Modern Techniques in Computational Chemistry: MOTECC™-90, E. Clementi
Автор: Robert Zale?ny; Manthos G. Papadopoulos; Paul G. M Название: Linear-Scaling Techniques in Computational Chemistry and Physics ISBN: 9400735561 ISBN-13(EAN): 9789400735569 Издательство: Springer Рейтинг: Цена: 46118.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This text systematically reviews recent developments in linear-scaling methods and their applications in computational chemistry and physics. Heavy emphasis is placed on the theoretical aspects of linear-scaling methods.
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.
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
Автор: Leonid Gorb; Victor Kuz`min; Eugene Muratov Название: Application of Computational Techniques in Pharmacy and Medicine ISBN: 9402406964 ISBN-13(EAN): 9789402406962 Издательство: Springer Рейтинг: Цена: 36570.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
1 Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems.- 2 Structure, Thermodynamics and Energetics of Drug-DNA Interactions: Computer Modeling and Experiment.- 3 Formation of DNA Lesions, Its Prevention and Repair.- 4 DNA dependent DNA Polymerases as Targets for Low-Weight Molecular Inhibitors: State of Art and Prospects of Rational Design.- 5 Molecular structures, relative stability, and proton affinities of nucleotides: Broad view and novel findings.- 6 Quantum Chemical Approaches in Modeling the Structure of Quadruplex DNA and Its Interaction with Metal Ions and Small Molecules.- 7 Density Functional Theory Calculations of Enzyme-Inhibitor Interactions in Medicinal Chemistry and Drug Design.- 8 Molecular Dynamics Simulations of Lipid Bilayers with Incorporated Peptides.- 9 Polyphenol Glycosides as Potential Remedies in Kidney Stones Therapy. Experimental Research Supported by Computational Studies.- 10 Quantum-Chemical Investigation of Epoxidic Compounds Transformation. Application for In Vitro and In Vivo Processes Modeling.- 11 Computational Toxicology in Drug Discovery: opportunities and limitations.- 12 Consensus Drug Design Using it Microcosm.- 13 Continuous Molecular Fields Approach Applied to Structure-Activity Modeling.- 14 Quantitative Structure-Pharmacokinetic Relationships of Drugs within the Framework of Biopharmaceutics Classification System by Using Simplex Representation of Molecular Structure.- 15 (How to) Profit from Molecular Dynamics-based Ensemble Docking.- 16 Cheminformatics on Crossroad of Eras.
Автор: E. Clementi Название: Modern Techniques in Computational Chemistry: MOTECC™ -89 ISBN: 9401090599 ISBN-13(EAN): 9789401090599 Издательство: Springer Рейтинг: Цена: 15672.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: In a way the MOTECC-89 project started in the early sixties at the IBM Research Laboratory in San Jose, California.
Автор: Geerd H.F. Diercksen; B.T. Sutcliffe; A. Veillard Название: Computational Techniques in Quantum Chemistry and Molecular Physics ISBN: 9027705887 ISBN-13(EAN): 9789027705884 Издательство: Springer Рейтинг: Цена: 37874.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Ramsan, Germany, September 4-21, 1974
Автор: Joachim Bargon Название: Computational Methods in Chemistry ISBN: 1468437305 ISBN-13(EAN): 9781468437300 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp- tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.
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: Stephen Wilson Название: Methods in Computational Chemistry ISBN: 1489919856 ISBN-13(EAN): 9781489919854 Издательство: Springer Рейтинг: Цена: 20962.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: When, forty years ago, as a student of Charles Coulson in Oxford I began work in theoretical chemistry, I was provided with a Brunsviga calculator-a small mechanical device with a handle for propulsion, metal levers for setting the numbers, and a bell that rang to indicate overflow.
Автор: G. Wipff Название: Computational Approaches in Supramolecular Chemistry ISBN: 9401044600 ISBN-13(EAN): 9789401044608 Издательство: Springer Рейтинг: Цена: 41925.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Supramolecular chemistry has been defined by J.-M. Lehn as "a highly interdisciplinary field of science covering the chemical, physical, and biological features of chemical species of higher complexity, that are held together and organized by means of intermolecular (noncovalent) binding interactions" (Science, 1993). Recognition, reactivity, and transport represent three basic functional features, in essence dynami s, which may be translated into structural features. The purpose of the NATO workshop which took place september 1-5, 1993 at the Bischenberg (near Strasbourg) was to present computations which may contribute to the atomic level understanding of the structural and thermodynamical features involved in the processes of molecular recognition and supramolecular organization. of "supra-molecular modeling". Other The main focus was therefore, on the many facets applications of computers in chemistry, such as automation, simulation of processes, procedures for fitting kinetic or thermodynamic data, computer assisted synthetic strategies, use of data bases for structure elucidation or for bibliographic searches, have an obvious impact in supramolecular chemistry as well, but were not presented at the workshop.
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