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Acta Acustica united with Acustica     Full-text available via subscription   (Followers: 7)
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American Journal of Applied Sciences     Open Access   (Followers: 28)
American Journal of Condensed Matter Physics     Open Access   (Followers: 2)
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Annalen der Physik     Hybrid Journal   (Followers: 2)
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Annals of Nuclear Medicine     Hybrid Journal   (Followers: 3)
Annals of Physics     Hybrid Journal   (Followers: 2)
Annual Reports on NMR Spectroscopy     Full-text available via subscription   (Followers: 1)
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Annual Review of Condensed Matter Physics     Full-text available via subscription   (Followers: 1)
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APL Materials     Open Access   (Followers: 2)
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Applied Radiation and Isotopes     Hybrid Journal   (Followers: 5)
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Applied Spectroscopy Reviews     Hybrid Journal   (Followers: 2)
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Axioms     Open Access  
Bangladesh Journal of Medical Physics     Open Access  
Bauphysik     Hybrid Journal   (Followers: 1)
Biomaterials     Hybrid Journal   (Followers: 27)
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Biomedical Imaging and Intervention Journal     Open Access   (Followers: 5)
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Brazilian Journal of Physics     Hybrid Journal  
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Bulletin of Materials Science     Open Access   (Followers: 36)
Bulletin of the Atomic Scientists     Full-text available via subscription   (Followers: 4)
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Canadian Journal of Physics     Full-text available via subscription   (Followers: 1)
Cells     Open Access   (Followers: 1)
Central European Journal of Physics     Hybrid Journal   (Followers: 1)
Chinese Journal of Astronomy and Astrophysics     Full-text available via subscription   (Followers: 1)
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Cohesion and Structure     Full-text available via subscription   (Followers: 2)
Colloid Journal     Hybrid Journal   (Followers: 2)
Communications in Mathematical Physics     Hybrid Journal   (Followers: 2)
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Composites Part A : Applied Science and Manufacturing     Hybrid Journal   (Followers: 27)
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Contributions to Plasma Physics     Hybrid Journal   (Followers: 2)
COSPAR Colloquia Series     Full-text available via subscription   (Followers: 1)
Cryogenics     Hybrid Journal   (Followers: 12)
Current Applied Physics     Full-text available via subscription   (Followers: 4)
Diamond and Related Materials     Hybrid Journal   (Followers: 12)
Differential Equations and Nonlinear Mechanics     Open Access   (Followers: 4)
Doklady Physics     Hybrid Journal   (Followers: 1)
Dynamical Properties of Solids     Full-text available via subscription  

        1 2 3 4 5 6 | Last

Journal Cover Annual Reports on NMR Spectroscopy
   Journal TOC RSS feeds Export to Zotero [3 followers]  Follow    
   Full-text available via subscription Subscription journal
     ISSN (Print) 0066-4103
     Published by Elsevier Homepage  [2563 journals]   [SJR: 0.743]   [H-I: 25]
  • Copyright
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83




      PubDate: 2014-07-26T20:42:12Z
       
  • Contributors
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83




      PubDate: 2014-07-26T20:42:12Z
       
  • Preface
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Graham A. Webb



      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter One Dynamic Pictures of Proteins by NMR
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Hazime Saitô
      Revealing dynamic pictures of globular or membrane proteins in solution, solid and membrane are undoubtedly essential for understanding their biological functions as well as their physical properties. First, we outline various types of approaches based on solution and solid state NMR experiments, to analyze protein dynamics utilizing their specific spin-relaxation rate parameters, including longitudinal (R 1) and transverse (R 2) relaxation rates in the laboratory frame, nuclear Overhauser enhancement (η), longitudinal relaxation rates (R 1ρ ) in the rotating frame, analysis of dipolar or quadrupolar couplings, chemical shift anisotropy, dynamic interference, chemical exchange, etc. Further, we examine their applications to reveal dynamic pictures of a variety of biologically important globular and membrane proteins, in solution, solid and biomembrane in relation to their biological functions.


      PubDate: 2014-07-26T20:42:12Z
       
  • Index
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83




      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Five Covariance NMR and Small Molecule Applications
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Martin Jaeger , Ruud L.E.G. Aspers
      Covariance NMR or the processing of NMR data according to statistical principles has grown into a powerful tool for structure elucidation, signal assignments and identification of mixture constituents. Experimental data processing by covariance can either replace or accompany the traditional Fourier transformation. The covariance formalism for NMR spectroscopy is visualized through matrix representations of data arrays or spectra and their algebraic transformations. Illustrative examples are given as simple matrix calculations for the most common covariance processing strategies. Four types of covariance treatments are distinguished for use with 2-dimensional NMR: direct, indirect, unsymmetrical or generalized, and multidimensional covariance. The covariance formalism proved its strength in enhancing spectral resolution, increasing sensitivity or decreasing experiment time, and providing access to spectra displaying correlations between insensitive heteronuclei. In particular, the combination with non-uniform sampling and pure shift or homo-decoupling techniques is discussed. The use of synchronous and asynchronous correlation spectra, as known from other spectroscopic technologies, is reviewed with respect to NMR. Applications to small molecules are collected, providing an introduction to the interpretation and demonstrating the practical aspects, the results and the advantages of the covariance processing strategies, such as improved sensitivity and resolution or the visualization of exotic correlations.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Four Solid-State Nuclear Magnetic Resonance in Pharmaceutical
           Compounds
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Gustavo Alberto Monti , Ana Karina Chattah , Yamila Garro Linck
      The solid-state characterization of novel pharmaceutical compounds remains an important issue. Solid-state NMR is one of the techniques of choice to gain information when other techniques are not available. Knowledge of the molecular structure in the solid state can lead to better design and control the behaviour of the drug as it affects important properties such as solubility in aqueous medium. Many different NMR experiments can be performed to obtain either structural or dynamic information on very broad space and time ranges, respectively. Contrary to others techniques, not only crystalline material but also amorphous materials can be studied by SSNMR. These and other aspects make SSNMR a very powerful technique to obtain relevant information on solids pharmaceutical forms. We will discuss the SSNMR most common experiments used to investigate pharmaceutical compounds, including one- and two-dimensional experiments and relaxation time measurements. Additionally, we will mention some aspects of first principle calculation. Also we highlight the importance of NMR as a multinuclear technique. We will focus on SSNMR applied for characterization of new developed active pharmaceutical compounds and formulated drugs. We will pay attention to some particular topics as polymorphism, complexes with cyclodextrin and an emerging issue in pharmaceutical industry as it is the development of cocrystals. NMR crystallography is also discussed.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Three Solid-State 17O NMR Studies of Biomolecules
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Alan Wong , Fabrizia Poli
      Since the 1990s, we have witnessed a steady progress in solid-state 17O NMR spectroscopy for biomolecules. Up until today, majority of the reported studies are considered as preliminary works, but significant, for laying the foundations of 17O NMR applications to biological solids. This has taken over 20 years with nearly 100 studies in methodology developments and NMR assessments. Currently, the field is entering an exciting stage where small biomolecules can routinely be characterized and new area of research can be exploited, such as investigations of macromolecules and multi-dimensional correlation experiments. This review provides a summary of the important contributions and millstones in the field, including the methodologies for probing the dilute 17O-spin in biomolecules and the investigations of the nuclear properties in relationships to the oxygen local surroundings.


      PubDate: 2014-07-26T20:42:12Z
       
  • Chapter Two Recent Progress in the Solid-State NMR Studies of Short
           Peptides Techniques, Structure and Dynamics
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 83
      Author(s): Agata Jeziorna , Slawomir Kazmierski , Piotr Paluch , Ewa Skorupska , Marek J. Potrzebowski
      In this chapter, progress in the solid-state NMR studies of short peptides published during the last 10 years is reviewed. The chapter is divided into sections. After the preface, Section 2 presents a comprehensive introduction to the modern NMR techniques which are used in structural studies of peptides. Techniques employing fast magic-angle spinning with sample rotation over 40kHz are highlighted. Two-dimensional homo- and heteronuclear correlation experiments with inverse detection (based on J and dipolar interactions) are discussed for spin I =1/2 nuclei as well as for quadrupolar nuclei (I >1/2). Section 3 reviews methodologies which are employed to analysis of molecular dynamics of peptides in the solid state. Tools for inspection of local molecular motions in different time scales such as measurements of relaxation times, chemical shift anisotropies, line-shape analysis of static spectra and heteronuclear dipolar couplings obtained by means of recoupling sequences are shortly discussed. Section 4 is devoted to problem of polymorphism and solvatomorphism. Special attention is paid to NMR study of hydrates and their solid-state transformations. In Section 5, the complementarity of theoretical (GIPAW, GIAO, ONIOM) and NMR methods in structural analysis of peptides in the solid state is reviewed. The attention is paid to the assignment problem, refinement of crystal and molecular structure for disordered peptides and correlations between theoretical and experimental shielding parameters for systems which are under fast exchange regime.


      PubDate: 2014-07-26T20:42:12Z
       
  • Index
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82




      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Four 1H NMR Spectroscopy and MR Imaging with Hyperpolarised
           Substances
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Dirk Graafen , Sandro Ebert , Oliver Neudert , Lisandro Buljubasich , María Belén Franzoni , Jan Falk Dechent , Kerstin Münnemann
      Despite their wide applicability in natural sciences, NMR and MRI still suffer from their inherently low sensitivity. This can be overcome by hyperpolarisation techniques, such as parahydrogen-induced polarisation and dynamic nuclear polarisation. Here, we focus on the generation of 1H-hyperpolarised substances with both methods. We especially address the severe lifetime issue of the accomplished 1H hyperpolarisation by demonstrating the production of hyperpolarised liquids in a continuous flow fashion and the storage of hyperpolarisation in slowly relaxing singlet states. Another problem of hyperpolarised proton NMR and MRI is the generation of contrast between a small amount of hyperpolarised molecules and a vast thermal background signal. In this contribution, we show the possibility to use the special signal pattern that is inherent to the hyperpolarisation method to generate excellent MRI contrast which may open up unprecedented opportunities to use the standard MRI nucleus 1H, for example, biomedical applications in future.


      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Five Solid-State 1H NMR Studies of Homonuclear Dipolar Couplings
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Pierre Thureau , Giulia Mollica , Fabio Ziarelli , Stéphane Viel
      We review here the different methodologies used to study 1H homonuclear dipolar couplings in solid-state NMR. Because most protonated powder samples contain clusters of strongly coupled 1H nuclei, structural studies based on the measurement of individual 1H homonuclear dipolar couplings have long been severely restricted. Driven by faster MAS frequencies, higher magnetic fields, pulse sequence and computing developments, major improvements have been achieved in this field over the last decade. We describe here the solid-state NMR techniques that have been developed recently, with special attention to the experiments based on 1H spin diffusion and double-quantum recoupling. For these experiments, a comprehensive description of the spin dynamics involved is provided. Finally, an overview of the most promising emerging techniques is also given.


      PubDate: 2014-04-25T06:41:39Z
       
  • Copyright
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82




      PubDate: 2014-04-25T06:41:39Z
       
  • Contributors
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82




      PubDate: 2014-04-25T06:41:39Z
       
  • Preface
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Graham A. Webb



      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter One NMR Crystallography
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Charlotte Martineau , Jürgen Senker , Francis Taulelle
      During the past decade, NMR crystallography has emerged as a complementary strategy to the usual diffraction techniques for structure determination. Solid-state NMR (ss-NMR) has indeed proved its efficiency, when combined with diffraction data and possibly molecular modelling, for providing the average structure of compounds. As ss-NMR is not restricted to boundary conditions, further insights into parts of crystals that are not necessarily periodic, like distribution of atoms or groups of atoms with similar electron density, local disorder, mobility, etc., can also be obtained. This combined approach has found many applications for a wide range of materials; some of the most recent examples for extended inorganic solids and molecular compounds are reported in this review, highlighting the potential of this approach for a broad variety of research fields from drugs to material science.


      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Two NMR Studies of Purines☆
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Martin Dračínský , Radek Pohl
      The experimental NMR methods and theoretical calculations of NMR parameters used in the studies of purine derivatives are reviewed. The first part of this chapter brings an overview of the experimental techniques that are commonly used for hydrogen, carbon and nitrogen NMR signal detection and assignment, followed by a detailed discussion of the influence of purine substitution on NMR parameters. The applications of solid-state NMR methods and the calculations of chemical shifts and indirect coupling constants of purines are also reviewed. The second part of this chapter summarises recent applications (since 2005) of these techniques in the studies of purine structure and interactions.


      PubDate: 2014-04-25T06:41:39Z
       
  • Chapter Three Quantification and Visualization of the Anisotropy Effect in
           NMR Spectroscopy by Through-Space NMR Shieldings
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 82
      Author(s): Erich Kleinpeter
      The anisotropy effect of functional groups (respectively the ring-current effect of aryl moieties) in 1H NMR spectra has been computed as spatial NICS (through-space NMR chemical shieldings) and visualized by iso-chemical-shielding surfaces of various size and low(high)field direction. Hereby, the anisotropy/ring-current effect, which proves to be the molecular response property of spatial NICS, can be quantified and can be readily employed for assignment purposes in proton NMR spectroscopy—characteristic examples of stereochemistry and position assignments (the latter in supramolecular structures) will be given. In addition, anisotropy/ring-current effects in 1H NMR spectra can be quantitatively separated from the second dominant structural effect in proton NMR spectra, the steric compression effect, pointing into the reverse direction, and the ring-current effect, by far the strongest anisotropy effect, can be impressively employed to visualize and quantify (anti)aromaticity and to clear up standing physical-organic phenomena as are pseudo-, spherical, captodative, homo- and chelatoaromaticity, to characterize the π-electronic structure of, for example, fulvenes, fulvalenes, annulenes or fullerenes and to differentiate aromatic and quinonoid structures.


      PubDate: 2014-04-25T06:41:39Z
       
  • Index
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81




      PubDate: 2014-01-27T07:24:03Z
       
  • Index
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79




      PubDate: 2014-01-27T07:24:03Z
       
  • Index
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80




      PubDate: 2014-01-27T07:24:03Z
       
  • Copyright
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81




      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Five Dependencies of J-Couplings upon Dihedral Angles on Proteins
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Pedro Salvador
      Indirect spin–spin coupling constants, or simply J-couplings, are one of the most useful and widely used NMR parameters for structure determination. Accurate analytic representation of their structural dependence is crucial for quantitative analysis. The dependence of vicinal J-coupling constants upon the dihedral angle of the coupled nuclei was first established by Karplus more than 50 years ago. Since then, Karplus original equations have been extensively modified and generalized in order to account for different effects upon the J-coupling values. In this work, we critically analyse the use of such Karplus-type equations for the description of the dihedral dependence of J-couplings derived from both experiment and first principles. The use of alternative nonanalytic expressions is also discussed. Finally, we have collected the most accurate J-coupling parameterizations of the recent literature, particularly those that exhibit explicit dependence upon the dihedral angles that govern the backbone and side-chain conformations of polypeptide chains.


      PubDate: 2014-01-11T04:34:01Z
       
  • Preface
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Graham A. Webb



      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter One Recent Advances in Solid-State 67Zn NMR Studies From
           Nanoparticles to Biological Systems
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Yining Huang , Andre Sutrisno
      In this chapter, we summarize the tremendous advances in 67Zn solid-state NMR (SSNMR) spectroscopy and its applications over the last two decades. 67Zn is the only NMR-active isotope of zinc with NMR unfavourable nuclear properties such as a small gyromagnetic ratio, a low natural abundance and a relatively large quadrupole moment. As a result, 67Zn SSNMR spectroscopy had historically been very challenging. However, in recent years, 67Zn SSNMR spectroscopy has increasingly played an important role in characterizing zinc-containing solids. The increased feasibility of 67Zn SSNMR spectroscopy can be credited, in large part, to several factors such as the increased accessibility of ultrahigh-magnetic-field NMR instruments, the development of sensitivity-enhancement techniques for quadrupolar nuclei and the availability of first-principle calculations of NMR parameters of solids. The examples provided in this chapter illustrate that 67Zn SSNMR spectroscopy is indeed a powerful tool for characterizing a wide range of zinc-containing materials from semiconducting nanoparticles to biological systems.


      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Two Acidity Characterization of Solid Acid Catalysts by
           Solid-State 31P NMR of Adsorbed Phosphorus-Containing Probe Molecules
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Anmin Zheng , Feng Deng , Shang-Bin Liu
      Recent developments on acidity characterization of solid acid catalysts, specifically those invoking 31P solid-state nuclear magnetic resonance (SSNMR) spectroscopy using phosphorus-containing molecules as probes, have been summarized. In particular, various 31P SSNMR approaches using trimethylphosphine, diphosphines, and trialkylphosphine oxides (R3PO) will be introduced, and their practical applications for the characterization of important qualitative and quantitative features, namely, type, distribution, accessibility (location/proximity), concentration (amount), and strength of acid sites in various solid acids, will be illustrated.


      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Three Ultrafast Magic Angle Spinning Nuclear Magnetic Resonance
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Michaël Deschamps
      Recent advances in magic angle spinning (MAS) now allow spinning frequencies of 40 to 110kHz to be reached. Ultrafast MAS is achieved in rotors with diameters smaller than around 2mm that produce larger B1 fields for the same amplifier output. Ultrafast MAS has considerably improved the quality of NMR spectra for a large number of samples containing spins with large anisotropic interactions. Paramagnetic samples, fully protonated compounds, or quadrupolar nuclei benefit from being studied at ultrafast MAS rates, as spinning sidebands are more separated, homogeneous interactions are reduced, and coherence lifetimes may be increased. However, as recoupling strategies developed for usual spinning speeds sometimes fail at higher speeds, new methods have successfully been developed to promote magnetization transfer and record correlation spectra.


      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Four The D-HMQC MAS-NMR Technique An Efficient Tool for the
           Editing of Through-Space Correlation Spectra Between Quadrupolar and
           Spin-1/2 (31P, 29Si, 1H, 13C) Nuclei
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81
      Author(s): Gregory Tricot , Julien Trébosc , Frédérique Pourpoint , Régis Gauvin , Laurent Delevoye
      The D-HMQC (dipolar heteronuclear multiple-quantum coherence) technique is a recently developed NMR pulse sequence particularly suitable for the investigation of spatial proximity between quadrupolar and spin-1/2 nuclei. Compared to the cross-polarisation magic-angle spinning technique applied to a quadrupolar nucleus, D-HMQC does not require time-consuming optimisations and exhibits on the quadrupolar spin a better robustness to irradiation offset and to C q values and radiofrequency field. Furthermore, the high robustness to irradiation offset makes of the D-HMQC sequence the technique of choice for the structural characterisation of materials especially at high magnetic field. We show here how the D-HMQC can be easily implemented and optimised to give access to the structural analysis of silicate-, phosphate-, carbon- and proton-containing materials. An emphasis will be on describing the most popular dipolar recoupling schemes that can be used in that sequence and providing their advantages and drawbacks.


      PubDate: 2014-01-11T04:34:01Z
       
  • Contributors
    • Abstract: Publication date: 2014
      Source:Annual Reports on NMR Spectroscopy, Volume 81




      PubDate: 2014-01-11T04:34:01Z
       
  • Chapter Five Magic Angle Spinning NMR Studies of Protein Assemblies:
           Recent Advances in Methodology and Applications
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Guangjin Hou , Christopher L. Suiter , Si Yan , Huilan Zhang , Tatyana Polenova
      In living organisms, many processes are executed through tightly regulated networks of multi-component macromolecular complexes. Knowledge of structure and dynamics of such assemblies is essential to understanding their biological mechanisms. Solid-state NMR spectroscopy is a prime method for studying macromolecular assemblies, at atomic-level resolution, particularly in systems that are insoluble and lack long-range order. In this report, we review the contemporary magic-angle-spinning (MAS) NMR methods for investigation of proteins assemblies. We describe the progress in multidimensional correlation spectroscopy, recoupling, and decoupling techniques. We discuss emerging methods for recording spectra at MAS frequencies of 40kHz and faster. We review techniques for sensitivity enhancement and fast data collection. We address isotopic labelling approaches to alleviate spectral congestion, facilitate assignments, and highlight specific intra- and intermolecular interactions. Finally, we present recent case studies on exciting and challenging systems, including assemblies of bacteriophages and HIV-1 proteins, cytoskeleton-associated proteins, gas vesicles, type III secretion system, and protein–RNA complexes.


      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Six Recent Advances in Solution NMR Studies 13C Direct Detection
           for Biomolecular NMR Applications
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Isabella C. Felli , Alessandro Piai , Roberta Pierattelli
      Carbon-13 direct detection NMR provides a complementary tool for biomolecular applications, thanks to the development of a large variety of experimental variants and to recent improvements in instrumental sensitivity. It can be used as a general tool for any protein study and it can provide unique information very relevant for the characterization of a variety of different systems such as paramagnetic proteins and large multimeric protein assemblies, as well as intrinsically disordered proteins. The different properties of 13C respect to 1H, which provide the rational for the experiments developed, are discussed. The technical aspects that needed to be solved, as well as the many experimental variants developed to address different cases, are presented. Application areas where these experiment result particularly useful are also described.


      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Four Proton NMR Profiling of Food Samples
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Raffaele Lamanna
      1H NMR profiling is an emerging technique for the characterization of food quality, authenticity, origin and stability and for the study of food production, transformation and storage processes. To produce reliable results, a large number of good quality NMR spectra are needed together with suitable processing and pattern recognition algorithms. Different aspects of sample preparation and spectra detection and quantification are discussed together with the most diffused pattern recognition methods which permit to associate NMR spectra to food macroscopic properties. Critical aspects of clustering, classification and regression approaches are analysed and the importance of model validation and data representation emphasized. Finally, the most important applications of 1H NMR profiling to food science are presented.


      PubDate: 2013-09-28T03:30:58Z
       
  • Copyright
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80




      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Three Quantification of Complex Mixtures by NMR
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): John van Duynhoven , Ewoud van Velzen , Doris M. Jacobs
      NMR has firmly established itself as an analytical tool that can quantify analyte concentrations in complex mixtures in a rapid, cost-effective, accurate and precise manner. Here, the technological advances with respect to instrumentation, sample preparation, data acquisition and data processing over the past decade will be discussed. It will be shown that besides mainstream 1D 1H NMR also homo- and heteronuclear 2D experiments are gaining practical use. An overview will be given of the widespread applications of qNMR in diverse applications areas, ranging from foods, biomedicine to natural and pharmaceutical product analysis. Yet, qNMR is still limited to the quantification of a limited number of target compounds. Considering the current rate of developments in NMR acquisition and data processing, it is envisaged that in the near future a much wider range of analytes can be simultaneously assessed in a routine manner at even lower operational cost.


      PubDate: 2013-09-28T03:30:58Z
       
  • Contributors
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80




      PubDate: 2013-09-28T03:30:58Z
       
  • Preface
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): G.A. Webb



      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter One NMR Studies of Crown Ether–Cyclodextrin Complexes
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Błażej Gierczyk
      Formation of highly ordered systems is one of the most fascinating phenomenon studied by chemistry. This paper presents the current state of knowledge of the interactions between two classes of supramolecular ligands: cyclodextrins and crown ethers, as well as the formation of double-encapsulated systems, containing metal ion inside the cavity of the bonded crown ether. Besides of the simple crown ethers, the complexation of their thia- and aza-analogues is also discussed.


      PubDate: 2013-09-28T03:30:58Z
       
  • Chapter Two 15N and 31P NMR Coordination Shifts in Transition Metal
           Complexes with Nitrogen- and Phosphorus-Containing Heterocycles
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 80
      Author(s): Leszek Pazderski
      A review with 351 references. It collects the 15N and 31P NMR data for ca. 390 and ca. 340, respectively, complexes of transition metal ions such as Ni(0), Pd(0), Pt(0), Ni(II), Pd(II), Pt(II), Pd(IV), Pt(IV), Co(−1), Rh(−1), Rh(I), Ir(I), Co(III), Rh(III), Ir(III), Fe(−2), Ru(−2), Fe(II), Ru(II), Os(II), Cu(I), Ag(I), Au(I), Au(III), Zn(II), Cd(II), and Hg(II) with nitrogen-containing heterocycles (azines, azoles and azoloazines like purines or 1,2,4-triazolo-[1,5a]-pyrimidines), and their phosphorus analogues (phosphinines and phospholes). The 15N and 31P NMR coordination shifts, that is, the differences between 15N or 31P chemical shifts of the same nitrogen or phosphorus in the molecules of the complex and the ligand (Δ 15N coord = δ 15N compl − δ 15N lig; Δ 31P coord = δ 31P compl − δ 31P lig), have been discussed in relation to some structural features of the reviewed coordination compounds, mainly to the type of the metal central ion and the donor atom in trans-position in respect to the concerned 15N or 31P nucleus.


      PubDate: 2013-09-28T03:30:58Z
       
  • Copyright
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79




      PubDate: 2013-06-13T00:38:44Z
       
  • Contributors
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79




      PubDate: 2013-06-13T00:38:44Z
       
  • Preface
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79
      Author(s): G.A. Webb



      PubDate: 2013-06-13T00:38:44Z
       
  • Chapter One Profiles of Multiple Quantum NMR Coherences in a Gas of
           Spin-1/2 Molecules in Nanopores
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79
      Author(s): Alexandre I. Zenchuk
      We present a detailed analysis of profiles of multiple quantum (MQ) NMR coherence intensities (i.e. the dependencies of the intensities of MQ coherences on their orders k) in a system of spin-carrying particles filling a nanopore. A special symmetry of the Hamiltonian governing this system is provided by the fact that the dipole–dipole interaction between any two molecules is described by the same coupling constant D, owing to averaging over the molecular diffusion. This remarkable property of the Hamiltonian drastically simplifies the numerical simulations, allowing us to study the MQ NMR dynamics in systems consisting of several hundreds of spins. In our study of the profiles of the MQ NMR coherence intensities, we first consider the low (up to 30th)-order coherence intensities, when the profiles are approximated by the exponential distribution functions of the absolute value of a coherence order k (with the polynomial factor ahead of the exponent). This agrees with one of the standard hypotheses regarding the shapes of the MQ NMR coherence profiles. Next, we involve the higher order coherences (up to the maximal possible order) and approximate the profiles by the exponential function of the polynomial in k . The latter case seems to be more promising because it takes into account more coherences. However, the first case (i.e. the exponential distribution function) might be more applicable in practice as the high-order coherence intensities may not be detected in current experiments because of the small amplitudes of their intensities.


      PubDate: 2013-06-13T00:38:44Z
       
  • Chapter Two Diffusion in Nanoporous Host Systems
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79
      Author(s): Rustem Valiullin
      Diffusion is one of the key parameters controlling the progress of various processes occurring in porous materials. For fluids confined to mesoporous solids, diffusion, in addition to the complex structure of these materials, is found to be further diversified by their rich phase behaviour, giving rise to a strong coupling between the phase state and internal dynamics. By applying NMR as a non-perturbing experimental technique, the results of systematic studies of fluid microscopic and macroscopic dynamics confined to mesoporous solids are reviewed. In particular, the correlations between diffusive dynamics and the details of gas–liquid and solid–liquid coexistences are explored. Selected examples concerning dynamic behaviour accompanying other types of transitions are presented.


      PubDate: 2013-06-13T00:38:44Z
       
  • Chapter Three NMR Studies of Nonionic Surfactants
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79
      Author(s): Tiago Mendes Ferreira , Diana Bernin , Daniel Topgaard
      NMR has contributed greatly to our current understanding of self-association, phase behaviour, and molecular dynamics in aqueous systems of oligo(ethylene oxide) monoalkyl ether (C m E n ) nonionic surfactants, which are extensively used in both basic scientific studies and technical applications as emulsifying agents and detergents. This review provides a comprehensive but concise overview of the various NMR techniques that have been applied to nonionic surfactants. We describe conventional experimental procedures, such as the measurement of quadrupole splittings, nuclear relaxation times, and self-diffusion coefficients to characterize liquid crystalline phases, micelles, and microemulsions, as well as more advanced imaging and diffusion–diffusion 2D correlation approaches to investigate the structure of phase-separated systems and the spatial organization of anisotropic liquid crystalline domains on the micro- to millimetre length scales.


      PubDate: 2013-06-13T00:38:44Z
       
  • Chapter Four Recent Advances in Solid-State NMR of Alkaline Earth Elements
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79
      Author(s): Igor L. Moudrakovski
      Recent developments in the solid-state NMR of 25Mg, 43Ca, 135,137Ba, and 87Sr are discussed in a context of contemporary applications to inorganic, organometallic, and biological materials. While each alkaline earth nucleus presents its own unique combination of NMR challenges, together they are characterized by low intrinsic sensitivity due to their small magnetic moments and low natural abundance. Solid-state NMR advances of the last decade, particularly the increased availability of very high magnetic field beyond 17T, the development and implementation of signal enhancement techniques for quadrupolar nuclei, progress in methods for obtaining wideline and ultra-wideline NMR spectra of solids, together with the widespread use of computational techniques, have all contributed immensely to the accelerated growth of solid-state NMR of alkaline earth nuclei and extension of the method into biology and material science. The specifics and the experimental challenges of each nucleus in solid-state NMR applications are discussed.


      PubDate: 2013-06-13T00:38:44Z
       
  • Chapter Five Solid-State NMR of High-Pressure Silicates in the
           Earth’s Mantle
    • Abstract: Publication date: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 79
      Author(s): John M. Griffin , Sharon E. Ashbrook
      The Earth’s mantle is primarily composed of solid silicates, which undergo a number of phase transitions with increasing pressure and temperature. A detailed knowledge of these phases is integral to our understanding of the physical and chemical properties of the inner Earth. In particular, the Earth’s mantle is believed to contain a large amount of water that is at least equivalent to that present in the oceans and atmosphere; however, the way in which this water is stored within the mantle is not well understood. Nuclear magnetic resonance (NMR) spectroscopy can offer an unparalleled insight into the structure, disorder and dynamics on the atomic scale, making it an ideal probe for such systems. In this review, we explore applications of NMR spectroscopy for the study of high-pressure silicates in the Earth’s mantle. We first highlight some of the experimental techniques used and discuss the properties of NMR-active nuclei that are relevant to the study of high-pressure silicates. After summarising the chemical nature of the Earth’s mantle and discussing synthetic methods for the preparation of the silicate phases present at different depths, we then review applications of NMR spectroscopy for the study of mantle silicates with a particular focus on the hydration of nominally anhydrous minerals.


      PubDate: 2013-06-13T00:38:44Z
       
  • Contributors
    • Abstract: 2013
      Publication year: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 78




      PubDate: 2013-02-22T22:14:15Z
       
  • Preface
    • Abstract: 2013
      Publication year: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 78




      PubDate: 2013-02-22T22:14:15Z
       
  • Chapter One Recent Advances of Solid-State NMR Studies on Zeolites
    • Abstract: 2013
      Publication year: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 78

      Solid-state nuclear magnetic resonance (NMR) is a well-established tool for the structural characterization and dynamics study of various multifunctional materials. This review intends to cover the recent process for versatile solid-state NMR studies of topology structures, crystallization processes, host–guest interactions, acidities and catalytic reaction mechanisms of various zeolites. New insights into the relationship between zeolite structures and properties at the atomic level could benefit a lot from the new developments of solid-state NMR methodology and density functional theoretical (DFT) calculation. The spatial connections, distance information and anisotropic chemical shifts of silicon sites determined by 29Si magic angle spinning (MAS) NMR can serve as structural constraints to resolve the topology structure of zeolites. 129Xe NMR can be employed to investigate the cage and channel structure and communication in zeolites. The host–guest interactions between zeolite frameworks and confined molecules have been characterized by two-dimensional heteronuclear correlation experiments. The acidity property of zeolites (including acid type, strength, concentration as well as distribution) can be well understood through the combination of solid-state NMR probe molecule technique and DFT calculation. In particular, information about spatial proximities among various acid sites in zeolites is available from two-dimensional double quantum MAS NMR experiments. The crystallization and catalytic reaction mechanisms can be elucidated by monitoring the evolution of crystallization and reaction processes, respectively, through solid-state NMR spectroscopy.


      PubDate: 2013-02-22T22:14:15Z
       
  • Copyright
    • Abstract: 2013
      Publication year: 2013
      Source:Annual Reports on NMR Spectroscopy, Volume 78




      PubDate: 2013-02-22T22:14:15Z
       
 
 
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