• Bulletin of the Korean Chemical Society
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• v.25 no.2
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• pp.198-202
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• 2004

Hydrogen bond is an important factor in the structures of carbohydrates. Because of great strength, short range, and strong angular dependence, hydrogen bonding is an important factor stabilizing the structure of carbohydrate. In this study, conformational properties and the hydrogen bonds in GlcNAc( ${\beta}$1,3)Gal(${\beta}$)OMe in DMSO are investigated through NMR spectroscopy and molecular dynamics simulation. Lowest energy structure in the adiabatic energy map was utilized as an initial structure for the molecular dynamics simulations in DMSO. NOEs, temperature coefficients, SIMPLE NMR data, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O7' and HO3' in GlcNAc( ${\beta}$1,3)Gal(${\beta}$)OMe in DMSO. In aqueous solution, water molecule makes intermolecular hydrogen bonds with the disaccharides and there was no intramolecular hydrogen bonds in water. Since DMSO molecule is too big to be inserted deep into GlcNAc(${\beta}$1,3)Gal(${\beta}$)OMe, DMSO can not make strong intermolecular hydrogen bonding with carbohydrate and increases the ability of O7' in GlcNAc(${\beta}$1,3)Gal(${\beta}$)OMe to participate in intramolecular hydrogen bonding. Molecular dynamics simulation in conjunction with NMR experiments proves to be efficient way to investigate the intramolecular hydrogen bonding existed in carbohydrate.

• Journal of the Korean Magnetic Resonance Society
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• v.19 no.3
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• pp.137-142
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• 2015

NMR-based structural studies on membrane proteins are appreciated quite challenging due to various reasons, generally including the narrow dispersion of NMR spectra, the severe peak broadening, and the lack of long range NOEs. In spite of the poor biophysical properties, structural studies on membrane proteins have got to go on, considering their functional importance in biological systems. In this review, we provide a simple overview of the techniques generally used in structural studies of membrane proteins by solution NMR, with experimental examples of a helical membrane protein, caveolin 3. Detergent screening is usually employed as the first step and the selection of appropriate detergent is the most important for successful approach to membrane proteins. Various tools can then be applied as specialized NMR techniques in solution that include sample deteuration, amino-acid selective isotope labeling, residual dipolar coupling, and paramagnetic relaxation enhancement.

• Journal of the Korean Magnetic Resonance Society
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• v.21 no.4
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• pp.126-130
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• 2017

In the developed NMR hyperpolarization techniques, Parahydrogen-Induced Polarization (PHIP) technique is widely utilized to overcome the low sensitivity of the NMR/MRI. Parahydrogen generator is essential to produce high spin order of parahydrogen molecule. Commercial parahydrogen generator is well developed with user-friendly systems. However, it has drawbacks of long preparation time (~ 2h including cooling down time of 1h) and high cost (~ 200 million won) for the commercial setup. We designed a simple and portable parahydrogen generating system with low cost (~ 2 million won), which produce polarization in less than 1 min. With the designed parahydrogen generator, we successfully performed the PHIP with Wilkinson's catalyst on styrene. This study will broaden the parahydrogen based polarization transfer study on many researchers by providing the simple portable and low cost parahydrogen generator.

• Journal of the Korean Magnetic Resonance Society
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• v.10 no.1
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• pp.46-58
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• 2006

With a simple pulse sequence ($\pi/2$-{gradient, duration T}-acquisition) in solution NMR, detected signal has slowly grown up to percents of the equilibrium magnetization. The source of this unusual resurrection of dephased magnetization after a crushed gradient is cross-correlated effects of radiation damping and the distant dipolar field, which has been demonstrated by a numerical simulation and theoretical analysis.

• Journal of Plant Biotechnology
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• v.34 no.3
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• pp.207-212
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• 2007

This study describes a simple and rapid method for quantitative determination of $\gamma$-aminobutyric acid (GABA) using $^1H$ NMR spectroscopy from whole cell extracts of plant suspension cultures. When 9 cell lines derived from 8 species of higher plants maintained in liquid Marashige and Skoog (MS) medium supplemented with 1 mg/L 2,4-dichlorophenoxyacetic acid (2,4-D) were subjected to $^1H$ NMR, a cell line of Coriandrum sativum L. exhibited the highest level of GABA. The level reached up to 16.9 mg/dry wt when cells were cultured in MS medium supplemented with 0.5 mg/L 2,4-D after 3 weeks of incubation. The method for quantitative determination of GABA using $^1H$ NMR established in this study could be applied to high-throughput screening of various plant resources for GABA production and the cell suspension culture system of C. sativum could be further developed for commercial production of GABA.

• Journal of the Korean Magnetic Resonance Society
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• v.17 no.1
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• pp.40-46
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• 2013

For a case study of suspected paraquat intoxication, we developed a simple and rapid method of $^1H$ qNMR to determine the mili-molar amount of paraquat in postmortem blood samples. There were no interfering signals from endogenous compounds in the chemical shift of paraquat and diquat (internal standard). The amount of sample used ranged from 0.25 mM to 10.0 mM. Diquat, which has similar physicochemical properties with paraquat, was chosen as an internal standard. The NMR experimental conditions, relaxation delay time and CPMG spin-echo pulse sequence were optimized. The developed method was validated in terms of specificity, accuracy, precision, matrix effect, recovery, limit of detection (LOD), and low limit of quantification (LLOQ). The proposed qNMR method provided a simple and rapid assay for the identification and quantification of the quaternary ammonium herbicide, "paraquat" in postmortem blood samples. This method was tested by using the blood from the heart of a man who was intoxicated with paraquat. In this particular case, the level of paraquat was 1.07 mM in the blood. For the determination of quaternary ammonium herbicides, qNMR could also be used to provide a better understanding of the currently available techniques.

• Bulletin of the Korean Chemical Society
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• v.5 no.2
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• pp.88-89
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• 1984

• Archives of Pharmacal Research
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• v.6 no.1
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• pp.35-44
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• 1983

Interactions between thiamine.HCl and its disulfide derivatives TTFD. TPD and .alpha., .betha. cyclodextrins were investigated. By measuring the H-NMR, C-NMR chemical shifts, the assumption that cyclodextrin may from a inclusion complex with thiamines was supported qualitatively. To calculated the stability constants of them, anion exchange chromatography was applied. The simple, rapid HPLC method was proved to be pertinent thiamine/cyclodextrin system which was chemically unstable and less soluble.

• The Korea Journal of Herbology
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• v.23 no.3
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• pp.27-32
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• 2008

Objectives : In this paper, we describe that $^1H-NMR$ spectroscopy may be superior to the conventional HPLC for the quantitative analysis of hesperidin from Citrus unshiu. Methods : $^1H-NMR$ spectra (400 MHz) were recorded in $DMSO-d_6$ using a Varian UNITY Inova AS 400 FT NMR spectrometer. One hundred milligram of powdered Citrus unshiu was weighed out and mixed with 1 ml of $DMSO-d_6$ with sonication for 30 min (room temperature). The extracts were filtrated through a 0.45 ${\mu}m$ PVDF filter and 0.5 ml of filtrated extract used for quantitative $^1H-NMR$ measurement (added 1 mg of dimethyl terephthalate as internal standard). The quantity of hesperidin was calculated by the ratio of the intensity of the compound to the known amount of internal standard. For HPLC analysis, the half gram of plant material was extracted with 60 ml of MeOH for 2 hours. The extracts were made 100 ml volume and analyzed by a Waters HPLC system using a YMC ODS column. The total flow rate was 1.0 ml/min with a sample volume 10 ${\mu}l$ and UV detection at 280nm. Results : The contents of hesperidin in Citrus unshiu was determined $5.33{\pm}0.06$% in the quantitative $^1H-NMR$ method and $5.15{\pm}0.12%$ in HPLC method. Using the quantitative $^1H-NMR$ the contents of hesperidin can be determined in much shorter time than the conventional HPLC measurements. Conclusions : From those results, the advantages of quantitative $^1H-NMR$ analysis are that can be analyzed to identify and quantify, and no reference compounds required for calibration curve. Besides, it allows rapid and simple quantification for hesperidin with an analysis time for only 10 min without any pre-purification steps.

• Journal of the Korean Magnetic Resonance Society
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• v.22 no.4
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• pp.125-131
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• 2018

Chemical shift perturbation (CSP) is a simple NMR technique for studying binding of a protein to various ligands. CSP is the only technique that can directly provide both a value for the dissociation constant and a binding site from the same set of measurements. To accurately analyze the CSP data, the exact binding mode such as multiple binding, should be carefully considered. In this review, we analyzed systematically the CSP data with multiple modes. This analysis might provide insight into the mechanism on how proteins selectively recognize their target ligands to achieve the biological function.