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Magnetic Resonance SpectroscopyNuclear Magnetic Resonance, BiomolecularMagnetic Resonance ImagingCreatinePhosphocreatineProtonsCholineAspartic AcidNitrogen IsotopesElectron Spin Resonance SpectroscopyCarbon IsotopesPhosphorusBrainInositolModels, MolecularSolutionsPhosphorus IsotopesProtein Structure, SecondaryProtein ConformationHydrogenMagnetic Resonance AngiographyMolecular Sequence DataEnergy MetabolismFluorineHydrogen-Ion ConcentrationPhosphatesAmino Acid SequenceMagnetic Resonance Imaging, CineCarbohydrate SequenceMolecular StructureGlutamineBrain ChemistryLactic AcidGlutamic AcidSpectrum AnalysisCarbohydrate ConformationSpectroscopy, Near-InfraredCircular DichroismDiffusion Magnetic Resonance ImagingBinding SitesMolecular ConformationPhosphorylcholineMass SpectrometryAdenosine TriphosphateDeuteriumContrast MediaProtein BindingSpectrophotometry, InfraredMuscle, SkeletalWaterProtein Structure, TertiaryKineticsReproducibility of ResultsEscherichia coliImage Processing, Computer-AssistedSurface Plasmon ResonanceOxygenProtein FoldingTime FactorsBrain MappingOxidation-ReductionGlycerylphosphorylcholineHydrogen BondingLactatesSensitivity and SpecificityChromatography, High Pressure LiquidMetabolomicsSpin LabelsBrain NeoplasmsBrain DiseasesGyrus CinguliSpectrum Analysis, RamanAlgorithmsModels, ChemicalTemperatureMicellesOccipital LobeThermodynamicsNeurochemistryGadolinium DTPASpectrophotometry, UltravioletSpectrometry, FluorescenceO AntigensGadoliniumChemistryMetabolomeChemical PhenomenaReference ValuesGlucoseImaging, Three-DimensionalFrontal LobeImage Interpretation, Computer-AssistedSpectrometry, Mass, Fast Atom BombardmentImage EnhancementLiverRecombinant ProteinsMyocardiumGlycolysisOligosaccharidesFourier Analysis
Single Quantum CoherenceNuclear Overhauser effect sHomonuclear and heteronuclear correlationCorrelationHigh-performance liMultidimensionalCharacterizationDynamic nuclear polarization nuclear mMulti-dimensionalExperimentsNOESYProteinDynamicsSpectroscopicPulsesCircular dichroismChemometricsElectronProteinsMoleculeAtomic nucleiSpectralChemistry2023Mass spectrometryMolecularResiduesDeterminationCrystallographyFrameworkConsistentJournalCompoundsSpectraShiftApproachesStudyMethods
Single Quantum Coherence2
  • The chemical structure of the new molecule was fully characterized by proton nuclear magnetic resonance ( 1 H-NMR), carbon-13 nuclear magnetic resonance ( 13 C-NMR), heteronuclear single quantum coherence (HSQC), correlation spectroscopy ( 1 H- 1 H-COSY), distortionless enhancement by polarization transfer (DEPT), mass spectrometry, Fourier-transform infrared (FTIR), and ultraviolet (UV) spectroscopies. (mdpi.com)
  • The quantitative composition of crude heparin was determined using heteronuclear single quantum coherence spectroscopy. (bruker.com)
Nuclear Overhauser effect s1
  • There are excellent NMR chemical shift tables, and the text develops extremely well from the basics of 1 H- and 13 C-NMR, through multidimensional techniques nuclear Overhauser effect spectroscopy (NOESY), rotating frame NOESY (ROESY) and total correlation spectroscopy (TOCSY), progressing to decoding stereochemical issues using Murata's homo- and heteronuclear coupling constant relationships. (chemistryworld.com)
Homonuclear and heteronuclear correlation1
  • Their structures were determined on the basis of spectroscopic studies, including homonuclear and heteronuclear correlation NMR experiments (COSY, ROESY, HSQC, and HMBC). (edu.pe)
Correlation4
  • Sensitivity-enhanced two-dimensional heteronuclear shift correlation NMR spectroscopy. (microbiologyresearch.org)
  • In addition, a comparison of NOE information obtained from homonuclear NOE spectroscopy (NOESY) and C-13-edited NOESY - heteronuclear single quantum correlation experiments indicates that high-resolution homonuclear two-dimensional NOESY spectra of selectively deuterated proteins are invaluable for obtaining distance restraints to the aromatic residues. (ubc.ca)
  • 2021. Single-scan ultra-selective 1D total correlation spectroscopy . (manchester.ac.uk)
  • Porat-Dahlerbruch G, Struppe J, Quinn CM, Gronenborn AM, Polenova T. 19F fast MAS (60-111 kHz) dipolar and scalar based correlation spectroscopy of organic molecules and pharmaceutical formulations . (pitt.edu)
High-performance li1
  • The use of nuclear magnetic resonance (NMR) spectroscopy and high-performance liquid chromatography (HPLC) testing in recent years has removed the risk of such contaminated heparin products reaching the market again. (bruker.com)
Multidimensional2
  • citation needed] Protein NMR utilizes multidimensional nuclear magnetic resonance experiments to obtain information about the protein. (wikipedia.org)
  • Multidimensional heteronuclear NMR spectroscopy was applied to recombinant wild-type (Wt) and Cys60→Ser (C60S) TPx, both of which are clearly folded but display slightly different spectral characteristics. (ndltd.org)
Characterization5
  • The characterization of IA3 binding to YprA using biophysical methods such as circular dichroism, crystallography, kinetic analysis, nuclear magnetic resonance, and isothermal titration calorimetry, has provided critical molecular details on this novel interaction that will be used to design inhibitors to various pathogenic aspartic proteinases. (usda.gov)
  • Enzymatic digestion - Depolymerization or cleavage of plant polysaccharides helps to generate oligosaccharides suitable for structural characterization by mass-spectrometry (MALDI-TOF MS or ESI-MS) and 1D and 2D NMR-spectroscopy. (uga.edu)
  • Chemical characterization by nuclear magnetic resonance spectroscopy indicated that the free amino acid L-tryptophan was the natural sperm attractant in H. rufescens . (biologists.com)
  • The aim of this research was the preparation and structural characterization of heteronuclear molybdenum(VI) and copper(II) complexes with symmetrical disubstituted (thio)carbohydrazides derived from 2-hydroxybenzaldehyde or 2-hydroxy-3-methoxybenzaldehyde. (unizg.hr)
  • The structural features of the glass and glass- ceramics (GCs) were meticulously assessed by advanced characterization techniques including neutron diffraction (ND), powder X-ray diffraction (XRD), Si-29 and Al-27 magic angle spinning (MAS)-nuclear magnetic resonance (NMR), and in situ Raman spectroscopy. (uniba.it)
Dynamic nuclear polarization nuclear m2
  • In dynamic nuclear polarization nuclear magnetic resonance (DNP-NMR) experiments, the large Boltzmann polarization of unpaired electrons is transferred to surrounding nuclei, leading to a significant increase in the sensitivity of the NMR signal. (weizmann.ac.il)
  • The use of spherical rotors for magic angle spinning offers a number of advantages, including improved sample exchange, efficient microwave coupling for dynamic nuclear polarization nuclear magnetic resonance (NMR) experiments, and, most significantly, high frequency and stable spinning with minimal risk of rotor crash. (copernicus.org)
Multi-dimensional3
  • These instruments are capable of various multi-dimensional heteronuclear 1 H ⁄ 2 H ⁄ 13 C ⁄ 15 N ⁄ 31 P NMR experiments. (utmb.edu)
  • Analysis of complex structures (natural products, compounds of biological interest) Multi-dimensional experiments for structural determination in proteins. (ub.edu)
  • Experimental methods of multi-dimensional NMR spectroscopy, dynamics and theoretical description of spin system evolution, multiple resonance NMR technique for structural studies of proteins and nucleic acids by NMR spectroscopy, contemporary methods of structural biology, studies of complex biomolecular systems. (muni.cz)
Experiments5
  • Triple resonance NMR experiments recorded using 2H, 13C, 15N -labelled C60S yielded assignments for the majority of the backbone resonances. (ndltd.org)
  • Combined experiments such as HMQC-TOCSY and other heteronuclear experiments. (ub.edu)
  • Their structures were elucidated on the basis of spectroscopic analyses, especially, 1 H and 13 C NMR spectra in conjunction with their 2D experiments, 1 H- 1 H COSY, HMQC, HMBC, and NOESY. (edu.hk)
  • Their structures were elucidated on the basis of spectroscopic analyses, especially, 1H and 13C NMR spectra in conjunction with their 2D experiments, 1H-1H COSY, HMQC, HMBC, and NOESY. (edu.hk)
  • In order to make spherical rotors robust and accessible for magnetic resonance experiments and to design apparatuses capable of achieving very high MAS rates, we examined the spinning and stabilization mechanisms of these spherical rotors. (copernicus.org)
NOESY1
  • 1D- and 2D-NMR-spectroscopy - 1D ( 1 H, 13 C) and standard 2D homo- and heteronuclear nuclear magnetic resonance (including inter alia 1 H- 1 H-COSY, TOCSY, NOESY, ROESY, 1 H- 13 C-HSQC, H2BC, HSQC-TOCSY, and HMBC) is an extremely powerful technique for determination of carbohydrate sequence and structure of plant poly- and oligosaccharides. (uga.edu)
Protein11
  • Nuclear magnetic resonance spectroscopy of proteins (usually abbreviated protein NMR) is a field of structural biology in which NMR spectroscopy is used to obtain information about the structure and dynamics of proteins, and also nucleic acids, and their complexes. (wikipedia.org)
  • These distances in turn can be used to determine the overall structure of the protein. (wikipedia.org)
  • Protein nuclear magnetic resonance is performed on aqueous samples of highly purified protein. (wikipedia.org)
  • Specifically, IA3 produced a CD spectrum characteristic of an unstructured peptide, and the 15N-HSQC NMR spectra of IA3 were characteristic of a protein lacking intrinsic structure. (usda.gov)
  • The unstructured state of IA3 was fully analyzed and characterized by fully assigning the unbound IA3 protein and comparing the chemical shifts to published random-coil values and by measuring 1H-15N heteronuclear NOEs, which are all consistent with an unfolded protein. (usda.gov)
  • Consideration of related TPx crystal structures indicates that the missing cross peaks correspond to a region of the protein that must display conformational plasticity necessary for the mechanism of action suggesting that the spectrum is affected by conformational exchange processes. (ndltd.org)
  • NMR spectra of recombinant sigJ recovered from inclusion bodies and in the soluble fraction differed, though both forms yielded dispersed resonances consistent with the protein containing a globular component. (ndltd.org)
  • A search of the protein structure database indicates that the globular domain of the NAB represents a new fold, with a parallel four-strand �-sheet holding two �-helices of three and four turns that are oriented antiparallel to the �-strands. (pdfroom.com)
  • The measurement of interproton nuclear Overhauser enhancements (NOEs) and dihedral angle restraints of aromatic amino acids is a critical step towards determining the structure of a protein. (ubc.ca)
  • His scientific interests lie mostly in Crystallography, Solid-state nuclear magnetic resonance, Peptide, Protein structure and Stereochemistry. (research.com)
  • Within biochemistry, NMR has proven invaluable in unraveling the intricacies of protein structures, dynamics, and interactions, thereby assisting in the creation of new drugs. (nmr-nl.org)
Dynamics3
  • Nuclear magnetic resonance (NMR) spectroscopy is a versatile tool that provides information on structures and dynamics of various biological and synthetic molecules at an atomic level. (utmb.edu)
  • NMR has ushered in a new era of scientific discovery in fields ranging from chemistry to biochemistry and medicine, providing invaluable insights into the structure, dynamics, and interactions of molecules. (nmr-nl.org)
  • These sequences, comprising RF pulses and timed delays, target specific nuclei and deliver insights on molecular structure, dynamics, and molecule diffusion. (nmr-nl.org)
Spectroscopic1
  • Infra-red (IR) spectroscopy is one of the most common and widely used spectroscopic techniques. (textilestudycenter.com)
Pulses2
  • Pulses of radio waves excite the nuclear spin energy transition, and magnetic field gradients localize the signal in space. (alchetron.com)
  • The magnet generates a robust, uniform magnetic field while the RF transmitter emits radiofrequency energy pulses. (nmr-nl.org)
Circular dichroism1
Chemometrics3
  • Researchers have recently demonstrated that NMR spectroscopy and chemometrics can effectively distinguish between crude heparins originating from different animals or organs and manufactured using different processes 2 . (bruker.com)
  • Combining NMR Spectroscopy and Chemometrics to Monitor Structural Features of Crude Heparin. (bruker.com)
  • A special volume of Journal of Statistical Software (JSS) dedicated to Spectroscopy and Chemometrics in R was published in January 2007. (wustl.edu)
Electron3
  • NMR results, supported by X-ray photoelectron spectroscopy and electron microscopy, reveal that the actual composition of the deposited layer is an amorphous Al-O-F phase. (weizmann.ac.il)
  • His work deals with themes such as Supramolecular chemistry, Fibril, Scanning transmission electron microscopy, Intermolecular force and Nuclear magnetic resonance spectroscopy, which intersect with Solid-state nuclear magnetic resonance. (research.com)
  • His Molecule research includes themes of Pyridine, Ionic bonding, Electron paramagnetic resonance, Dithiocarbamate and Anisotropy. (research.com)
Proteins4
  • However, in large molecules such as proteins the number of resonances can typically be several thousand and a one-dimensional spectrum inevitably has incidental overlaps. (wikipedia.org)
  • Two proteins putatively involved in the persistence of Mycobacterium tuberculosis infection have been investigated by heteronuclear nuclear magnetic resonance (NMR) spectroscopy and other methods. (ndltd.org)
  • Resonance Group, Chemical of the globular proteins bovine pancreatic trypsin inhibitor (BPTI) and Center, Lund University ubiquitin in aqueous solution. (lu.se)
  • Current projects are focused on CA and capsid interactions, proteins involved in trafficking and nuclear import, retroviral intasome structure, and analyses of the HIV-1 pre-integration complex. (pitt.edu)
Molecule3
Atomic nuclei3
  • Certain atomic nuclei can absorb and emit radio frequency energy when placed in an external magnetic field . (alchetron.com)
  • NMR, or Nuclear Magnetic Resonance, is a trusted analytical method that uses the natural magnetic properties of atomic nuclei. (nmr-nl.org)
  • NMR spectroscopy, the experimental process tied to NMR, produces valuable data by having atomic nuclei interact with a magnetic field. (nmr-nl.org)
Spectral2
  • NMR spectral assignment for the identification of structures. (ub.edu)
  • Spectral density mapping at multiple magnetic fields suitable for C-13 NMR relaxation studies. (muni.cz)
Chemistry4
  • In promoting the development of advanced NMR techniques in organometallic chemistry, our research has led to wider insights into catalyst structure and function. (edu.au)
  • The concepts of his Inorganic chemistry study are interwoven with issues in Solid-state nuclear magnetic resonance and Aqueous solution. (research.com)
  • Magnetic Resonance in Chemistry. (manchester.ac.uk)
  • In the field of chemistry, NMR is utilized in determining the structure of molecules, exploring reaction mechanisms, and verifying the purity of compounds. (nmr-nl.org)
20231
  • Fisher information in Time-Domain Spectroscopy (arXiv, 2023) [ pdf ]. (lu.se)
Mass spectrometry1
  • Chapters on mass spectrometry outline the principles of MS and explain modern ionisation techniques, giving nice descriptions of, for example, quadrupole and linear ion trap analysers, time of flight detectors, ion cyclotron resonance, ion mobility mass analysers. (chemistryworld.com)
Molecular4
  • These properties are fundamentally the same as those used in the more familiar magnetic resonance imaging (MRI), but the molecular applications use a somewhat different approach, appropriate to the change of scale from millimeters (of interest to radiologists) to nanometers (bonded atoms are typically a fraction of a nanometer apart), a factor of a million. (wikipedia.org)
  • The main objective of our work is the development of research tools that enable building the relationship between molecular structure and biological function. (edu.pl)
  • Theochem-Journal of Molecular Structure. (manchester.ac.uk)
  • Spin-spin interactions, also known as coupling, provide insights into the connectivity and molecular structure. (nmr-nl.org)
Residues1
  • Surprisingly, only residues 2-32 of the 68 amino acid inhibitor are observed in the x-ray structure that forms an amphipathic helix. (usda.gov)
Determination3
  • Structure determination by NMR spectroscopy usually consists of several phases, each using a separate set of highly specialized techniques. (wikipedia.org)
  • However, current analysis of heparin does not include determination of its structure and composition. (bruker.com)
  • It is written by three experts with international reputations in natural product structure determination. (chemistryworld.com)
Crystallography1
  • His work carried out in the field of Crystallography brings together such families of science as X-ray crystallography, Thermal analysis, Solid-state nuclear magnetic resonance and Stereochemistry. (research.com)
Framework1
  • The NMRN model consists of two regions, a network structure region (NS-Region) composed of well-separated homonuclear and heteronuclear framework species and a channel region (C-Region) of nonbridging oxygens (NBOs) and non-framework cations. (uniba.it)
Consistent1
  • The E. coli O123 O-antigenic polysaccharide and its repeating unit were characterized, and the chemical structure for E. coli O123 was entirely consistent with the O antigen gene cluster sequences of E. coli O123 and the Salmonella O58 isolates. (microbiologyresearch.org)
Journal2
  • Journal of Magnetic Resonance , 190 , 316-326. (au.dk)
  • Journal of Magnetic Resonance (1969). (manchester.ac.uk)
Compounds2
  • A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. (bvsalud.org)
  • All compounds were identified by the infrared spectroscopy, nuclear magnetic resonance, thermogravimetric analysis, differential scanning calorimetry, and powder X-Ray diffraction. (unizg.hr)
Spectra4
  • Because (1)H spectra in solid-state nuclear magnetic resonance (NMR) suffer from low resolution due to homogeneous broadening, even under magic-angle spinning (MAS), information of chemical interest may only be obtained using certain high-resolution (1)H MAS techniques. (ua.pt)
  • High-resolution, solution-state 2D 1 H- 13 C HSQC NMR spectroscopy has proven to be an effective tool for rapid and reproducible fingerprinting of the numerous polysaccharides and lignin components in unfractionated plant cell wall materials, and is therefore a powerful tool for cell wall profiling based on our ability to simultaneously identify and comparatively quantify numerous components within spectra generated in a relatively short time. (biomedcentral.com)
  • He combines subjects such as Fibril, NMR spectra database, Hydrogen bond and Intermolecular force with his study of Solid-state nuclear magnetic resonance. (research.com)
  • At the end of the book there are 51 'unknowns' where a compilation of spectra is provided to solve a structure. (chemistryworld.com)
Shift1
  • 2021. SABRE‐enhanced real‐time pure shift NMR spectroscopy . (manchester.ac.uk)
Approaches1
  • The sample is prepared, measurements are made, interpretive approaches are applied, and a structure is calculated and validated. (wikipedia.org)
Study1
  • NMR spectroscopy (400-800 MHz) to study samples in solution and observe active nuclei ( 1 H, 13 C, 19 F, 31 P, 113 Cd, 195 Pt, 29 Si, 15 N, etc. (ub.edu)
Methods2
  • 1)H Lee-Goldburg (LG) CRAMPS (Combined Rotation And Multiple-Pulse Spectroscopy) methods are particularly well suited for studying inorganic-organic hybrid materials, rich in (1)H nuclei. (ua.pt)
  • There are many methods for measuring of fiber structure. (textilestudycenter.com)