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.
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.
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.
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
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--
This volume on metabonomics provides detailed information on the procedures involved in nuclear magnetic resonance (NMR) spectroscopy, gas chromatography-mass spectrometry (GS-MS), liquid chromatography-mass spectrometry (LC-MS), and capillary electrophoresis-mass spectrometry (CE-MS). Chapters focus on technologies and chemometrics, generation of metabonomics data, extraction of meaningful information from data, drug development, toxicology, diagnostics, and describing metabonomics as an essential part of systems biology. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls.
The International Conference of Computational Methods in Sciences and Engineering (ICCMSE) is unique in its kind. It regroups original contributions from all fields of the traditional Sciences, Mathematics, Physics, Chemistry, Biology, Medicine and all branches of Engineering. The aim of the conference is to bring together computational scientists from several disciplines in order to share methods and ideas. More than 370 extended abstracts have been submitted for consideration for presentation in ICCMSE 2004. From these, 289 extended abstracts have been selected after international peer review by at least two independent reviewers.
Volume One of this two-volume sequence focuses on the basic characterization of known protein structures, and structure prediction from protein sequence information. Eleven chapters survey of the field, covering key topics in modeling, force fields, classification, computational methods, and structure prediction. Each chapter is a self contained review covering definition of the problem and historical perspective; mathematical formulation; computational methods and algorithms; performance results; existing software; strengths, pitfalls, challenges, and future research.
Diese Neuauflage behandelt auch die methodischen Fortschritte in der NMR-Spektroskopie, die seit der ersten Auflage gemacht wurden. Dazu gehören die indirekten Nachweismethoden, die die Empfindlichkeit wesentlich gesteigert haben; die drei- und mehrdimensionale NMR mit ihrer erhöhten spektralen Auflösung und Korrelationsvermögen; neue Programme, die die Molekularmechanik und dynamische Rechnungen ausnutzen und mit denen man komplexe zwei- und mehrdimensionale NMR- Spektren genau auswerten kann; und das Gradientenverfahren, das die Untersuchungszeit wesentlich verkürzt. Die Neuauflage behält den bewährten Aufbau der ersten Ausgabe bei: Einführende Kapitel mit Beschreibungen, den Grundlagen der Theorie und den experimentellen Aspekten stehen Anwendungskapiteln voran, die die Breite der Forschungsgebiete und Verbindungsklassen illustrieren. Aus Besprechungen der ersten Auflage: ... mit seinem einzigartigen Inhalt und praktischen Wert wird es seinen Platz auf den Bücherbrettern der meisten NMR-Laboratorien finden. (Journal of Natural Products)
The three-volume set LNCS 10433, 10434, and 10435 constitutes the refereed proceedings of the 20th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2017, held inQuebec City, Canada, in September 2017. The 255 revised full papers presented were carefully reviewed and selected from 800 submissions in a two-phase review process. The papers have been organized in the following topical sections: Part I: atlas and surface-based techniques; shape and patch-based techniques; registration techniques, functional imaging, connectivity, and brain parcellation; diffusion magnetic resonance imaging (dMRI) and tensor/fiber processing; and image segmentation and modelling. Part II: optical imaging; airway and vessel analysis; motion and cardiac analysis; tumor processing; planning and simulation for medical interventions; interventional imaging and navigation; and medical image computing. Part III: feature extraction and classification techniques; and machine learning in medical image computing.
