Описание: This monograph is the first easy-to-read-and-understand book on prion proteins' molecular dynamics (MD) simulations and on prions' molecular modelling (MM) constructions. It enables researchers to see what is crucial to the conformational change from normal cellular prion protein (PrPC) to diseased infectious prions (PrPSc), using MD and MM techniques. As we all know, prion diseases, caused by the body's own proteins, are invariably fatal and highly infectious neurodegenerative diseases effecting humans and almost all animals for a major public health concern. Prion contains no nucleic acids and it is a misshapen or conformation-changed protein that acts like an infectious agent; thus prion diseases are called “protein structural conformational” diseases. PrPC is predominant in ?-helices but PrPSc are rich in ?-sheets in the form as amyloid fibrils; so very amenable to be studied by MD techniques. Through MD, studies on the protein structures and the structural conversion are very important for revealing secrets of prion diseases and for structure-based drug design or discovery. Rabbits, dogs, horses and buffaloes are reported to be the few low susceptibility species to prion diseases; this book's MD studies on these species are clearly helpful to understand the mechanism underlying the resistance to prion diseases. PrP(1-120) usually has no clear molecular structures; this book also studies this unstructured region through MD and especially MM techniques from the global optimization point of view. This book is ideal for practitioners in computing of biophysics, biochemistry, biomedicine, bioinformatics, cheminformatics, materials science and engineering, applied mathematics and theoretical physics, information technology, operations research, biostatistics, etc. As an accessible introduction to these fields, this book is also ideal as a teaching material for students.
Автор: Colm T. Whelan; Nigel J. Mason Название: Electron Scattering ISBN: 1441934693 ISBN-13(EAN): 9781441934697 Издательство: Springer Рейтинг: Цена: 23508.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The Editors are grateful to EPSRC through its Collaborative Computational Project program (CCP2), lOPP, the Division of Atomic, Molecular, Optical and Plasma Physics (DAMOPP) and the Atomic Molecular Interactions group (AMIG) of the Institute of Physics for financial support.
Автор: Kirsten Schnorr Название: XUV Pump-Probe Experiments on Diatomic Molecules ISBN: 3319121383 ISBN-13(EAN): 9783319121383 Издательство: Springer Рейтинг: Цена: 16769.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book explores the relaxation dynamics of inner-valence-ionized diatomic molecules on the basis of extreme-ultraviolet pump-probe experiments performed at the free-electron laser (FEL) in Hamburg.
Описание: Explores the theoretical and experimental aspects of cold and ultracold molecular collisions, for students and researchers in theoretical chemistry and chemical reaction/molecular dynamics.
Автор: Casper R?nn Hoeck Название: Solving a 3D Structural Puzzle ISBN: 3319961713 ISBN-13(EAN): 9783319961712 Издательство: Springer Рейтинг: Цена: 16769.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: This book explores how nuclear magnetic resonance (NMR) spectroscopy may be used for spatial structural elucidation of novel compounds from fungal and synthetic sources. Readers will discover the exciting world of NOE (nuclear Overhauser effect), RDC (residual dipolar coupling) and J-coupling constants, both short- and long range. With emphasis on obtaining structural knowledge from these NMR observables, focus is moved from solving a static 3D structure to solving the structural space inhabited by small organic molecules.The book outlines the development and implementation of two Heteronuclear Multiple Bond Correlation-type NMR experiments, and the 3D structural elucidation of multiple known and novel compounds. In addition, a new method of back-calculating RDCs (allowing for more flexible structures to be investigated), and the synthesis and evaluation of novel chiral alignment media for ab initio determination of absolute stereochemistry of small molecules using RDCs are also included. Challenges that 3D structural generation of small compounds face are also covered in this work.
Автор: Tatyana Karabencheva-Chri Название: Combined Quantum Mechanical and Molecular Mechanical Modelling of ISBN: 0128020032 ISBN-13(EAN): 9780128020036 Издательство: Elsevier Science Рейтинг: Цена: 19875.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание:
Combined Quantum Mechanical and Molecular Mechanical Modelling of Biomolecular Interactions continues the tradition of the Advancesin Protein Chemistry and Structural Biology series has been the essential resource for protein chemists.
Each volume brings forth new information about protocols and analysis of proteins, with each thematically organized volume guest edited by leading experts in a broad range of protein-related topics.
Описание: This book focuses on the modern development of techniques for analysis of the hierarchical structure of polymers from both the experimental and theoretical points of view. Starting with molecular and crystal symmetry, the author explains fundamental and professional methods, such as wide- and small-angle X-ray scattering, neutron diffraction, electron diffraction, FTIR and Raman spectroscopy, NMR, and synchrotron radiation. In addition, the author explains another indispensable method, computer simulation, which includes energy calculation, lattice dynamics, molecular dynamics, and quantum chemistry. These various methods are described in a systematic way so that the reader can utilize them for the purpose of 3D structure analysis of polymers. Not only such analytical knowledge but also the preparation techniques of samples necessary for these measurements and the methods of analyzing the experimental data collected in this way are given in a concrete manner. Examples are offered to help master the principles of how to clarify the static structures and dynamic structural changes in the phase transitions of various kinds of crystalline polymers that are revealed by these novel methods. The examples are quite useful for readers who want to apply these techniques in finding practical solutions to concrete problems that are encountered in their own research. The principal audience for this book is made up of young professional researchers including those working in industry, but it can also be used as an excellent reference for graduate-level students. This book is the first volume of a two-volume set with Structural Science of Crystalline Polymers: A Microscopically Viewed Structure–Property Relationship being the second volume by the same author.
Автор: F.A. Gianturco; G. Stefani Название: Wavefunctions and Mechanisms from Electron Scattering Processes ISBN: 354013347X ISBN-13(EAN): 9783540133476 Издательство: Springer Рейтинг: Цена: 11173.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The Nuclear Overhauser Effect (NOE) is an important branch of NMR spectroscopy concerned with structural and conformational problems.
Автор: Mihai V. Putz; Fanica Cimpoesu; Marilena Ferbintea Название: Structural Chemistry ISBN: 3030096130 ISBN-13(EAN): 9783030096137 Издательство: Springer Рейтинг: Цена: 46118.00 р. Наличие на складе: Поставка под заказ.
Описание:
This book explains key concepts in theoretical chemistry and explores practical applications in structural chemistry. For experimentalists, it highlights concepts that explain the underlying mechanisms of observed phenomena, and at the same time provides theoreticians with explanations of the principles and techniques that are important in property design. Themes covered include conceptual and applied wave functions and density functional theory (DFT) methods, electronegativity and hard and soft (Lewis) acid and base (HSAB) concepts, hybridization and aromaticity, molecular magnetism, spin transition and thermochromism. Offering insights into designing new properties in advanced functional materials, it is a valuable resource for undergraduates of physical chemistry, cluster chemistry and structure/reactivity courses as well as graduates and researchers in the fields of physical chemistry, chemical modeling and functional materials.
Описание: In quantum crystallography, quantum mechanical wavefunctions are used to extract information about bonding and properties from the measured X-ray structure factors. The advent of quantum crystallography has resulted in form and structure factors derived from quantum mechanics which have been used in advanced refinement and wavefunction fitting.
Автор: Boris K. Vainshtein; Vladimir M. Fridkin; Vladimir Название: Modern Crystallography 2 ISBN: 3642631703 ISBN-13(EAN): 9783642631702 Издательство: Springer Рейтинг: Цена: 26122.00 р. Наличие на складе: Есть у поставщика Поставка под заказ.
Описание: The four-volume treatment Modern Crystallography presents an encyclopaedic exposition of problems concerning the structure of crystals, their growth and their properties. Structure of Crystals deals with crystal structures in inorganic and organic compounds, polymers, liquid crystals, biological crystals and macromolecules.
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