Computational Approaches for Chemistry Under Extreme Conditions, Nir Goldman
Автор: Luis Santiago Название: Chemical Reactions and Processes Under Flow Conditions ISBN: 0854041923 ISBN-13(EAN): 9780854041923 Издательство: Royal Society of Chemistry Рейтинг: Цена: 21118.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Summarises new trends in organic synthesis, based on flow continuous processes, mini- and micro-reactors, homogeneous and heterogeneous catalysts and reagents.
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.
Автор: Domene Carmen Название: Computational Biophysics of Membrane Proteins ISBN: 1782624902 ISBN-13(EAN): 9781782624905 Издательство: Royal Society of Chemistry Рейтинг: Цена: 37805.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: Exploring current themes in modern computational and membrane protein biophysics, this book is ideal for researchers in computational chemistry and computational biophysics.
Автор: Taku Onishi Название: Quantum Computational Chemistry ISBN: 9811059322 ISBN-13(EAN): 9789811059322 Издательство: Springer Рейтинг: Цена: 20962.00 р. Наличие на складе: Поставка под заказ.
Описание:
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
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: 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: 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.
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
