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Frontiers In Computational Chemistry

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Frontiers in Computational Chemistry Volume 4

Frontiers in Computational Chemistry  Volume 4 Book
Author : Zaheer Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Release : 2018-10-03
ISBN : 1681084414
Language : En, Es, Fr & De

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Book Description :

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

Frontiers in Computational Chemistry Book
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Release : 2017-02-22
ISBN : 1681081679
Language : En, Es, Fr & De

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Book Description :

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.

Frontiers in Computational Chemistry Volume 5

Frontiers in Computational Chemistry  Volume 5 Book
Author : Zaheer-Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Release : 2020-09-11
ISBN : 9811457778
Language : En, Es, Fr & De

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Book Description :

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 2

Frontiers in Computational Chemistry  Volume 2 Book
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Release : 2015-12-16
ISBN : 1608059782
Language : En, Es, Fr & De

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Book Description :

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

Frontiers in Computational Chemistry  Volume 1 Book
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Release : 2015-12-14
ISBN : 1608058646
Language : En, Es, Fr & De

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Book Description :

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 Chemistry Rising Stars

Frontiers in Chemistry  Rising Stars Book
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
Release : 2020-04-17
ISBN : 2889635805
Language : En, Es, Fr & De

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Book Description :

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

Frontiers in Computational Chemistry

Frontiers in Computational Chemistry Book
Author : Zaheer-Ul-Haq Qasmi,Jeff Madura
Publisher : Unknown
Release : 2017-01-01
ISBN : 9781681081687
Language : En, Es, Fr & De

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Book Description :

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 5

Frontiers in Computational Chemistry Volume 5 Book
Author : Zaheer Ul-Haq Qasmi
Publisher : Unknown
Release : 2020-09-11
ISBN : 9789811457784
Language : En, Es, Fr & De

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Book Description :

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

Computational and Experimental Insights in Redox Coupled Proton Pumping in Proteins

Computational and Experimental Insights in Redox Coupled Proton Pumping in Proteins Book
Author : Vivek Sharma,Petra Imhof,Petra Hellwig
Publisher : Frontiers Media SA
Release : 2021-10-29
ISBN : 2889715752
Language : En, Es, Fr & De

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Book Description :

Download Computational and Experimental Insights in Redox Coupled Proton Pumping in Proteins book written by Vivek Sharma,Petra Imhof,Petra Hellwig, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Frontiers in Computational Chemistry

Frontiers in Computational Chemistry Book
Author : Zaheer-Ul-Haq Qasmi,Jeff Madura
Publisher : Unknown
Release : 2015
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

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

Frontiers in Computational Chemistry Book
Author : Zaheer-Ul-Haq Qasmi,Jeff Madura
Publisher : Unknown
Release : 2015
ISBN : 0987650XXX
Language : En, Es, Fr & De

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Book Description :

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.

Advances in Quantum Chemistry

Advances in Quantum Chemistry Book
Author : John R. Sabin,Erkki J. Brandas
Publisher : Elsevier
Release : 2006-12-27
ISBN : 0080467393
Language : En, Es, Fr & De

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Book Description :

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

Green Chemistry and Computational Chemistry

Green Chemistry and Computational Chemistry Book
Author : Liliana L. Mammino
Publisher : Elsevier
Release : 2021-11-17
ISBN : 0323851827
Language : En, Es, Fr & De

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Book Description :

Green chemistry already draws on many techniques and approaches developed by theoretical chemists, whilst simultaneously revealing a whole range of interesting new challenges for theoretical chemists to explore. Highlighting how work at the intersection of these fields has already produced beneficial results, Green Chemistry and Computational Chemistry: Shared Lessons in Sustainability is a practical, informative guide to combining green and theoretical chemistry principles and approaches in the development of more sustainable practices. Beginning with an introduction to both theoretical chemistry and green chemistry, the book goes on to explore current approaches being taken by theoretical chemists to address green and sustainable chemistry issues, before moving on to highlight ways in which green chemists are employing the knowledge and techniques of theoretical chemistry to help in developing greener processes. The future possibilities for theoretical chemistry in addressing sustainability issues are discussed, before a selection of case studies provides good insight into how these interactions and approaches have been successfully used in practice. Highlights the benefits of green and theoretical chemistry groups working together to tackle sustainability issues across both academia and industry Supports readers in easily selecting the most appropriate path through the book for their own needs Presents a range of examples examining the practical implications and outcomes of interdisciplinary approaches

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Abby L. Parrill,Kenny B. Lipkowitz
Publisher : John Wiley & Sons
Release : 2018-10-15
ISBN : 1119518059
Language : En, Es, Fr & De

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Book Description :

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

Computational Advances in Organic Chemistry Molecular Structure and Reactivity

Computational Advances in Organic Chemistry  Molecular Structure and Reactivity Book
Author : Cemil Ögretir,Imre G. Csizmadia
Publisher : Springer Science & Business Media
Release : 2012-12-06
ISBN : 9401132623
Language : En, Es, Fr & De

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Book Description :

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.

Beyond the Molecular Frontier

Beyond the Molecular Frontier Book
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
Release : 2003-03-19
ISBN : 9780309168397
Language : En, Es, Fr & De

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Book Description :

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.

Molecular Dynamics and Machine Learning in Drug Discovery

Molecular Dynamics and Machine Learning in Drug Discovery Book
Author : Sergio Decherchi,Andrea Cavalli,Pratyush Tiwary,Francesca Grisoni
Publisher : Frontiers Media SA
Release : 2021-06-08
ISBN : 2889668630
Language : En, Es, Fr & De

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Book Description :

Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Release : 2009-09-22
ISBN : 0470126094
Language : En, Es, Fr & De

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Book Description :

This series is reviewing advances in the rapidly growing and evolving field of computational chemistry. It was established to keep track of the many new developments and is therefore providing a valuable service to the scientific community.

Women in Science Chemistry

Women in Science  Chemistry Book
Author : Jennifer L. Schaefer,Elisabeth Lojou,Svetlana Ivanova,Silvia Giordani,Qin Li
Publisher : Frontiers Media SA
Release : 2022-02-08
ISBN : 2889742989
Language : En, Es, Fr & De

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Book Description :

Download Women in Science Chemistry book written by Jennifer L. Schaefer,Elisabeth Lojou,Svetlana Ivanova,Silvia Giordani,Qin Li, available in PDF, EPUB, and Kindle, or read full book online anywhere and anytime. Compatible with any devices.

Reviews in Computational Chemistry

Reviews in Computational Chemistry Book
Author : Kenny B. Lipkowitz,Donald B. Boyd
Publisher : John Wiley & Sons
Release : 2003-05-08
ISBN : 0471458813
Language : En, Es, Fr & De

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Book Description :

Computational chemistry is increasingly used in most areas ofmolecular science including organic, inorganic, medicinal,biological, physical, and analytical chemistry. Researchers inthese fields who do molecular modelling need to understand and staycurrent with recent developments. This volume, like those prior toit, features chapters by experts in various fields of computationalchemistry. Two chapters focus on molecular docking, one of whichrelates to drug discovery and cheminformatics and the other toproteomics. In addition, this volume contains tutorials onspin-orbit coupling and cellular automata modeling, as well as anextensive bibliography of computational chemistry books. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistryremains the most valuable reference to methods and techniques incomputational chemistry."—JOURNAL OF MOLECULAR GRAPHICS ANDMODELLING "One cannot generally do better than to try to find anappropriate article in the highly successful Reviews inComputational Chemistry. The basic philosophy of the editors seemsto 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 THEAMERICAN CHEMICAL SOCIETY