Modern Techniques in Computational Chemistry: MOTECC™ -89, E. Clementi
Автор: Timothy D.W. Claridge Название: High-Resolution NMR Techniques in Organic Chemistry, ISBN: 0080548180 ISBN-13(EAN): 9780080548180 Издательство: Elsevier Science Рейтинг: Цена: 10899.00 р. Наличие на складе: Поставка под заказ.
Описание: High-Resolution NMR Techniques in Organic Chemistry describes the most important high-resolution NMR techniques that find use in the structure elucidation of organic molecules and the investigation of their behavior in solution. The techniques are presented and explained using pictorial formats wherever possible, limiting the number of mathematical descriptions. The emphasis is on the more recently developed methods of solution-state NMR spectroscopy with a considerable amount of information on implementation and on the setting of critical parameters for anyone wishing to exploit these methods.
Автор: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 10480.00 р. Наличие на складе: Поставка под заказ.
Описание: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Описание: The proposed volume provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases. Whenever it is possible, the interplay between theory and experiment is provided. The book features computational techniques such as quantum-chemical and molecular dynamic approaches and quantitative structure–activity relationships. The initial chapters describe the state-of-the art research on the computational investigations in molecular biology, molecular pharmacy, and molecular medicine performed with the use of pure quantum-chemical techniques. The central part of the book illustrates the status of computational techniques that utilize hybrid, so called QM/MM approximations as well as the results of the QSAR studies which now are the most popular in predicting drugs’ efficiency. The last chapters describe combined computational and experimental investigations.
Автор: Lewars Название: Computational Chemistry ISBN: 9048138604 ISBN-13(EAN): 9789048138609 Издательство: Springer Рейтинг: Цена: 22354.00 р. Наличие на складе: Поставка под заказ.
Описание: This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hueckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry vol 1 ISBN: 1608058654 ISBN-13(EAN): 9781608058655 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
Описание: 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.
Автор: Zaheer Ul-Haq Название: Frontiers in Computational Chemistry ISBN: 1608059790 ISBN-13(EAN): 9781608059799 Издательство: Elsevier Science Рейтинг: Цена: 19201.00 р. Наличие на складе: Поставка под заказ.
Описание:
"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 methodsUniquely focuses on computational chemistry approaches that can accelerate drug designMakes a solid connection between experiment and computation, and the novel application of computational methods in the fields of biology, chemistry, biochemistry, physics, and biophysics
