• 한국자기공명학회논문지
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• 제3권2호
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• pp.71-83
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• 1999

The dynamics of the dipolar demagnetizing field is investigated by numerical simulation. The effects of radiation damping, molecular diffusion, and relaxation processes on the dipolar demagnetizing field are examined in terms of the modulation pattern of the z-magnetization and the signal intensity variation. Simulations for multi-components suggest applications for sensitivity enhancement in favorable conditions.

• 대한약학회:학술대회논문집
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• 대한약학회 2002년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2
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• pp.356.3-357
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• 2002

Metoprolol (MT) is one kinds of adrenergic beta-blockers. Its (S)-enantiomer is known to be more active than the (R). Recently. the x-ray structure of beta-blocker. (S)-propranolol (a-naphthyl analogue), complexed in a mould fungal cellulase. Cel7A. was reported and the (R)-form did not build any complex. And in our previous study the conformation and stability of MT in carboxymethylated beta-cyclodextrin (BCD) complex was determined by NMR. HPLC, UV and electrophoresis measurement. (omitted)

• 한국자기공명학회논문지
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• 제9권1호
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• pp.61-66
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• 2005

$^{11}B MAS NMR$ spectra of binary glass system $xV_2O5-B_2O_3$ and ternary glass system $xV_2O5-B_2O_3-yNa_2O$ (x = $V_2O_5 mol%/$B_2O_3$ mol%, y = $Na_2O$ mol$/$B_2O_3$ mol%) were acquired. $BO_3$ units are dominant components in the spectra of $xV_2O_5-B_2O_3$glass systems while both $BO_3$ and $BO_4$ unit appear in comparable amounts in the spectra of $xV_2O_5-B_2O_3-yNa_2O$ glass systems. More $BO_3$ units were monitored for higher $V_2O_5$ contents while more $BO_4$ unit for higher $Na_2O$ contents. Quadrupole parameters such as $e^2qQ$ and $\eta$ obtained form spectral simulation indicate that $e^2qQ$ has a maximum value at x = y 1 and $\eta$ decreases and increases as x or y grows, respectively. Our results suggest that $V_2O_5$ and $Na_2O$ play opposite roles in the ternary glasses.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.2001-2006
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• 2005

Glycoproteins and glycolipids play key roles in intracellular reactions between cells and their environments at the membrane surface. For better understanding of the nature of these events, it is necessary to know threedimensional structures of those carbohydrates, involved in them. Since carbohydrates contain many hydroxyl groups which can serve both as hydrogen bond donors and acceptors, hydrogen bond is an important factor stabilizing the structure of carbohydrate. DMSO is an aprotic solvent frequently used for the study of carbohydrates because it gives detailed insight into the intramolecular hydrogen bond network. In this study, conformational properties and the hydrogen bonds in $\beta$-lactose in DMSO are investigated by NMR spectroscopy and molecular dynamics simulations. NOEs, temperature coefficients, deuterium isotope effect, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O3 and HO2' in $\beta$-lactose and also OH3 in $\beta$-lactose may form an intermolecular hydrogen bond with DMSO.

• Journal of Pharmaceutical Investigation
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• 제23권3호
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• pp.155-163
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• 1993

Inclusion complexation of 1,7,21,27-tetraaza[7.1.7.1]paracyclophane (CPM 55) with 2,7-dihydroxynaphthalene (2,7-DHN) or 1,3-dihydroxynaphthalene (1,3-DHN) in pD 1.17 $DCl-D_2O$ solution was investigated by $^1H$ nuclear magnetic resonance spectroscopy (NMR) using 4,4'-dimethylaminodiphenylmethane (ACM 11) as an acyclic analog of CPM 55. In CPM 55-naphthalene derivative complex, alkyl protons located in the cavity of CPM 55 were shown to be subjected to anisotropic shielding and protons of naphthalene moiety shifted remarkably to upfield. However, in ACM 11-naphthalene derivative systems, chemical shifts for protons of both DHN compounds were not significant. The remarkable chemical shift changes suggested that the naphthalene moiety of 2,7-DHN or 1,3-DHN was included in the hydrophobic cavity of CPM 55 in aqueous solution. From the continuous variation plots of induced chemical shifts of 2,7-DHN, it was found that 2,7-DHN was included in the cavity of CPM 55 at 1:1 molar stoichiometry. Both computer simulation of a inclusion complex and strong upfield chemical shift changes of 2,7-DHN protons supported the conformation of pseudoaxial inclusion as the presumed geometry of the host-guest complex.

• 한국초전도ㆍ저온공학회논문지
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• 제6권2호
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• pp.29-34
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• 2004

The linear type flux pump aims to compensate a little bit decremental persistent current of the HTS magnet in NMR and MRI spectrometers. The flux pump mainly consists of DC bias coil, 3-phase AC coil and Nb foil. The persistent current in closed superconductive circuit can be easily adjusted by the 3-phase AC current, its frequency and the DC bias current. In the experiment, it has been investigated that the flux pump can effectively charge the current in the load coil of 543 mH for various frequencies in 18 minutes under the DC bias of 10 A and the AC of 5 $A_{rms}$. The maximum magnitudes of pumping current and load magnet voltage are 0.72 A/min and 20 ㎷, respectively. Based on simulation results by the FEM are proved to nearly agree with experimental ones.

• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.590-594
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• 2008

The inclusion complexes of cyclodextrins (CDs) with flavones in aqueous solution were investigated by phase solubility measurements. The effect of b -cyclodextrin (b -CD), heptakis (2,6-di-O-methyl) b -cyclodextrin (DM-b -CD) and 2-hydroxypropyl-b -cyclodextrin (HP-b -CD) on the aqueous solubility of three flavones, namely, chrysin, apigenin and luteolin was investigated, respectively. Solubility enhancements of all flavones obtained with three CDs followed the rank order: HP-b -CD > DM-b -CD > b -CD, and besides, CDs show higher stability constant on luteolin than that on others flavones. 1H-nuclear magnetic resonance (NMR) spectroscopy and molecular modeling was used to help establish the model of interaction of the CDs with luteolin. NMR spectroscopic analysis suggested that A-C ring, and part of the B ring of luteolin display favorable interaction with the CDs, which was also confirmed by docking studies based on the molecular simulation. The observed augmentation of solubility of luteolin by three CDs was explained by the difference of electrostatic interaction of each complex, especially hydrogen bonding.

• 대한화학회지
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• 제36권2호
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• pp.324-328
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• 1992

${\alpha}$-와 ${\beta}$-시클로덱스트린과 그의 메틸유도체들을 Chemical shift(${\delta}$)와 Coupling constant(J)를 470 MHz $^1H$ NMR을 이용해서 수용액 안에서 분석하였다. 정확한 ${\delta}$와 J값들을 얻기 위해서 Raccoon spin simulation program을 이용해서 실험 data를 분석하였다. 시클로덱스트린의 $C_{5-}C_6$ bond 주위의 rotamer의 분포를 $J_{56a}$ 와$J_{56b}$값을 이용하여 실험 data를 분석하였다. 위 계산에 의해 ${\alpha}$-와 ${\beta}$-시클로덱스트린에서는 gg conformer가 가장 많이 존재하였고 tg conformer가 가장 적게 존재했다. 그러나 그 메틸 유도체에서는 gg conformer가 더 많이 증가하였고 gt conformer가 가장 적게 존재함을 알았다.

• 대한자기공명의과학회:학술대회논문집
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• 대한자기공명의과학회 2001년도 제6차 학술대회 초록집
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• pp.107-107
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• 2001

목적： 초상자성 nano-particle 조영제의 자기이완효과에 관한 out sphere 기전에 기초하여 각각의 자기장의 세기에서 T1/T2 자기이완율을 나타내는 NMRD profile을 수치적으로 simulation 하는 프로그램을 개발하고자 하였다. 대상 및 방법： 초상자성 nano-particle 조영제의 경우 초상자성 물질을 생체적합성 고분자로 표면 coating하기 때문에 상자성 조영제와는 달리 전적으로 "out sphere"기여도만을 고려하였고 또한 초상자성 물질의 경우 자기적 에너지의 크기가 매우 크기 때문에 상자성 조영제의 기전에서 사용되는 "low field"근사를 사용할 수 없으므로 Brillouin 함수로 표현되는 총자화에 대한 표현을 적용하였다. nano-particle내에 포함된 Fe 원자수에 따른 T1 및 T2 NMRD Profile과 온도에 따른 T1 및 T2 NMRD Profile 그리고 초상자성 nano-particle size에 따른 T1 및 T2 NMR Profile을 PC (CPU=800 Mhz, memory=128 MB) 환경하에서 symbolic computation tool 인 MathCad (MathCad, USA)를 사용하여 구현하였다.

• 한국초전도ㆍ저온공학회논문지
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• 제20권4호
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• pp.65-69
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• 2018

Due to large in-field current carrying capacity and strong mechanical strength, a REBCO wire has been regarded as a viable high temperature superconductor (HTS) option for high field MRI and > 1 GHz (>23.5 T) NMR magnets. However, a REBCO magnet is well known to have an inherent problem of field inhomogeneity, so-called 'Screening Current induced magnetic Field (SCF)'. Recently, 'field shaking' and 'current overshoot operation' techniques have been successfully demonstrated to mitigate the SCF and enhance the field homogeneity by experiments. To investigate the effectiveness of current overshooting operation technique, a numerical simulation is conducted for a test REBCO magnet composed of a stack of double pancake coils using '2D edge-element magnetic field formulation' combined with 'domain homogenization' scheme. The simulation result demonstrates that an appropriate amount of current overshoot can negate the SCF. To verify the simulation results, current overshoot experiments are conducted for the REBCO magnet in liquid nitrogen. Experimental results also demonstrate the possible application of current overshoot technique to mitigate the SCF and enhance the field homogeneity.