Computational Chemistry: Volume 5 by Zaheer-Ul-Haq,Angela K. Wilson Pdf

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

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Page : 372 pages
File Size : 42,5 Mb
Release : 2017-02-22
Category : Science
ISBN : 9781681081670

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Frontiers in Computational Chemistry by Zaheer Ul-Haq,Jeffry D. Madura Pdf

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.

Author : Zaheer Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Page : 246 pages
File Size : 55,7 Mb
Release : 2018-10-03
Category : Science
ISBN : 9781681084411

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Frontiers in Computational Chemistry by Zaheer Ul-Haq,Angela K. Wilson Pdf

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.

Author : Zaheer Ul-Haq Qasmi
Publisher : Unknown
Page : 272 pages
File Size : 53,7 Mb
Release : 2020-09-11
Category : Electronic
ISBN : 9811457786

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Frontiers in Computational Chemistry Volume 5 by Zaheer Ul-Haq Qasmi Pdf

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

Author : Zaheer-Ul-Haq Qasmi,Jeff Madura
Publisher : Unknown
Page : 128 pages
File Size : 47,9 Mb
Release : 2015
Category : Electronic book
ISBN : OCLC:1066481864

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Frontiers in Computational Chemistry by Zaheer-Ul-Haq Qasmi,Jeff Madura Pdf

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.

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Page : 444 pages
File Size : 42,7 Mb
Release : 2015-12-16
Category : Science
ISBN : 9781608059782

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Frontiers in Computational Chemistry: Volume 2 by Zaheer Ul-Haq,Jeffry D. Madura Pdf

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

Author : Zaheer Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Page : 310 pages
File Size : 48,7 Mb
Release : 2022-09-08
Category : Science
ISBN : 9789815036855

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Frontiers in Computational Chemistry: Volume 6 by Zaheer Ul-Haq,Angela K. Wilson Pdf

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

Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Page : 362 pages
File Size : 49,7 Mb
Release : 2015-12-14
Category : Science
ISBN : 9781608058648

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Frontiers in Computational Chemistry: Volume 1 by Zaheer Ul-Haq,Jeffry D. Madura Pdf

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

Author : Steve Suib,Huangxian Ju,Serge Cosnier,Bunsho Ohtani,John D. Wade,Gil Garnier,Nosang Vincent Myung,Luís D. Carlos,Michael Kassiou,Fan Zhang,Iwao Ojima,Pellegrino Musto,Tony D. James,Thomas S. Hofer,Sam P. De Visser
Publisher : Frontiers Media SA
Page : 910 pages
File Size : 51,5 Mb
Release : 2020-04-17
Category : Electronic
ISBN : 9782889635801

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Frontiers in Chemistry: Rising Stars by Steve Suib,Huangxian Ju,Serge Cosnier,Bunsho Ohtani,John D. Wade,Gil Garnier,Nosang Vincent Myung,Luís D. Carlos,Michael Kassiou,Fan Zhang,Iwao Ojima,Pellegrino Musto,Tony D. James,Thomas S. Hofer,Sam P. De Visser Pdf

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

Author : Zaheer Ul-Haq
Publisher : Bentham Science Publishers
Page : 0 pages
File Size : 41,5 Mb
Release : 2022-09-08
Category : Electronic
ISBN : 9815036866

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Frontiers in Computational Chemistry by Zaheer Ul-Haq Pdf

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

Author : National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century
Publisher : National Academies Press
Page : 239 pages
File Size : 43,8 Mb
Release : 2003-04-19
Category : Science
ISBN : 9780309084772

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Beyond the Molecular Frontier by National Research Council,Division on Earth and Life Studies,Board on Chemical Sciences and Technology,Committee on Challenges for the Chemical Sciences in the 21st Century Pdf

Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Author : P.J. Grout,Jean Maruani,Gerardo Delgado-Barrio,Piotr Piecuch
Publisher : Springer Science & Business Media
Page : 586 pages
File Size : 41,9 Mb
Release : 2008-09-12
Category : Science
ISBN : 9781402087073

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Frontiers in Quantum Systems in Chemistry and Physics by P.J. Grout,Jean Maruani,Gerardo Delgado-Barrio,Piotr Piecuch Pdf

In this volume we have collected some of the contributions made to the Twelfth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-XII) in 2007. The workshop was held at Royal Holloway College, the most westerly campusof the University of London,and situated just a stone’s throw from Windsor Great Park. The workshop, which ran from 30 August to 5 September, continued the series that was established by Roy McWeeny in April 1996 with a meeting held at San Miniato, near Pisa. The purpose of the QSCP workshops is to bring together, in an informal atmosphere and with the aim of fostering collaboration, those chemists and physicists who share a common ?eld of interest in the theory of the quantum many-body problem. Quantum mechanics provides a theoretical foundation for our understandingof the structure,propertiesanddynamicsof atoms, moleculesandthe solid state, in terms of their component particles: electrons and nuclei. The study of ‘Quantum Systems in Chemistry and Physics’ therefore underpins many of the emerging?elds in twenty-?rstcenturyscience andtechnology:nanostructure,smart materials, drug design – to name but a few. Members of the workshop were keen to discuss their research and engage in collaboration centred upon the development of fundamental and innovative theory which would lead to the exploration of new concepts. The proceedings of all of the workshops, which have been held annually since 1996, have been published both to disseminate the latest developments within the wider community and to stimulate further collaboration.

Author : Jorge M. C. Marques,Emilio Martinez-Nunez,William L. Hase
Publisher : Frontiers Media SA
Page : 145 pages
File Size : 46,6 Mb
Release : 2020-06-08
Category : Electronic
ISBN : 9782889637102

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Application of Optimization Algorithms in Chemistry by Jorge M. C. Marques,Emilio Martinez-Nunez,William L. Hase Pdf

This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.

Author : Jyotirmayee Mohanty,Hongyan Sun,Taner Yonar,Tsuyoshi Minami,Jafar Soleymani,Basem Moosa,Lei Guo,Qianxiong Zhou,Wukun Liu
Publisher : Frontiers Media SA
Page : 141 pages
File Size : 42,5 Mb
Release : 2022-01-13
Category : Science
ISBN : 9782889740604

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Frontiers in Chemistry - Rising Stars: Asia by Jyotirmayee Mohanty,Hongyan Sun,Taner Yonar,Tsuyoshi Minami,Jafar Soleymani,Basem Moosa,Lei Guo,Qianxiong Zhou,Wukun Liu Pdf

Author : National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Committee on Mathematical Challenges from Computational Chemistry
Publisher : National Academies Press
Page : 144 pages
File Size : 44,7 Mb
Release : 1995-04-29
Category : Mathematics
ISBN : 9780309050975

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Mathematical Challenges from Theoretical/Computational Chemistry by National Research Council,Division on Engineering and Physical Sciences,Commission on Physical Sciences, Mathematics, and Applications,Committee on Mathematical Challenges from Computational Chemistry Pdf

Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.