Theoretical and Computational Approaches to Interface Phenomena, J.T. Golab; H.L. Sellers
Автор: J.T. Golab; H.L. Sellers Название: Theoretical and Computational Approaches to Interface Phenomena ISBN: 1489913211 ISBN-13(EAN): 9781489913210 Издательство: Springer Рейтинг: Цена: 13974.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Our conference titled "Theoretical and Computational Approaches to Interface Phenomena" held at South Dakota State University, August 2-4, 1993 brought together over thirty scientists from industry and academia and three countries in the western hemisphere to discuss the modeling of interfacial phenomena.
Автор: Fuxreiter Название: Computational Approaches To Protein ISBN: 1466561572 ISBN-13(EAN): 9781466561571 Издательство: Taylor&Francis Рейтинг: Цена: 31390.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
The Latest Developments on the Role of Dynamics in Protein Functions
Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, and biology show how these advanced methods provide insights into dynamic aspects of biochemical processes. A particular focus is on intrinsically disordered proteins (IDPs), which lack a well-defined three-dimensional structure and function as dynamic ensembles.
The book covers a wide spectrum of dynamics, from electronic structure-based to coarse-grained techniques via multiscaling at different levels. After an introduction to dynamics and historical overview of basic methodologies, the book addresses the following issues:
Is there a quantitative relationship between enzymatic catalysis and protein dynamics?
Which are the functionally relevant motions of proteins?
How can structural properties and partner recognition mechanisms of IDPs be simulated?
How can we speed up molecular dynamics?
How can we describe conformational ensembles by the synergistic effort of computations and experiments?
While dynamics is now considered essential for interpreting protein action, it is not yet an integral component in establishing structure-function relationships of proteins. Helping to reshape this classical view in biochemistry, this groundbreaking book explores advances in computational methodology and contributes to the new, ensemble way of studying proteins.
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.
Описание: Proceedings of the NATO Advanced Research Workshop on Vectorization of Advanced Methods for Molecular Electronic Structure, Colorado Springs, Colorado, U.S.A., September 25-29, 1983
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: Нет в наличии.
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: 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: Нет в наличии.
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: Lewars Название: Computational Chemistry ISBN: 9048138612 ISBN-13(EAN): 9789048138616 Издательство: Springer Рейтинг: Цена: 10480.00 р. Наличие на складе: Нет в наличии.
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: Jeffrey Michael McMahon Название: Topics in Theoretical and Computational Nanoscience ISBN: 1493951874 ISBN-13(EAN): 9781493951871 Издательство: Springer Рейтинг: Цена: 13059.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book examines some of the most fundamental and outstanding questions in nanoscience from a theoretical computational perspective. It features interdisciplinary applications for chemistry, physics, and materials science.
Автор: S.J. Formosinho; Imre G. Csizmadia; Lu?s G. Arnaut Название: Theoretical and Computational Models for Organic Chemistry ISBN: 9401055890 ISBN-13(EAN): 9789401055895 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Praia de Porto Novo, Portugal, August 26-September 8, 1990
Автор: Imre G. Csizmadia; R. Daudel Название: Computational Theoretical Organic Chemistry ISBN: 940098474X ISBN-13(EAN): 9789400984745 Издательство: Springer Рейтинг: Цена: 12157.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Proceedings of the NATO Advanced Study Institute, Menton, France, June 29-July 13, 1980
Автор: Roy L. Johnston; Olivier Kahn; D. Michael P. Mingo Название: Theoretical Approaches ISBN: 3662151561 ISBN-13(EAN): 9783662151563 Издательство: Springer Рейтинг: Цена: 16979.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Автор: Grossmann, Frank. Название: Theoretical femtosecond physics : ISBN: 3319006053 ISBN-13(EAN): 9783319006055 Издательство: Springer Рейтинг: Цена: 6986.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book presents an introduction to laser physics with mode-locking and pulsed laser operation. The text is augmented by more than thirty exercises, whose worked-out solutions are given in the last chapter.
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