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Progress in Nuclear Magnetic Resonance Spectroscopy

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https://www.readbyqxmd.com/read/29157495/calculation-of-15-n-nmr-chemical-shifts-recent-advances-and-perspectives
#1
REVIEW
Leonid B Krivdin
Recent advances in computation of (15)N NMR chemical shifts are reviewed, concentrating mainly on practical aspects of computational protocols and accuracy factors. The review includes the discussion of the level of theory, the choice of density functionals and basis sets together with taking into account solvent effects, rovibrational corrections and relativistic effects. Computational aspects of (15)N NMR are illustrated for the series of neutral and protonated open-chain nitrogen-containing compounds and nitrogen heterocycles, coordination and intermolecular complexes...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/29157494/plant-metabolism-as-studied-by-nmr-spectroscopy
#2
REVIEW
Catherine Deborde, Annick Moing, Léa Roch, Daniel Jacob, Dominique Rolin, Patrick Giraudeau
The study of plant metabolism impacts a broad range of domains such as plant cultural practices, plant breeding, human or animal nutrition, phytochemistry and green biotechnologies. Plant metabolites are extremely diverse in terms of structure or compound families as well as concentrations. This review attempts to illustrate how NMR spectroscopy, with its broad variety of experimental approaches, has contributed widely to the study of plant primary or specialized metabolism in very diverse ways. The review presents recent developments of one-dimensional and multi-dimensional NMR methods to study various aspects of plant metabolism...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/29157493/atomic-resolution-conformational-dynamics-of-intrinsically-disordered-proteins-from-nmr-spin-relaxation
#3
REVIEW
Nicola Salvi, Anton Abyzov, Martin Blackledge
Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful experimental approaches for investigating the conformational behaviour of intrinsically disordered proteins (IDPs). IDPs represent a significant fraction of all proteomes, and, despite their importance for understanding fundamental biological processes, the molecular basis of their activity still remains largely unknown. The functional mechanisms exploited by IDPs in their interactions with other biomolecules are defined by their intrinsic dynamic modes and associated timescales, justifying the considerable interest over recent years in the development of technologies adapted to measure and describe this behaviour...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/29157492/biomolecular-mri-reporters-evolution-of-new-mechanisms
#4
REVIEW
Arnab Mukherjee, Hunter C Davis, Pradeep Ramesh, George J Lu, Mikhail G Shapiro
Magnetic resonance imaging (MRI) is a powerful technique for observing the function of specific cells and molecules inside living organisms. However, compared to optical microscopy, in which fluorescent protein reporters are available to visualize hundreds of cellular functions ranging from gene expression and chemical signaling to biomechanics, to date relatively few such reporters are available for MRI. Efforts to develop MRI-detectable biomolecules have mainly focused on proteins transporting paramagnetic metals for T1 and T2 relaxation enhancement or containing large numbers of exchangeable protons for chemical exchange saturation transfer...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/29157491/monitoring-protein-folding-through-high-pressure-nmr-spectroscopy
#5
REVIEW
Julien Roche, Catherine A Royer, Christian Roumestand
High-pressure is a well-known perturbation method used to destabilize globular proteins. It is perfectly reversible, which is essential for a proper thermodynamic characterization of a protein equilibrium. In contrast to other perturbation methods such as heat or chemical denaturant that destabilize protein structures uniformly, pressure exerts local effects on regions or domains of a protein containing internal cavities. When combined with NMR spectroscopy, hydrostatic pressure offers the possibility to monitor at a residue level the structural transitions occurring upon unfolding and to determine the kinetic properties of the process...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/29157490/dynamic-nuclear-polarization-for-sensitivity-enhancement-in-modern-solid-state-nmr
#6
REVIEW
Aany Sofia Lilly Thankamony, Johannes J Wittmann, Monu Kaushik, Björn Corzilius
The field of dynamic nuclear polarization has undergone tremendous developments and diversification since its inception more than 6 decades ago. In this review we provide an in-depth overview of the relevant topics involved in DNP-enhanced MAS NMR spectroscopy. This includes the theoretical description of DNP mechanisms as well as of the polarization transfer pathways that can lead to a uniform or selective spreading of polarization between nuclear spins. Furthermore, we cover historical and state-of-the art aspects of dedicated instrumentation, polarizing agents, and optimization techniques for efficient MAS DNP...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/29157489/nmr-based-pharmacometabonomics-a-new-paradigm-for-personalised-or-precision-medicine
#7
REVIEW
Jeremy R Everett
Metabolic profiling by NMR spectroscopy or hyphenated mass spectrometry, known as metabonomics or metabolomics, is an important tool for systems-based approaches in biology and medicine. The experiments are typically done in a diagnostic fashion where changes in metabolite profiles are interpreted as a consequence of an intervention or event; be that a change in diet, the administration of a drug, physical exertion or the onset of a disease. By contrast, pharmacometabonomics takes a prognostic approach to metabolic profiling, in order to predict the effects of drug dosing before it occurs...
November 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28844222/recent-advances-in-parallel-imaging-for-mri
#8
REVIEW
Jesse Hamilton, Dominique Franson, Nicole Seiberlich
Magnetic Resonance Imaging (MRI) is an essential technology in modern medicine. However, one of its main drawbacks is the long scan time needed to localize the MR signal in space to generate an image. This review article summarizes some basic principles and recent developments in parallel imaging, a class of image reconstruction techniques for shortening scan time. First, the fundamentals of MRI data acquisition are covered, including the concepts of k-space, undersampling, and aliasing. It is demonstrated that scan time can be reduced by sampling a smaller number of phase encoding lines in k-space; however, without further processing, the resulting images will be degraded by aliasing artifacts...
August 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28844221/mri-of-chemical-reactions-and-processes
#9
REVIEW
Melanie M Britton
As magnetic resonance imaging (MRI) can spatially resolve a wealth of molecular information available from nuclear magnetic resonance (NMR), it is able to non-invasively visualise the composition, properties and reactions of a broad range of spatially-heterogeneous molecular systems. Hence, MRI is increasingly finding applications in the study of chemical reactions and processes in a diverse range of environments and technologies. This article will explain the basic principles of MRI and how it can be used to visualise chemical composition and molecular properties, providing an overview of the variety of information available...
August 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28844220/self-diffusion-studies-by-intra-and-inter-molecular-spin-lattice-relaxometry-using-field-cycling-liquids-plastic-crystals-porous-media-and-polymer-segments
#10
REVIEW
Rainer Kimmich, Nail Fatkullin
Field-cycling NMR relaxometry is a well-established technique for probing molecular dynamics in a frequency range from typically a few kHz up to several tens of MHz. For the interpretation of relaxometry data, it is quite often assumed that the spin-lattice relaxation process is of an intra-molecular nature so that rotational fluctuations dominate. However, dipolar interactions as the main type of couplings between protons and other dipolar species without quadrupole moments can imply appreciable inter-molecular contributions...
August 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28844219/static-solid-state-2-h-nmr-methods-in-studies-of-protein-side-chain-dynamics
#11
REVIEW
Liliya Vugmeyster, Dmitry Ostrovsky
In this review, we discuss the experimental static deuteron NMR techniques and computational approaches most useful for the investigation of side-chain dynamics in protein systems. Focus is placed on the interpretation of line shape and relaxation data within the framework of motional modeling. We consider both jump and diffusion models and apply them to uncover glassy behaviors, conformational exchange and dynamical transitions in proteins. Applications are chosen from globular and membrane proteins, amyloid fibrils, peptide adsorbed on surfaces and proteins specific to connective tissues...
August 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28552172/protein-folding-by-nmr
#12
REVIEW
Anastasia Zhuravleva, Dmitry M Korzhnev
Protein folding is a highly complex process proceeding through a number of disordered and partially folded nonnative states with various degrees of structural organization. These transiently and sparsely populated species on the protein folding energy landscape play crucial roles in driving folding toward the native conformation, yet some of these nonnative states may also serve as precursors for protein misfolding and aggregation associated with a range of devastating diseases, including neuro-degeneration, diabetes and cancer...
May 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28552171/advanced-solid-state-nmr-spectroscopy-of-natural-organic-matter
#13
REVIEW
Jingdong Mao, Xiaoyan Cao, Dan C Olk, Wenying Chu, Klaus Schmidt-Rohr
Solid-state NMR is essential for the characterization of natural organic matter (NOM) and is gaining importance in geosciences and environmental sciences. This review is intended to highlight advanced solid-state NMR techniques, especially a systematic approach to NOM characterization, and their applications to the study of NOM. We discuss some basics of how to acquire high-quality and quantitative solid-state (13)C NMR spectra, and address some common technical mistakes that lead to unreliable spectra of NOM...
May 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28552170/beyond-the-paradigm-combining-mass-spectrometry-and-nuclear-magnetic-resonance-for-metabolomics
#14
REVIEW
Darrell D Marshall, Robert Powers
Metabolomics is undergoing tremendous growth and is being employed to solve a diversity of biological problems from environmental issues to the identification of biomarkers for human diseases. Nuclear magnetic resonance (NMR) and mass spectrometry (MS) are the analytical tools that are routinely, but separately, used to obtain metabolomics data sets due to their versatility, accessibility, and unique strengths. NMR requires minimal sample handling without the need for chromatography, is easily quantitative, and provides multiple means of metabolite identification, but is limited to detecting the most abundant metabolites (⩾1μM)...
May 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28283086/single-spin-magnetic-resonance-in-the-nitrogen-vacancy-center-of-diamond
#15
REVIEW
Dieter Suter, Fedor Jelezko
Magnetic resonance of single spins has flourished mostly because of the unique properties of the NV center in diamond. This review covers the basic physics of this defect center, introduces the techniques for working with single spins and gives an overview of some applications like quantum information and sensing.
February 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28283085/pseudocontact-shifts-in-biomolecular-nmr-using-paramagnetic-metal-tags
#16
REVIEW
Christoph Nitsche, Gottfried Otting
No abstract text is available yet for this article.
February 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/28283084/singlet-nmr-methodology-in-two-spin-1-2-systems
#17
REVIEW
Giuseppe Pileio
This paper discusses methodology developed over the past 12years in order to access and manipulate singlet order in systems comprising two coupled spin-1/2 nuclei in liquid-state nuclear magnetic resonance. Pulse sequences that are valid for different regimes are discussed, and fully analytical proofs are given using different spin dynamics techniques that include product operator methods, the single transition operator formalism, and average Hamiltonian theory. Methods used to filter singlet order from byproducts of pulse sequences are also listed and discussed analytically...
February 2017: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/27888841/nmr-in-drug-discovery-a-practical-guide-to-identification-and-validation-of-ligands-interacting-with-biological-macromolecules
#18
REVIEW
Alvar D Gossert, Wolfgang Jahnke
Protein-ligand interactions are at the heart of drug discovery research. NMR spectroscopy is an excellent technology to identify and validate protein-ligand interactions. A plethora of NMR methods are available which are powerful, robust and information-rich, but also have pitfalls and limitations. In this review, we will focus on how to choose between different experiments, and assess their strengths and liabilities. We introduce the concept of the validation cross, which helps to categorize experiments according to their information content and to simplify the choice of the right experiment in order to address a specific question...
November 2016: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/27888840/nmr-solution-structure-determination-of-large-rna-protein-complexes
#19
REVIEW
Deepak Kumar Yadav, Peter J Lukavsky
Structure determination of RNA-protein complexes is essential for our understanding of the multiple layers of RNA-mediated posttranscriptional regulation of gene expression. Over the past 20years, NMR spectroscopy became a key tool for structural studies of RNA-protein interactions. Here, we review the progress being made in NMR structure determination of large ribonucleoprotein assemblies. We discuss approaches for the design of RNA-protein complexes for NMR structural studies, established and emerging isotope and segmental labeling schemes suitable for large RNPs and how to gain distance restraints from NOEs, PREs and EPR and orientational information from RDCs and SAXS/SANS in such systems...
November 2016: Progress in Nuclear Magnetic Resonance Spectroscopy
https://www.readbyqxmd.com/read/27888839/detection-of-intermolecular-noe-interactions-in-large-protein-complexes
#20
REVIEW
Jacob Anglister, Gautam Srivastava, Fred Naider
Intermolecular NOE interactions are invaluable for structure determination of biomolecular complexes by NMR and they represent the "gold-standard" amongst NMR measurements for characterizing interfaces. These NOEs constitute only a small fraction of the observed NOEs in a complex and are usually weaker than many of the intramolecular NOEs. A number of methods have been developed to remove the intramolecular NOEs that interfere with the identification of intermolecular NOEs. NMR experiments used to observe intermolecular NOE interactions in large protein complexes must cope with the short T2 relaxation time of the protons and heteronuclei in these complexes because they result in severe losses in sensitivity...
November 2016: Progress in Nuclear Magnetic Resonance Spectroscopy
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