April 14, 2021

Download Ebook Free Frontiers In Computational Chemistry

Frontiers in Computational Chemistry: Volume 1

Frontiers in Computational Chemistry: Volume 1
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Release Date : 2015-12-14
Category : Science
Total pages :362
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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
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Bentham Science Publishers
Release Date : 2017-02-22
Category : Science
Total pages :330
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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.

Frontiers in Computational Chemistry: Volume 5

Frontiers in Computational Chemistry: Volume 5
Author : Zaheer-Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Release Date : 2020-09-11
Category : Science
Total pages :273
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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: Volume 2

Frontiers in Computational Chemistry: Volume 2
Author : Zaheer Ul-Haq,Jeffry D. Madura
Publisher : Elsevier
Release Date : 2015-12-16
Category : Science
Total pages :444
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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

Exam Prep for: Frontiers in Computational Chemistry; Volume ...

Exam Prep for: Frontiers in Computational Chemistry; Volume ...
Author : Anonim
Publisher : Unknown
Release Date : 2021
Category :
Total pages :129
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Exam Prep for: Frontiers in Computational Chemistry

Exam Prep for: Frontiers in Computational Chemistry
Author : Anonim
Publisher : Unknown
Release Date : 2021
Category :
Total pages :129
GET BOOK

Frontiers in Computational Chemistry: Volume 4

Frontiers in Computational Chemistry: Volume 4
Author : Zaheer Ul-Haq,Angela K. Wilson
Publisher : Bentham Science Publishers
Release Date : 2018-10-03
Category : Science
Total pages :246
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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 of Quantum Chemistry

Frontiers of Quantum Chemistry
Author : Marek J. Wójcik,Hiroshi Nakatsuji,Bernard Kirtman,Yukihiro Ozaki
Publisher : Springer
Release Date : 2017-11-17
Category : Science
Total pages :512
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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 in Chemistry: Rising Stars

Frontiers in Chemistry: Rising Stars
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 Date : 2020-04-17
Category :
Total pages :129
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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

Application of Optimization Algorithms in Chemistry

Application of Optimization Algorithms in Chemistry
Author : Jorge M. C. Marques,Emilio Martinez-Nunez,William L. Hase
Publisher : Frontiers Media SA
Release Date : 2020-06-08
Category :
Total pages :129
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This eBook is dedicated to Prof. William L. Hase, who passed away on Monday, March 23, 2020.

Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications

Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications
Author : Thomas S. Hofer,Sam P. de Visser
Publisher : Frontiers Media SA
Release Date : 2018-11-28
Category :
Total pages :188
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The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining part of the system. Originally conceived in the 1970s by the influential work of the the Nobel laureates Martin Karplus, Michael Levitt and Arieh Warshel, QM/MM techniques have evolved into one of the most accurate and general approaches to investigate the properties of chemical systems via computational methods. Whereas the first applications have been focused on studies of organic and biomolecular systems, a large variety of QM/MM implementations have been developed over the last decades, extending the range of applicability to address research questions relevant for both solution and solid-state chemistry as well. Despite approaching their 50th anniversary in 2022, the formulation of improved QM/MM methods is still an active field of research, with the aim to (i) extend the applicability to address an even broader range of research questions in chemistry and related disciplines, and (ii) further push the accuracy achieved in the QM/MM description beyond that of established formulations. While being a highly successful approach on its own, the combination of the QM/MM strategy with other established theoretical techniques greatly extends the capabilities of the computational approaches. For instance the integration of a suitable QM/MM technique into the highly successful Monte-Carlo and molecular dynamics simulation protocols enables the description of the chemical systems on the basis of an ensemble that is in part constructed on a quantum-mechanical basis. This eBook presents the contributions of a recent Research Topic published in Frontiers in Chemistry, that highlight novel approaches as well as advanced applications of QM/MM method to a broad variety of targets. In total 2 review articles and 10 original research contributions from 48 authors are presented, covering 12 different countries on four continents. The range of research questions addressed by the individual contributions provide a lucid overview on the versatility of the QM/MM method, and demonstrate the general applicability and accuracy that can be achieved for different problems in chemical sciences. Together with the development of improved algorithms to enhance the capabilities of quantum chemical methods and the continuous advancement in the capacities of computational resources, it can be expected that the impact of QM/MM methods in chemical sciences will be further increased already in the near future.

Frontiers of Chemistry

Frontiers of Chemistry
Author : Keith J. Laidler
Publisher : Elsevier
Release Date : 2013-10-22
Category : Science
Total pages :380
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Frontiers of Chemistry reviews the plenary and keynote lectures presented in the 28th International Union of Pure and Applied Chemistry (IUPAC) Congress. The book discusses the future development and applications of chemistry. The text is divided into two main parts, where the first part covers the plenary lectures and the second part covers the keynote lectures. Part 2 is organized into sections, according to contents, such as the role of chemistry in the solution of energy problems; the study of the environment; and the beneficiation of resources. The book will be of great interest to chemists, since it tackles topics that are significant in the advancement of the field of chemistry.

Challenges in Computational Enzymology

Challenges in Computational Enzymology
Author : Vicent Moliner,Fahmi Himo
Publisher : Frontiers Media SA
Release Date : 2019-12-31
Category :
Total pages :129
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New Frontiers in Multiscale Modelling of Advanced Materials

New Frontiers in Multiscale Modelling of Advanced Materials
Author : Simone Taioli,Maurizio Dapor,Nicola M. Pugno
Publisher : Frontiers Media SA
Release Date : 2016-01-22
Category :
Total pages :129
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Atomistic simulations, based on ab-initio and semi-empirical approaches, are nowadays widespread in many areas of physics, chemistry and, more recently, biology. Improved algorithms and increased computational power widened the areas of application of these computational methods to extended materials of technological interest, in particular allowing unprecedented access to the first-principles investigation of their electronic, optical, thermodynamical and mechanical properties, even where experiments are not available. However, for a big impact on the society, this rapidly growing field of computational approaches to materials science has to face the unfavourable scaling with the system size, and to beat the time-scale bottleneck. Indeed, many phenomena, such as crystal growth or protein folding for example, occur in a space/time scale which is normally out of reach of present simulations. Multi-scale approaches try to combine different scale algorithms along with matching procedures in order to bridge the gap between first-principles and continuum-level simulations. This Research Topic aims at the description of recent advances and applications in these two emerging fields of ab-inito and multi-scale materials modelling for both ground and excited states. A variety of theoretical and computational techniques are included along with the application of these methods to systems at increasing level of complexity, from nano to micro. Crossing the borders between several computational, theoretical and experimental techniques, this Research Topic aims to be of interest to a broad community, including experimental and theoretical physicists, chemists and engineers interested in materials research in a broad sense.

Mathematical Challenges from Theoretical/Computational Chemistry

Mathematical Challenges from Theoretical/Computational Chemistry
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
Release Date : 1995-03-29
Category : Mathematics
Total pages :144
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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.