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Frontiers in Computational Chemistry: Volume 2

Frontiers in Computational Chemistry: Volume 2
Computer Applications for Drug Design and Biomolecular Systems

by Zaheer Ul-Haq,Jeffry D. Madura

  • Publisher : Elsevier
  • Release : 2015-12-16
  • Pages : 444
  • ISBN : 1608059782
  • Language : En, Es, Fr & De
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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 5

Frontiers in Computational Chemistry: Volume 5
A Book

by Zaheer-Ul-Haq,Angela K. Wilson

  • Publisher : Bentham Science Publishers
  • Release : 2020-09-11
  • Pages : 273
  • ISBN : 9811457778
  • Language : En, Es, Fr & De
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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

Frontiers in Computational Chemistry
A Book

by Zaheer-Ul-Haq Qasmi,Jeff Madura

  • Publisher : Unknown Publisher
  • Release : 2017-01-01
  • Pages : 129
  • ISBN : 9781681081687
  • Language : En, Es, Fr & De
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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

Frontiers in Computational Chemistry: Volume 4

Frontiers in Computational Chemistry: Volume 4
A Book

by Zaheer Ul-Haq,Angela K. Wilson

  • Publisher : Bentham Science Publishers
  • Release : 2018-10-03
  • Pages : 246
  • ISBN : 1681084414
  • Language : En, Es, Fr & De
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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: Volume 1

Frontiers in Computational Chemistry: Volume 1
Computer Applications for Drug Design and Biomolecular Systems

by Zaheer Ul-Haq,Jeffry D. Madura

  • Publisher : Elsevier
  • Release : 2015-12-14
  • Pages : 362
  • ISBN : 1608058646
  • Language : En, Es, Fr & De
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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

Frontiers in Computational Chemistry

Frontiers in Computational Chemistry
A Book

by Zaheer-Ul-Haq Qasmi,Jeff Madura

  • Publisher : Unknown Publisher
  • Release : 2015
  • Pages : 129
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
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Annotation 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 Second volume of this series features nine different articles covering topics such as antibacterial drug discovery, high throughput screening, computational biochemistry with deMon2k, lipid bilayer analysis and much more.

Frontiers in Computational Chemistry Volume 5

Frontiers in Computational Chemistry Volume 5
A Book

by Zaheer Ul-Haq Qasmi

  • Publisher : Unknown Publisher
  • Release : 2020-09-11
  • Pages : 272
  • ISBN : 9789811457784
  • Language : En, Es, Fr & De
GET BOOK

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

Frontiers in Computational Chemistry
Application to Drug Design and Biological Species

by Zaheer Ul-Haq,Jeffry D. Madura

  • Publisher : Unknown Publisher
  • Release : 2015-01-01
  • Pages : 356
  • ISBN : 9781608058655
  • Language : En, Es, Fr & De
GET BOOK

"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 methodsUniquely 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

Frontiers in Computational Chemistry

Frontiers in Computational Chemistry
A Book

by Zaheer-Ul-Haq Qasmi,Jeff Madura

  • Publisher : Unknown Publisher
  • Release : 2015
  • Pages : 129
  • ISBN : 9876543210XXX
  • Language : En, Es, Fr & De
GET BOOK

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

Frontiers in Computational Chemistry
A Book

by Zaheer Ul-Haq,Jeffry D. Madura

  • Publisher : Bentham Science Publishers
  • Release : 2017-02-22
  • Pages : 330
  • ISBN : 1681081679
  • Language : En, Es, Fr & De
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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.

Advances in Density Functional Theory and Beyond for Computational Chemistry

Advances in Density Functional Theory and Beyond for Computational Chemistry
A Book

by Wei Hu,Mohan Chen

  • Publisher : Frontiers Media SA
  • Release : 2021-09-13
  • Pages : 129
  • ISBN : 2889713008
  • Language : En, Es, Fr & De
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Frontiers of Quantum Chemistry

Frontiers of Quantum Chemistry
A Book

by Marek J. Wójcik,Hiroshi Nakatsuji,Bernard Kirtman,Yukihiro Ozaki

  • Publisher : Springer
  • Release : 2017-11-06
  • Pages : 512
  • ISBN : 981105651X
  • Language : En, Es, Fr & De
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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.

Frontiers of Computational Science

Frontiers of Computational Science
Proceedings of the International Symposium on Frontiers of Computational Science 2005

by Yukio Kaneda,Hiroshi Kawamura,Masaki Sasai

  • Publisher : Springer Science & Business Media
  • Release : 2007-04-10
  • Pages : 361
  • ISBN : 3540463755
  • Language : En, Es, Fr & De
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This book covers the wide-ranging scientific areas of computational science, from basic research fields such as algorithms and soft-computing to diverse applied fields targeting macro, micro, nano, genome and complex systems. It presents the proceedings of the International Symposium on Frontiers of Computational Science 2005, held in Nagoya in December 2005.

Frontiers in Quantum Systems in Chemistry and Physics

Frontiers in Quantum Systems in Chemistry and Physics
A Book

by P.J. Grout,Jean Maruani,Gerardo Delgado-Barrio,Piotr Piecuch

  • Publisher : Springer Science & Business Media
  • Release : 2008-09-12
  • Pages : 587
  • ISBN : 1402087071
  • Language : En, Es, Fr & De
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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.

Advances in Quantum Chemistry

Advances in Quantum Chemistry
A Book

by John R. Sabin,Erkki J. Brandas

  • Publisher : Elsevier
  • Release : 2006-12-27
  • Pages : 332
  • ISBN : 0080467393
  • Language : En, Es, Fr & De
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Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. Advances in Quantum Chemistry, Volume 51 deals with various aspects of mathematical versus chemical applications. Some parts belong to established scientific domains, where technical progress has been crucial for the development of modern quantum chemistry as well as the quantification problem in spectral resonance analysis. The first chapter in the volume, concerns the calculation of molecular electronic structure to high accuracy, using a variety of one and two-body schemes in the coupled cluster family of methods. Chapter 2 is devoted to Angular Momentum Diagrams. In chapters 3 and 4, the autors portray Chemical Graph Theory (CGT). Advances quantum mechanical signal processing through the fast Padé transform (FPT) are covered in Chapter 5. The concluding chapter gives a mathematical view of molecular equilibria using a Density-Functional Theory (DFT) description. Publishes articles, invited reviews and proceedings of major international conferences and workshops Compiled by the leading international researchers in quantum and theoretical chemistry Highlights the important, interdisciplinary developments

Frontiers of Computational Science

Frontiers of Computational Science
Proceedings of the International Symposium on Frontiers of Computational Science 2005

by Yukio Kaneda,Hiroshi Kawamura,Masaki Sasai

  • Publisher : Springer
  • Release : 2007-03-15
  • Pages : 361
  • ISBN : 9783540463733
  • Language : En, Es, Fr & De
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This book covers the wide-ranging scientific areas of computational science, from basic research fields such as algorithms and soft-computing to diverse applied fields targeting macro, micro, nano, genome and complex systems. It presents the proceedings of the International Symposium on Frontiers of Computational Science 2005, held in Nagoya in December 2005.

Reviews in Computational Chemistry

Reviews in Computational Chemistry
A Book

by Abby L. Parrill,Kenny B. Lipkowitz

  • Publisher : John Wiley & Sons
  • Release : 2018-10-15
  • Pages : 352
  • ISBN : 1119518059
  • Language : En, Es, Fr & De
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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

Aromatic Interactions

Aromatic Interactions
Frontiers in Knowledge and Application

by Darren W. Johnson,Fraser Hof

  • Publisher : Royal Society of Chemistry
  • Release : 2016-11-24
  • Pages : 282
  • ISBN : 1782624171
  • Language : En, Es, Fr & De
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The field of aromatic interactions, the fundamental nature of substituent effects and the identification of contacts between anions and aromatic systems have generated stimulating arguments in recent years. New theoretical frameworks have been developed and tested and aromatic interactions have emerged as potential solutions for varied problems in biology and materials science. This book provides a wide ranging survey of the latest findings and advances surrounding aromatic interactions, stretching from the fundamentals to modern applications in synthesis, biology and materials chemistry. It also discusses computational, experimental and analytical approaches to understanding these interactions, including pi-pi, anion-pi, and cation-pi interactions. Aromatic Interactions: Frontiers in Knowledge and Application is a useful text for advanced students and researchers, and appeals to those working within the fields of supramolecular chemistry, computational chemistry and thermodynamics.

Nanomedicine

Nanomedicine
Science, Business, and Impact

by Michael Hehenberger

  • Publisher : CRC Press
  • Release : 2015-06-18
  • Pages : 428
  • ISBN : 9814613770
  • Language : En, Es, Fr & De
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By covering the science, business, and societal impact of nanomedicine, this book makes a strong case for funding of basic research, for effective translation of scientific breakthroughs into clinical care of patients, and for close collaboration among all stakeholders in the healthcare ecosystem. It covers the underlying science and technology of nanomedicine in detail to help understand the great promise of nanomedicine across all disease areas. Although rich and deep in content, the book attempts to introduce the topic of nanomedicine to a wide audience. Scientific jargon is avoided and advanced terms and concepts are explained from the ground up, whenever first introduced. The book defines nanomedicine in a broad sense, including diagnostic devices such as DNA sequencing and molecular imaging, and new therapeutic options based on targeted drug delivery, regenerative medicine, immunotherapeutics, the creation of implanted devices such as continuous glucose monitors and deep brain stimulators, and even the 3D printing of new human organs. It also covers the returns of investment in global scientific projects, such as the Human Genome Project, and the historic and emerging importance of philanthropic foundations.

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity

Computational Advances in Organic Chemistry: Molecular Structure and Reactivity
A Book

by Cemil Ögretir,Imre G. Csizmadia

  • Publisher : Springer Science & Business Media
  • Release : 2012-12-06
  • Pages : 421
  • ISBN : 9401132623
  • Language : En, Es, Fr & De
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The lecturers as well as the participants came from varied scientific backgrOlUldsfor the NATO -Advanced Study Institute (ASDheld atAltinoluk, Edremit. Turkey during the period of July 31 -August 12 1989. The lecturers were University Professors from the USA, Canada, England, C'-.ermany, France and Spain and they covered a broad spectrwn of specialities from methodology t.o appications. On the other hand students coming from the various NATO countries arrived with an inhomogeneous background to absorb the broad spectnUIl of material covered by the lecturers. However, by the end of the two week period of the ASI, that initial difference in scientific background had been reduced substantially . The lecturers had covered subject matters from the most fundamental to the most applied aspects of theoretical and computational organic chemistry. The lectures were argnmented with tutorial sessions and computational laboratory led by a small group of carefnlly selected tutors. Overall, this NATO -ASI was a ~at success and the Editors are hopeful that the present volume will communicate the scientific success and will radiate the intellectual spirit of the meeting.