• 한국인쇄학회지
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• 제14권1호
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• pp.47-54
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• 1996

Deuterium NMR studies have been carried out for two kinds of main- chain dimer liquid crystals $\alpha$.$\omega$-bis[(4,4`-cyanobipheny0oxy] alkane (CBA-n, n=9,100.The H-NMR spectra were recorded on a JEOP JNM-GSX-500 spectrometer by using deuterium labelled CBA-n at various temperatures. The RIS analysis of the NMR spectra was performed so as to elucidate the conformational characteristics of the spacer in the nematic phase. Following the previous treatment, the single-ordering-matrix model was adopted, in which the molecular axis was defined parallel to the line connecting the centers of the terminal mesogenic cores. Conformer fractions of the spacer were estimated by simulation so as to reproduce the observed NMR profile. The conformational entropy changes at both CN and NI interphases were estimated on the basis of the nematic conformations taken from the conformation map as well as those derived from the simulation. In these calculations the spacer was assumed th by in the all-trans conformation and in the random coil stats in the crystal and isotropic phases respectively. The esimated conformational entropy change values were then compared with the corresponding constant-volume entropies obtained from PVT measurements. The correspondence between both entropy values was found to be quite good in consideration of the uncertainties involved in both experiment and calculations.

• 한국자기공명학회논문지
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• 제22권3호
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• pp.54-63
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• 2018

Nymphaea tetragona, also known as waterlilies, is aquatic plant in the family of Nymphaeceae. Three flavonoids(3, 4, and 5) and one mixed flavonoids were separated from this plant. The mixed flavonoid consisted of two flavonoids; a well-known quercetin(1) and a new natural flavonoid(2). The latter also has two chiral centers and their configurations were established by ROESY experiment. Two glycoflavonoids were determined as isoquercetin and quercetin-3-O-${\beta}$-xyropyranosyl-($1{\rightarrow}2$)-${\beta}$-galactopyroside. The $^1H$ NMR spectra for 4 and 5 dissoloved in $DMSO-d_6$ solvent showed resonance proximity and and severely overlap in the glycoside region, hindering the determination of the configurations of the stereogenic centers of the sugar moieties. This problem was solved through the spin simulation. Here, the exact NMR parameters for the sugar moieties of 4 and 5 were listed.

• Bulletin of the Korean Chemical Society
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• 제28권11호
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• ETRI Journal
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• 제46권4호
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• pp.581-594
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• 2024

In this study, a planar printed circuit board (PCB) coil with FR4 substrate was designed and simulated using the finite element method, and the results were analyzed in the frequency domain. This coil can be used in wireless power transfer (WPT) as a transmitter or receiver, eliminating wires. It can also be used as the receiver in radio frequency energy-harvesting (RF-EH) systems by optimizing the planar PCB coil to convert radio-wave energy into electricity, and it can be employed as an excitation (transmitter) or receiver coil in nuclear magnetic resonance (NMR) spectroscopy. This PCB coil can replace the conventional coil, yielding a reduced occupied volume, a fine-tuned design, reduced weight, and increased efficiency. Based on the calculated gain, power, and electromagnetic and electric field results, this planar PCB coil can be implemented in WPT, NMR spectroscopy, and RF-EH devices with minor changes. In applications such as NMR spectroscopy, it can be used as a transceiver planar PCB coil. In this design, at frequencies of 915 MHz and 40 MHz with 5 mm between coils, we received powers of 287.3 μW and 480 μW, respectively, which are suitable for an NMR coil or RF-EH system.

• 한국자기공명학회논문지
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• 제26권1호
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• pp.1-9
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• 2022

There are two distinct approaches to improving the quality of protein NMR structures during refinement: all-atom force fields and accumulated knowledge-assisted methods that include Rosetta. Mao et al. reported that, for 40 proteins, Rosetta increased the accuracies of their NMR-determined structures with respect to the X-ray crystal structures (Mao et al., J. Am. Chem. Soc. 136, 1893 (2014)). In this study, we calculated 32 structures of those studied by Mao et al. using all-atom force field and implicit solvent model, and we compared the results with those obtained from Rosetta. For a single protein, using only the experimental NOE-derived distances and backbone torsion angle restraints, 20 of the lowest energy structures were extracted as an ensemble from 100 generated structures. Restrained simulated annealing by molecular dynamics simulation searched conformational spaces with a total time step of 1-ns. The use of GPU-accelerated AMBER code allowed the calculations to be completed in hours using a single GPU computer-even for proteins larger than 20 kDa. Remarkably, statistical analyses indicated that the structures determined in this way showed overall higher accuracies to their X-ray structures compared to those refined by Rosetta (p-value < 0.01). Our data demonstrate the capability of sophisticated atomistic force fields in refining NMR structures, particularly when they are coupled with the latest GPU-based calculations. The straightforwardness of the protocol allows its use to be extended to all NMR structures.

• 대한화학회지
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• 제24권1호
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• pp.44-52
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• 1980

동적 핵자기공명법에 대하여 toluene-$d_8$ 및 carbon tetrachloride 용매속에서의 $\alpha$-chlorobenzyl ethyl ether의 이온해리속도를 측정하였다. 먼저, 동적NMR spectra를 얻고 $J_{AB}, T_2,{\Delta}_{vAB}$ 값 등을 이용하여 computer simulation에 의한 이론spectra를 얻었는데 실측spectra와 매우 잘 일치하였으며, 이로부터 해리속도정수 k를 얻고 이 k의 Eyring plot에 의하여 기울기와 절편의 길이를 알고 이로부터 동력학적 parameter를 얻었다. 이온 해리의 난역도는 용매의 극성에 의존하였으며 활성화 enthalpy는 toluene-$d_8$ 용매중에서 4.7kcal/mole 이었고 carbon tetrachloride 용매중에서 10.7kcal/mole 이었다. 활성화 entropy는 toluene-$d_8$ 용매중에서 -35.8 e.u. 이었고 carbon tetrachloride 용매중에서 -14.4 e.u. 이었다. $S_N$ mechanism의 초기단계로 볼 수 있는 이 이온 해리는 ${\Delta}H^{neq}$ 값이 작아도 비극성 비양자성용매중에서 이온해리가 용역함을 알았으며 작은 ${\Delta}H^{neq}$에 비하여 ${\Delta}S^{neq}$는 음의 큰 값을 가졌음은 주목할 필요가 있다.

• Bulletin of the Korean Chemical Society
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• 제19권5호
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• pp.519-524
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• 1998

In this work, we applied the 1D 11B nutation NMR method for the analysis of the local structural environments in powdered borosilicates (SiO2-B2O3). Spin dynamics during a rf irradiation for spin I=3/2 was analytically calculated with a density matrix formalism. Spectral simulation programs were written in MATLAB on a PC. Two borosilicates prepared by the sol-gel process at different stabilization temperature were used for the 1D 11B nutation NMR experiment. The 11B NMR parameters, quadrupole coupling constants (e2qQ/h) and asymmetry parameters (η), for each borosilicate were extracted from the nonlinear least-squares fitting. The effects of heat treatments on the local structures of boron sites in borosilicates were discussed.

• BMB Reports
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• 제49권8호
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• pp.431-436
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• 2016

Human papillomavirus (HPV) is the major cause of cervical cancer, a deadly threat to millions of females. The early oncogene product (E7) of the high-risk HPV16 is the primary agent associated with HPV-related cervical cancers. In order to understand how E7 contributes to the transforming activity, we investigated the structural features of the flexible N-terminal region (46 residues) of E7 by carrying out N-15 heteronuclear NMR experiments and replica exchange molecular dynamics simulations. Several NMR parameters as well as simulation ensemble structures indicate that this intrinsically disordered region of E7 contains two transient (10-20% populated) helical pre-structured motifs that overlap with important target binding moieties such as an E2F-mimic motif and a pRb-binding LXCXE segment. Presence of such target-binding motifs in HPV16 E7 provides a reasonable explanation for its promiscuous target-binding behavior associated with its transforming activity.

• Biomolecules & Therapeutics
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• 제24권2호
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• pp.191-198
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• 2016

The vitamin D receptor (VDR) is a member of the nuclear receptor (NR) superfamily. The VDR binds to active vitamin $D_3$ metabolites, which stimulates downstream transduction signaling involved in various physiological activities such as calcium homeostasis, bone mineralization, and cell differentiation. Quercetin is a widely distributed flavonoid in nature that is known to enhance transactivation of VDR target genes. However, the detailed molecular mechanism underlying VDR activation by quercetin is not well understood. We first demonstrated the interaction between quercetin and the VDR at the molecular level by using fluorescence quenching and saturation transfer difference (STD) NMR experiments. The dissociation constant ($K_d$) of quercetin and the VDR was $21.15{\pm}4.31{\mu}M$, and the mapping of quercetin subsites for VDR binding was performed using STD-NMR. The binding mode of quercetin was investigated by a docking study combined with molecular dynamics (MD) simulation. Quercetin might serve as a scaffold for the development of VDR modulators with selective biological activities.

• 대한의용생체공학회:의공학회지
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• 제10권2호
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• pp.102-105
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• 1989

In electrical impedance tomography(EIT), we use boundary current and voltage measurements toprovide the information about the cross-sectional distribution of electrical impedance or resistivity. One of the major problems in EIT has been the inaccessibility of internal voltage or current data in finding the internal impedance values. We propose a new image reconstruction method using internal current density data measured by NMR. We obtained a two-dimensional current density distribution within a phantom by processing the real and imaginary MR images from a 4.77 NMR machine. We implemented a resistivity mage reconstruction algorithm using the finite element method and sensitivity matrix. We presented computer simulation results of the mage reconstruction algorithm and furture direction of the research.