• 한국자기공명학회논문지
• /
• 제4권1호
• /
• pp.29-40
• /
• 2000

Coupled carbon-13 relaxation study of 1,1,1-trichloroethane dissolved in DMSO has been performed to gain some crucial insight into the dynamics of methyl group in this compound. For this purpose the relaxation behaviors of several observable magnetization modes for CH3 spin system generated by various perturbing pulse sequences have been carefully investigated and various dipolar spectral densities were estimated by nonlinear numerical fittings of the observed data with the relaxation curves, which were then employed to determine the three principal values for the diffusion tensor for end-over-end molecular rotation as well as internal rotational parameters of methyl group. In this process we could uniquely determine two correlation times $\tau$int(1) and $\tau$int(2) which give valuable information on internal rotor dynamics and thus obtained data were interpreted on the basis of various proposed models for internal rotation. compound undergoes three-fold jumps at 25$^{\circ}$. The fact that the ratio $\tau$int(1) / $\tau$int(2) is close to 1.0 may be interpreted as indicating that methyl group in this C.

• 한국자기공명학회논문지
• /
• 제18권1호
• /
• pp.24-29
• /
• 2014

Atomistic molecular dynamics (MD) simulation has become mature enabling close approximation of the real behaviors of biomolecules. In biomolecular NMR field, atomistic MD simulation coupled with generalized implicit solvent model (GBIS) has contributed to improving the qualities of NMR structures in the refinement stage with experimental restraints. Here all-atom force fields play important roles in defining the optimal positions between atoms and angles, resulting in more precise and accurate structures. Despite successful applications in refining NMR structure, however, the research that has studied the influence of force fields in GBIS is limited. In this study, we compared the qualities of NMR structures of two model proteins, ubiquitin and GB1, under a series of AMBER force fields-ff99SB, ff99SB-ILDN, ff99SB-NMR, ff12SB, and ff13-with experimental restraints. The root mean square deviations of backbone atoms and packing scores that reflect the apparent structural qualities were almost indistinguishable except ff13. Qualitative comparison of parameters, however, indicates that ff99SB-ILDN is more recommendable, at least in the cases of ubiquitin and GB1.

• 한국자기공명학회논문지
• /
• 제19권1호
• /
• pp.1-10
• /
• 2015

Refinements with atomistic molecular dynamics (MD) simulation have contributed to improving the qualities of NMR structures. In most cases, the calculations with atomistic MD simulation for NMR structures employ generalized-Born implicit solvent model (GBIS) to take into accounts solvation effects. Developments in algorithms and computational capacities have ameliorated GBIS to approximate solvation effects that explicit solvents bring about. However, the quantitative comparison of NMR structures in the latest GBIS and explicit solvents is lacking. In this study, we report the direct comparison of NMR structures that atomistic MD simulation coupled with GBIS and water molecules refined. Two model proteins, GB1 and ubiquitin, were recalculated with experimental distance and torsion angle restraints, under a series of simulated annealing time steps. Whereas the root mean square deviations of the resulting structures were apparently similar, AMBER energies, the most favored regions in Ramachandran plot, and MolProbity clash scores witnessed that GBIS-refined structures had the better geometries. The outperformance by GBIS was distinct in the structure calculations with sparse experimental restraints. We show that the superiority stemmed, at least in parts, from the inclusion of all the pairs of non-bonded interactions. The shorter computational times with GBIS than those for explicit solvents makes GBIS a powerful method for improving structural qualities particularly under the conditions that experimental restraints are insufficient. We also propose a method to separate the native-like folds from non-violating diverged structures.

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

• 한국소음진동공학회:학술대회논문집
• /
• 한국소음진동공학회 1998년도 춘계학술대회논문집; 용평리조트 타워콘도, 21-22 May 1998
• /
• pp.211-217
• /
• 1998

A disk rotor dynamic analysis program called by DR. DAP is developed for disk drive spindle systems to analyze dynamic characteristics in operation and to estimate the effects of excitation sources. It is applicable to design for stabilization and to select parts of disk drive spindle systems. The disk drive spindle system in this program is modeled as a flexible shaft with multiple flexible disks, which is supported by bearings and driven by electric motor, and its complicated coupled vibration characteristics are analyzed by using a substructure synthesis technique with the assumed-modes method. All the coupled modes of interest can be well predicted by the example of a three disk hard disk drive with the three tuning parameters. It is also shown that, with the introduction of the excitation sources associated with the defects of ball bearing systems, the magnetic unbalance of spindle motor, the program can well predict the stability of the system, i.e., the possibility of resonance.

• 대한의생명과학회지
• /
• 제11권3호
• /
• pp.301-305
• /
• 2005

MR spectroscopy of intracellularly located $^{133}Cs$ has been used to monitor the uptake of Gd-EOB-DTPA by the isolated rat liver. As shown by ${31}P$ spectroscopy, accumulation of $^{133}Cs$ ions in hepatocytes does not produce detectable effects on the metabolism. The hepatic internalization of Gd-EOB-DTPA was followed by the paramagnetic relaxation enhancement of the intracellular $^{133}Cs$ ions, and confirmed by parallel quantitations of Gd and Cs run by inductively coupled plasma analysis of liver samples and aliquots of perfusate. Two peaks are observed at -22.0 and -23.5 ppm, with respect to the line of the external reference arbitarily set to 0 ppm. Upon rinsing of the extracellular compartment with regular K-H free of CsCl, the high-field resonance disappears within 20min. The intracellular concentration was confirmed by ICP, which gives a $Cs^+$ content of $22.0\pm3.5mM$. The relaxation data significantly underestimate the Gd content, suggesting a potential compartmentation of $Cs^+$ and the contrast agent.

• 전력전자학회:학술대회논문집
• /
• 전력전자학회 2010년도 하계학술대회 논문집
• /
• pp.405-407
• /
• 2010

Simple equivalent circuit model is developed for wireless energy transfer system via coupled magnetic resonances and practical design method is also provided. Node equations for the resonance system are built with the method expanding transformer's equations and the optimum distances of coils in the system is derived analytically for optimum coupling coefficients for high transfer efficiency. Moreover, to calculate the frequency characteristics for a lossy system the equivalent model is established at an electric design automation tool. The model parameters of the actual system are extracted and the results of modeling are compared with the measurement. Through the developed model, we can understand the principles that the system shows higher efficiency than conventional magnetic coupling systems and impedance matching is important to achieve high efficiency.

• 대한전자공학회논문지TC
• /
• 제45권8호
• /
• pp.28-34
• /
• 2008

MRI(magnetic resonance imaging)의 신호검출기로 활용 가능한 간단한 형태의 자기장 검출기를 제안하였다. 제안된 검출기는 SRR(split ring resonator)이라고 하는 음의 투자율을 구현하는데 최초 사용되었던 일종의 LC 공진회로와 간단한 루프안테나를 유도성 결합시킨 것으로 기존의 MRI 신호검출기에 비해 단순한 구성으로 유사한 감도를 가질 수 있음을 확인하였다.

• Journal of electromagnetic engineering and science
• /
• 제11권3호
• /
• pp.166-173
• /
• 2011

In this paper, we implemented and analyzed a wireless power transfer (WPT) system with a CSPR topology. CSPR refers to constant current source, series resonance circuit topology of a transmitting coil, parallel resonance circuit topology of a receiving coil, and pure resistive loading. The transmitting coil is coupled by a magnetic field to the receiving coil without wire. Although the electromotive force (emf) is small (about 4.5V), the voltage on load resistor is 148V, because a parallel resonance scheme was adopted for the receiving coil. The implemented WPT system is designed to be able to transfer up to 1 kW power and can operate a LED TV. Before the implementation, the EMF reduction mechanism based on the use of ferrite and a metal shield box was confirmed by an EM simulation and we found that the EMF can be suppressed dramatically by using this shield. The operating frequency of the implemented WPT system is 30.7kHz and the air gap between two coils is 150mm. The power transferred to the load resistor is 147W and the real power transfer efficiency is 66.4 %.

• Advances in nano research
• /
• 제4권1호
• /
• pp.1-14
• /
• 2016

Superparamagnetic iron oxide nanoparticles (Nps), composed of magnetite, $Fe_3O_4$, or maghemite, ${\gamma}-Fe_2O_3$, core and biocompatible polymer shell, such as dextran or chitozan, have recently found wide applications in magnetic resonance imaging, contrast enhancement and hyperthermia therapy. For different diagnostic and therapeutic applications, current attempt is focusing on the synthesis and biomedical applications of various ferrite Nps, such as $CoFe_2O_4$ and $MnFe_2O_4$, differing from iron oxide Nps in charge, surface chemistry and magnetic properties. This study is focused on the synthesis of manganese ferrite, $MnFe_2O_4$, Nps by most commonly used chemical way pursuing better control of their size, purity and magnetic properties. Co-precipitation syntheses were performed using aqueous alkaline solutions of Mn(II) and Fe(III) salts and NaOH within a wide pH range using various hydrothermal treatment regimes. Different additives, such as citric acid, cysteine, glicine, polyetylene glycol, triethanolamine, chitosan, etc., were tested on purpose to obtain good yield of pure phase and monodispersed Nps with average size of ${\leq}20nm$. Transmission electron microscopy (TEM), X-ray diffraction, energy dispersive X-ray spectroscopy (EDX), $M\ddot{o}ssbauer$ spectroscopy down to cryogenic temperatures, magnetic measurements and inductively coupled plasma mass spectrometry were employed in this study.