Download or read book Ab Initio and Nuclear Magnetic Resonance Probes of Molecular Structure and Dynamics written by Ryan Andrew Olsen and published by . This book was released on 2005 with total page 290 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Magnetic Resonance Probes of Molecular Dynamics written by R. Tycko and published by Springer Science & Business Media. This book was released on 2003-07-31 with total page 576 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nuclear Magnetic Resonance Probes of Molecular Dynamics describes the theoretical basis and experimental techniques that make modern NMR spectroscopy a powerful and flexible tool for probing molecular dynamics in chemical, physical, and biochemical systems. Individual chapters, written by leaders in the development and application of NMR from around the world, treat systems that range from synthetic polymers, liquid crystals, and catalysts to proteins and oligonucleotides and techniques that include deuterium NMR, magic angle spinning, multidimensional spectroscopy, and magnetic resonance imaging. A combination of elementary and advanced material makes the book a useful introduction to the field for students at the graduate level as well as an important reference for practising NMR spectroscopists.
Download or read book Models of Chemical Structure and Dynamics Via Nuclear Magnetic Resonance and Ab Initio Computational Chemistry written by Jinfeng Lai and published by . This book was released on 2009 with total page 137 pages. Available in PDF, EPUB and Kindle. Book excerpt: Second, the combination of NMR and ab initio calculations has been applied to the field of catalysis. We find that specific position of the peripheral substitutions outside the central chiral pocket accounts for most of the discrepancies in fundamental physicochemical properties among related cinchona alkaloids via a combination of energetic and entropic effects. These differences in physicochemical properties are ultimately responsible for the differences in chemical reactivity that make each molecule so unique. Finally, we make use of dynamic NMR and ab initio calculations to investigate the rotational barriers of a series of pyridine thiocarboxamides, and identify different electronic and structural factors that contribute to changes in the energetic processes. Comparison between thiocarboxamides and their corresponding amide analogues highlights the important role of the resonance interaction proposed by the canonical amide resonance model.
Download or read book The Chemistry of Hyperpolarized Magnetic Resonance Probes written by Eul Hyun Suh and published by Academic Press. This book was released on 2024-06-01 with total page 266 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Chemistry of Hyperpolarized Magnetic Resonance Probes, Volume Seven focuses on the chemical aspects of hyperpolarized NMR/MRI technology, with synthesis and characterizations of labeled compounds discussed from a practical point-of-view. A brief overview of the various hyperpolarization techniques are given, with the optimization of hyperpolarization conditions and the determination of critical parameters such as polarization level and T1 relaxation values described. A practical guide on the in vivo applications of hyperpolarized compounds in small animals is also included. - Helps readers understand the structural features that determine the properties of HP-probes, such as chemical shift and relaxation times - Aids readers in selecting stable isotope labeled probes for hyperpolarized NMR/MRI applications - Teachers readers how to use the most appropriate synthetic methodology for the labeled probes - Covers how to find the most suitable polarization technique (DNP, PHIP etc.) for the probe
Download or read book Nuclear Magnetic Resonance written by G A Webb and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 564 pages. Available in PDF, EPUB and Kindle. Book excerpt: As a spectroscopic method, Nuclear Magnetic Resonance (NMR) has seen spectacular growth over the past two decades, both as a technique and in its applications. Today the applications of NMR span a wide range of scientific disciplines, from physics to biology to medicine. Each volume of Nuclear Magnetic Resonance comprises a combination of annual and biennial reports which together provide comprehensive of the literature on this topic. This Specialist Periodical Report reflects the growing volume of published work involving NMR techniques and applications, in particular NMR of natural macromolecules which is covered in two reports: "NMR of Proteins and Acids" and "NMR of Carbohydrates, Lipids and Membranes". For those wanting to become rapidly acquainted with specific areas of NMR, this title provides unrivalled scope of coverage. Seasoned practitioners of NMR will find this an in valuable source of current methods and applications. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis.
Download or read book Density Functional Calculation of Nuclear Magnetic Resonance and Nuclear Quadrupole Resonance Properties written by Shaohui Zheng and published by . This book was released on 2009 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density Functional simulations of solution phase Nuclear MagneticResonance properties are still a challenge and there are manyunknown questions, e.g. hydrogen--bonding influences, thermalmotion--vibration--rotation effects, the first and second solvationshell configuration etc. Another important property is the ElectricField Gradient in Nuclear Quadrupole Resonance and solid state NMR. My research topics focused on these research fields. Initially wehave successfully set up static explicit solvent models forRuthenium complexes in different solvents. The chemical shifts werereproduced well compared to the experiment. Further, we haveperformed benchmark calculations for Pt chemical shifts in differentPlatinum complexes and applied the Natural Bond Orbitaltwo--component relativistic analysis to gain a deep insight intoelectronic structures and density influences on chemical shieldingof Platinum. In the third project, ab initio Molecular Dynamics (MD)has been applied to model two different solvents and to calculateHg--C spin--spin coupling constants for \hgcntwo\ and \hgmecl. Theaveraged couplings from the Molecular Dynamics were verysatisfactory compared to the experimental coupling. A NBO/NLMOanalysis also has been performed to explore the solvent effects. Another project has been concerned with Natural Bond Orbitalanalysis of the Electric Field Gradient. We have successfullydeveloped a scalar relativistic methodology for the analysis andapplied it to different atoms including the transition metalRuthenium.
Download or read book NUCLEAR MAGNETIC RESONANCE PROBES OF MEMBRANE BIOPHYSICS STRUCTURE AND DYNAMICS written by and published by . This book was released on 2010 with total page 688 pages. Available in PDF, EPUB and Kindle. Book excerpt: The phospholipid membrane is a self-assembled, dynamic molecular system that may exist alone in association with only water, or in complex systems comprised of multiple lipid types and proteins. In this dissertation the intra- and inter-molecular forces responsible for the atomistic, molecular and collective equilibrium structure and dynamics are studied by nuclear magnetic resonance spectroscopy (NMR). The multi-nuclear NMR measurements and various experimental techniques are able to provide data that enable the characterization of the hierarchical spatio-temporal organization of the phospholipid membrane. The experimental and theoretical studies conducted target membrane interactions ranging from model systems composed of only water and lipids, to multiple component domain forming membranes that are in association with peripheral and trans-membrane proteins. These measurements consisit of frequency spectrum lineshapes and nuclear-spin relaxation rates obtained using2H NMR, 13C NMR, 31P NMR and1H NMR. The changes of these experimental observables are interpreted within a statistical thermodynamic framework that allows the membrane structure, activation energies, and correlation times of motion to be determined. The cases presented demonstrate how fundamental principles of NMR spectroscopy may be applied to a host of membranes, leading to the biophysical characterization of membrane structure and dynamics.
Download or read book Nuclear Magnetic Resonance of Biological Macromolecules Part C written by and published by Academic Press. This book was released on 2005-05-04 with total page 670 pages. Available in PDF, EPUB and Kindle. Book excerpt: The critically acclaimed laboratory standard, Methods in Enzymology, is one of the most highly respected publications in the field of biochemistry. Since 1955, each volume has been eagerly awaited, frequently consulted, and praised by researchers and reviewers alike. The series contains much material still relevant today - truly an essential publication for researchers in all fields of life sciences. Nuclear Magnetic Resonance of Biological Macromolecules, Part C is written with a "hands-on" perspective. That is, practical applications with critical evaluations of methodologies and experimental considerations needed to design, execute, and interpret NMR experiments pertinent to biological molecules.* One of the most highly respected publications in the field of biochemistry since 1955 * Frequently consulted, and praised by researchers and reviewers alike * Truly an essential publication for anyone in any field of the life sciences
Download or read book Nuclear Magnetic Resonance of Paramagnetic Macromolecules written by G.N. la Mar and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 403 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since A. Kowalsky's first report of the spectrum of cytochrome c in 1965, interest in the detection, assignment and interpretation of paramagnetic molecules has surged, especially in the last decade. Two classes of systems have played a key role in the development of the field: heme proteins and iron-sulfur proteins. These two systems are unique in many respects, one of which is that they contain well-defined chromophores, each of which can be studied in detail outside the protein matrix. They are the most successfully studied macromolecules, and the first eight and last six of the seventeen contributions to this book deal with heme and/or iron-sulfur proteins. The middle three chapters survey the progress on, and significant promise of, more difficult systems which do not possess a chromophore, but which have nevertheless yielded remarkable insights into their structure.
Download or read book Molecular Dynamics Simulations to Determine Structure and Dynamics of Biomolecules Using Nuclear Magnetic Resonance Data written by Alain Peter Nanzer and published by . This book was released on 1996 with total page 125 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Magnetic Resonance of Biological Macromolecules Part B written by and published by Elsevier. This book was released on 2001-07-12 with total page 487 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume and its companion, Volume 338, supplement Volumes 176, 177, 239, and 261. Chapters are written with a "hands-on" perspective. That is, practical applications with critical evaluations of methodologies and experimental considerations needed to design, execute, and interpret NMR experiments pertinent to biological molecules.
Download or read book Applications of Nuclear Magnetic Resonance Spectroscopy to Probe Molecular and Protein Dynamics written by Thomas Kevin Hitchens and published by . This book was released on 1997 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Magnetic Resonance written by and published by Royal Society of Chemistry. This book was released on 2014-05-21 with total page 569 pages. Available in PDF, EPUB and Kindle. Book excerpt: Now in its 43rd volume, the Specialist Periodical Report in Nuclear Magnetic Resonance presents comprehensive and critical reviews of the recent literature, providing the reader with an informed summary of the field from invited authors. Several chapters in this volume are devoted to biochemistry, focussing on carbohydrates, lipids, and proteins and nucleic acids; Malcolm Prior also presents a chapter examining the recent literature of NMR in living systems and Cynthia Jameson reviews the theoretical and physical aspects of nuclear shielding, while Jaroslaw Jazwinski examines the theoretical aspects of spin-spin couplings. The lead volume editor, Krystyna Kamienska-Trela, presents a chapter on the applications of spin-spin couplings. Anyone wishing to update themselves on the recent and hottest developments in NMR will benefit from this volume, which deserves a place in any library or NMR facility. Purchasers of the print edition can register for free access to the electronic edition by returning the enclosed registration card.
Download or read book Nuclear Magnetic Resonance Spectroscopy written by Joseph B. Lambert and published by John Wiley & Sons. This book was released on 2019-01-04 with total page 485 pages. Available in PDF, EPUB and Kindle. Book excerpt: Combines clear and concise discussions of key NMR concepts with succinct and illustrative examples Designed to cover a full course in Nuclear Magnetic Resonance (NMR) Spectroscopy, this text offers complete coverage of classic (one-dimensional) NMR as well as up-to-date coverage of two-dimensional NMR and other modern methods. It contains practical advice, theory, illustrated applications, and classroom-tested problems; looks at such important ideas as relaxation, NOEs, phase cycling, and processing parameters; and provides brief, yet fully comprehensible, examples. It also uniquely lists all of the general parameters for many experiments including mixing times, number of scans, relaxation times, and more. Nuclear Magnetic Resonance Spectroscopy: An Introduction to Principles, Applications, and Experimental Methods, 2nd Edition begins by introducing readers to NMR spectroscopy - an analytical technique used in modern chemistry, biochemistry, and biology that allows identification and characterization of organic, and some inorganic, compounds. It offers chapters covering: Experimental Methods; The Chemical Shift; The Coupling Constant; Further Topics in One-Dimensional NMR Spectroscopy; Two-Dimensional NMR Spectroscopy; Advanced Experimental Methods; and Structural Elucidation. Features classical analysis of chemical shifts and coupling constants for both protons and other nuclei, as well as modern multi‐pulse and multi-dimensional methods Contains experimental procedures and practical advice relative to the execution of NMR experiments Includes a chapter-long, worked-out problem that illustrates the application of nearly all current methods Offers appendices containing the theoretical basis of NMR, including the most modern approach that uses product operators and coherence-level diagrams By offering a balance between volumes aimed at NMR specialists and the structure-determination-only books that focus on synthetic organic chemists, Nuclear Magnetic Resonance Spectroscopy: An Introduction to Principles, Applications, and Experimental Methods, 2nd Edition is an excellent text for students and post-graduate students working in analytical and bio-sciences, as well as scientists who use NMR spectroscopy as a primary tool in their work.
Download or read book Calculation of NMR and EPR Parameters written by Martin Kaupp and published by John Wiley & Sons. This book was released on 2006-03-06 with total page 621 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the first book to present the necessary quantum chemical methods for both resonance types in one handy volume, emphasizing the crucial interrelation between NMR and EPR parameters from a computational and theoretical point of view. Here, readers are given a broad overview of all the pertinent topics, such as basic theory, methodic considerations, benchmark results and applications for both spectroscopy methods in such fields as biochemistry, bioinorganic chemistry as well as with different substance classes, including fullerenes, zeolites and transition metal compounds. The chapters have been written by leading experts in a given area, but with a wider audience in mind. The result is the standard reference on the topic, serving as a guide to the best computational methods for any given problem, and is thus an indispensable tool for scientists using quantum chemical calculations of NMR and EPR parameters. A must-have for all chemists, physicists, biologists and materials scientists who wish to augment their research by quantum chemical calculations of magnetic resonance data, but who are not necessarily specialists in these methods or their applications. Furthermore, specialists in one of the subdomains of this wide field will be grateful to find here an overview of what lies beyond their own area of focus.
Download or read book Nuclear Magnetic Resonance of Biological Macromolecules Part A written by and published by Elsevier. This book was released on 2001-07-12 with total page 513 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume and its companion, Volume 339, supplement Volumes 176, 177, 239, and 261. Chapters are written with a "hands-on" perspective. That is, practical applications with critical evaluations of methodologies and experimental considerations needed to design, execute, and interpret NMR experiments pertinent to biological molecules.
Download or read book Nuclear Magnetic Shieldings and Molecular Structure written by J. A. Tossell and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 586 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern approaches to the theoretical computation and experimental determination of NMR shielding tensors are described in twenty-nine papers based on lectures presented at the NATO ARW. All of the most popular computational methods are reviewed and recent progress is described in their application to chemical, biochemical, geochemical and materials science problems. Experimental studies on NMR shieldings in gases, liquids and solids are also included, with special emphasis placed upon the relationship between NMR shielding and geometric structure and upon tests of the accuracy of the various computational methods. Qualitative MO schemes and semiempirical approaches are also considered in light of the computational results. This is a valuable book for anyone interested in how the NMR shielding tensor can be used to determine the geometric and electronic structures of molecules and solids. (abstract) Modern methods for computing and measuring nuclear magnetic resonance shielding tensors are described in papers by a great number of leaders in the field. The most popular methods for quantum mechanically calculating NMR shielding tensors are reviewed and many applications of these methods are described to problems in chemistry, biochemistry, geochemistry and materials science. The focus of the papers is on the relationship of the NMR shielding tensor to the geometric and electronic structure of molecules or solids.
