Описание: The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry.
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.
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: J.T. Golab; H.L. Sellers Название: Theoretical and Computational Approaches to Interface Phenomena ISBN: 0306448998 ISBN-13(EAN): 9780306448997 Издательство: Springer Рейтинг: Цена: 23757.00 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: Helgaker Название: Molecular Electronic-Structure Theory ISBN: 1118531477 ISBN-13(EAN): 9781118531471 Издательство: Wiley Рейтинг: Цена: 11238.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Molecular electronic-structure theory uses quantum mechanics to calculate the energies and wave functions of molecules and their molecular properties. It uses sophisticated mathematics and computers to solved the wave equations. The calculations can be used to find out how the atoms of the molecule are linked together in a molecule.
Описание: During the past few years, there has been dramatic progress in theoretical and computational studies of large molecules and local- ized states in solids.
Описание: With chapters contributed by leading scientists from 20 research groups worldwide, this volume provides an overview of modern computer-based techniques to compute the structure, properties, and dynamics of biomolecules and biomolecular processes.
Описание: Proceedings of the NATO Advanced Study Institute, Altinoluk, Edremit, Turkey, July 31-August 12, 1989
Автор: Pettifor, D.g. Название: Bonding and structure of molecules and solids ISBN: 0198517866 ISBN-13(EAN): 9780198517863 Издательство: Oxford Academ Рейтинг: Цена: 8237.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This volume explains the observed trends in the bonding and structure of molecules and solids within the framework of simple but predictive models that are based on the modern real-space approach to the electronic structure. It is directed at final year undergraduates and first year postgraduates in physics, chemistry, and materials science.
Описание: The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.
