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Author: Matthew Zambrello
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Nuclear magnetic resonance spectroscopy is a powerful biophysical technique for characterizing biological macromolecules including determination of three-dimensional structure, dynamics, and ligand interactions. The advent of multidimensional NMR spectroscopy facilitated a surge of structural and dynamical investigations of biological macromolecules by yielding unmatched gains in resolution. Indeed, the biological applications of NMR depend on acquiring the best possible spectra with desirable features such as high signal-to-noise ratio and high resolution. Because such spectra must be obtainable in reasonable time frames, practical limitations, in particular prohibitive multidimensional experiment times, have restricted implementation of NMR spectroscopy for certain biological problems. To address this problem, numerous data acquisition and signal processing strategies have been developed. To reduce the burden of experiment duration, nonuniform sampling can be used for collection of higher dimensionality experiments in shorter time frames and also permits acquisition of longer evolution times along indirect dimensions to achieve higher resolution spectra. However, data acquired according to nonuniform sampling strategies is not amenable to conventional data processing techniques, namely the Fourier Transform and therefore non-Fourier methods are increasingly relied upon due to their ability to handle such data. The relative prowess of these novel techniques and data processing algorithms have yet to be compared in a systematic fashion. Part of the difficulty is that non-Fourier methods present unique challenges due to their nonlinearity, which can produce nonrandom noise and render conventional metrics for spectral quality such as signal-to-noise ratio unreliable. The in situ receiver operating characteristic analysis (IROC) is a workflow for making comparisons between NMR data acquisition strategies and processing algorithms that circumvents the traditional difficulties of spectral comparison. IROC analysis is based on the Receiver Operating Characteristic curve and utilizes synthetic signals added to empirical data and yields several robust quantitative metrics for spectral quality. In this work, the theoretical development, underlying algorithm, and practical potential of IROC analysis are first presented to show its ability to make quantitative comparisons of spectral quality in situations were other metrics fail. The IROC method is subsequently applied to experimental data to quantify the sensitivity and resolution that can be achieved through various nonuniform sampling schemes that each have different properties.
Author: Matthew Zambrello
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Nuclear magnetic resonance spectroscopy is a powerful biophysical technique for characterizing biological macromolecules including determination of three-dimensional structure, dynamics, and ligand interactions. The advent of multidimensional NMR spectroscopy facilitated a surge of structural and dynamical investigations of biological macromolecules by yielding unmatched gains in resolution. Indeed, the biological applications of NMR depend on acquiring the best possible spectra with desirable features such as high signal-to-noise ratio and high resolution. Because such spectra must be obtainable in reasonable time frames, practical limitations, in particular prohibitive multidimensional experiment times, have restricted implementation of NMR spectroscopy for certain biological problems. To address this problem, numerous data acquisition and signal processing strategies have been developed. To reduce the burden of experiment duration, nonuniform sampling can be used for collection of higher dimensionality experiments in shorter time frames and also permits acquisition of longer evolution times along indirect dimensions to achieve higher resolution spectra. However, data acquired according to nonuniform sampling strategies is not amenable to conventional data processing techniques, namely the Fourier Transform and therefore non-Fourier methods are increasingly relied upon due to their ability to handle such data. The relative prowess of these novel techniques and data processing algorithms have yet to be compared in a systematic fashion. Part of the difficulty is that non-Fourier methods present unique challenges due to their nonlinearity, which can produce nonrandom noise and render conventional metrics for spectral quality such as signal-to-noise ratio unreliable. The in situ receiver operating characteristic analysis (IROC) is a workflow for making comparisons between NMR data acquisition strategies and processing algorithms that circumvents the traditional difficulties of spectral comparison. IROC analysis is based on the Receiver Operating Characteristic curve and utilizes synthetic signals added to empirical data and yields several robust quantitative metrics for spectral quality. In this work, the theoretical development, underlying algorithm, and practical potential of IROC analysis are first presented to show its ability to make quantitative comparisons of spectral quality in situations were other metrics fail. The IROC method is subsequently applied to experimental data to quantify the sensitivity and resolution that can be achieved through various nonuniform sampling schemes that each have different properties.
Author: Vincenzo Barone
Publisher: John Wiley & Sons
ISBN: 1118008715
Category : Science
Languages : en
Pages : 608
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Book Description
Computational spectroscopy is a rapidly evolving field that is becoming a versatile and widespread tool for the assignment of experimental spectra and their interpretation as related to chemical physical effects. This book is devoted to the most significant methodological contributions in the field, and to the computation of IR, UV-VIS, NMR and EPR spectral parameters with reference to the underlying vibronic and environmental effects. Each section starts with a chapter written by an experimental spectroscopist dealing with present challenges in the different fields; comprehensive coverage of conventional and advanced spectroscopic techniques is provided by means of dedicated chapters written by experts. Computational chemists, analytical chemists and spectroscopists, physicists, materials scientists, and graduate students will benefit from this thorough resource.
Author: John L. Markley
Publisher: Oxford University Press
ISBN: 0195357426
Category : Science
Languages : en
Pages : 375
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Book Description
This book presents a critical assessment of progress on the use of nuclear magnetic resonance spectroscopy to determine the structure of proteins, including brief reviews of the history of the field along with coverage of current clinical and in vivo applications. The book, in honor of Oleg Jardetsky, one of the pioneers of the field, is edited by two of the most highly respected investigators using NMR, and features contributions by most of the leading workers in the field. It will be valued as a landmark publication that presents the state-of-the-art perspectives regarding one of today's most important technologies.
Author: Kala Bharath Pilla
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
Computational modelling of proteins that rely on either de novo or evolutionary based approaches often produce poor quality structures, primarily due to the limitations in their algorithms or forcefields. Traditional experimental techniques such as X-ray crystallography depend on narrow set of crystallographic conditions while solution/solid state nuclear magnetic resonance (NMR) spectroscopy relies on cumbersome spectral analysis and complete resonance assignments. These traditional approaches are slow and costly endeavours. Computational/experimental hybrid approaches on the other hand provide a new avenue for reliable, rapid and cost-effective structure determination. Paramagnetic NMR offers easy generation of useful and sparse structural information which can be implemented as restraints in structure prediction algorithms. Pseudocontact shifts (PCS) are the most powerful of structural restraints generated by paramagnetic NMR which are long range in nature and can be easily obtained by simple 2D NMR experiments. This thesis demonstrates different approaches involved in protein structure calculations using PCS restraints in Rosetta. Chapter 2 demonstrates structure determination using PCS restraints exclusively obtained from protein samples in microcrystalline state by magic angle spinning (MAS) NMR spectroscopy. Chapter 3 discusses the implementation of using PCS data from multiple metal centres to precisely determine the location of spins in space in a manner analogues to GPS-satellites. Chapter 4 extends the usage of PCS data from multiple metal centres to capture distinct conformational states in proteins. Chapter 5 demonstrates new techniques especially developed for structure determination of large proteins involving super secondary structure motifs (Smotifs) and data driven iterative resampling. These different computational techniques serve the goal of determining accurate 3D models using minimal experimental data, which are applicable to proteins systems that are currently beyond the realm of traditional experimental approaches.
Author: Hector C Keun
Publisher: Royal Society of Chemistry
ISBN: 184973643X
Category : Medical
Languages : en
Pages : 384
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Book Description
This book describes the state of the art in the application of NMR spectroscopy to metabolomics and will be a key title for researchers and practitioners.
Author: Nina C. Gonnella
Publisher: CRC Press
ISBN: 135102373X
Category : Medical
Languages : en
Pages : 331
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Book Description
The isolation and structural characterization of substances present at very low concentrations, as is necessary to satisfy regulatory requirements for pharmaceutical drug degradants and impurities, can present scientific challenges. The coupling of HPLC with NMR spectroscopy has been at the forefront of cutting-edge technologies to address these issues. LC-NMR: Expanding the Limits of Structure Elucidation presents a comprehensive overview of key concepts in HPLC and NMR that are required to achieve definitive structure elucidation with very low levels of analytes. Because skill sets from both of these highly established disciplines are involved in LC-NMR, the author provides introductory background to facilitate readers’ proficiency in both areas, including an entire chapter on NMR theory. The much-anticipated second edition provides guidance in setting up LC-NMR systems, discussion of LC methods that are compatible with NMR, and an update on recent hardware and software advances for system performance, such as improvements in magnet design, probe technology, and solvent suppression techniques that enable unprecedented mass sensitivity in NMR. This edition features methods to quantify concentration and assess purity of isolated metabolites on the micro scale and incorporates computational approaches to accelerate the structure elucidation process. The author also includes implementation and application of qNMR and automated and practical use of computational chemistry combined with QM and DFT to predict highly accurate NMR chemical shifts. The text focuses on current developments in chromatographic-NMR integration, with particular emphasis on utility in the pharmaceutical industry. Applications include trace analysis, analysis of mixtures, and structural characterization of degradation products, impurities, metabolites, peptides, and more. The text discusses novel uses and emerging technologies that challenge detection limits as well future directions for this important technique. This book is a practical primary resource for NMR structure determination—including theory and application—that guides the reader through the steps required for isolation and NMR structure elucidation on the micro scale.
Author: Satyajit Dey Sarker
Publisher: Elsevier
ISBN: 0443161038
Category : Science
Languages : en
Pages : 532
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Book Description
Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research Features clearly illustrated chapters contributed by highly reputable researchers Covers all key areas in phytochemical research, including virtual screening and metabolomics
Author: Krystyna Kamienska-Trela
Publisher: Royal Society of Chemistry
ISBN: 1849731470
Category : Reference
Languages : en
Pages : 553
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Book Description
Each volume of "Nuclear Magnetic Resonance" comprises a combination of annual and biennial reports which together provide comprehensive coverage of the literature on this topic.
Author: The Nuclear Magnetic Resonance Society of Japan
Publisher: Springer
ISBN: 9811059667
Category : Science
Languages : en
Pages : 634
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Book Description
This book describes the advanced developments in methodology and applications of NMR spectroscopy to life science and materials science. Experts who are leaders in the development of new methods and applications of life and material sciences have contributed an exciting range of topics that cover recent advances in structural determination of biological and material molecules, dynamic aspects of biological and material molecules, and development of novel NMR techniques, including resolution and sensitivity enhancement. First, this book particularly emphasizes the experimental details for new researchers to use NMR spectroscopy and pick up the potentials of NMR spectroscopy. Second, the book is designed for those who are involved in either developing the technique or expanding the NMR application fields by applying them to specific samples. Third, the Nuclear Magnetic Resonance Society of Japan has organized this book not only for NMR members of Japan but also for readers worldwide who are interested in using NMR spectroscopy extensively.
Author: Andrew J. Dingley
Publisher: IOS Press
ISBN: 1607506947
Category : Medical
Languages : en
Pages : 488
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Book Description
Nuclear Magnetic Resonance (NMR) spectroscopy is the most powerful technique for characterization of biomolecular structures at atomic resolution in the solution state. This timely book, entitled "Biomolecular NMR Spectroscopy," focuses on the latest state-of-the-art NMR techniques for characterization of biological macromolecules in the solid and solution state. The editors, Dr. Andrew Dingley (University of Auckland, New Zealand) and Dr. Steven Pascal (Massey University, New Zealand) have organized the book into four sections, covering the following topics: sample preparation, structure and dynamics of proteins, structure and dynamics of nucleic acids and protein-nucleic acid complexes, and rapid and hybrid techniques--
