• 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.357.1-357.1
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• 2002

Three-dimensional quantitative activity relationship (3D-QSAR) study for a series of arylsulfonylimidazolidinone derivatives with antitumor activity was conducted using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices anaysis (CoMSIA). The in vitro cytotoxicity against human lung carcinoma (A549) exhibited a strong correlation with steric and electrostatic factors of the molecules. (omitted)

• 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.356.2-356.2
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• 2002

The structure of 1-phenyl-2-substituted thiourea derivatives have been studied and optimized for their cytotoxic activity. The three dimensional quantitative structure activity relationship (3D-QSAR) was investigated using comparative molecular field analysis (CoMFA). The result suggested that electrostatic and steric factors of 2-alkylureido-1-phenyl propanol derivatives were correlated well with cytotoxic activity. (omitted)

• 대한기계학회논문집
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• 제18권2호
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• pp.432-445
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• 1994

From a theoretical analysis point of view, the 2-stage precipitator is decomposed into two units: charging cell and collecting cell. Collection efficiency predictions of the two-stage parallel-plate electrostatic precipitator have been performed theoretically incorporating with the charging and the collecting cells. Particle trajectorise passing the charging cell have been modeled as a simple one. Particle charge distribution at the outlet of the charging cell is calculated through integration of the present unipolar combined charging rate along the entire particle trajectory, and average charge of particles at the outlet of the charging cell is obtained from the particle charge distribution. As for the collecting cell, the diminution of particle concentration along the longitudinal direction of the collecting cell is investigated considering the conventional Deutsch's theory and the laminar theory. One should note that the collection efficiency formula derived is based on monodisperse aerosols. It has been confirmed through the analysis that predictions of particle charge by applying White's unipolar diffusion charging theory overpredict actual cases in the continuum regime, while predictions by Fuch's unipolar diffusion charging theory indicate the reasonable result in the same regime. Theoretical predictions of collection efficiency are also compared with the available experimental results. Comparisons show that the experimental results are consistently located in the collection efficiency region bounded by the two limits, the Deutsch and the laminar collection efficiencies. Finally design parameters of the 2-stage electrostatic precipitator have been investigated systematically through the one-variable-at-a-time method in terms of collection efficiency. Applied voltages on the corona wire of the charging cell and the plate of the collecting cell, and the average air velocity have been selected as the design parameters.

• 한국결정성장학회지
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• 제16권6호
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• pp.244-249
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• 2006

본 연구에서는 새로운 나노 분말 제조방법 중의 하나인 정전분무 열분해법을 이용하여 칼슘 포스페이트 나노분말을 제조하였다. 정전 분무된 분말은 공기 중에서 $400^{\circ}C$로 30분간 열처리하여 고상화하였다. 결정화된 분말의 하이드록시 아파타이트 형성능력을 평가하기 위하여 Eagle's minimum essential medium solution(MEM)을 사용하였으며, MEM 용액에 침전된 후의 분말의 특성평가를 위하여 X-선 회절 분석법, 전계 방사 주사형 전자 현미경, 에너지 분산 X-선 분광계 및 퓨리에 변환 적외선 분광계를 사용하여 분석을 행하였다. 비정질 구조를 가진 나노 분말은 MEM 용액에 15일 침전 후, 분말의 표면에 유도된 하이드록시 아파타이트 결정을 확인할 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제25권10호
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• pp.1525-1530
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• 2004

Mutagen X (MX) exists in our drinking water as the bi-products of chlorine disinfection. Being one of the most potent mutagen, it attracted much attention from many researchers. MX and its analogs are synthesized and modeled by quantitative structure activity relationship (QSAR) methods. As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. We tried to collect all the data available from the literature. With both CoMFA and CoMSIA various combinations of physiochemical parameters were systematically studied to produce reasonable 3-dimensional models. The best model for CoMFA gave $q^2$ = 0.90 and $r^2$ = 0.97, while for CoMSIA $q^2$ = 0.85 and $r^2$ = 0.94. So the models seem to be reasonable. Unlike previous result of CoMFA, in our case steric parameter alone gave the best statistics. Although the steric contribution was found to be the most important in both CoMFA and CoMSIA, steric parameter along with electrostatic parameter produced slightly better model in CoMSIA. Overall, steric contribution is clearly the most important single factor. However, when we compare chlorine and bromine substitution, chlorine substitution can be more mutagenic. This indicates that other factors such as electrostatic effect also influence the mutagenicity. From the contour maps, steric contribution seems to be focused on rather small area near C6 substituent of the furanone ring, rather than C3 substituent. Therefore the locality of steric contribution can play a significant role in mutagenicity.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3297-3300
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• 2010

In this study, the 3D-QSARs (three-dimensional quantitative structure-activity relationships: CoMFA and CoMSIA) between structural changes of N-phenyl-O-phenylthionocarbamate analogues (1-30) and their fungicidal activities against the capsicum phytophthora (Phyophthora capsici) fungi were analyzed, then considered quantitatively in terms of minimum structural requirements for fungicidal evaluation. The statistical qualities ($r^2_{cv.}$ = 0.510 and $r^2_{ncv.}$ = 0.948) of the optimal CoMFA 1 model are improved over the other models in the conditions of field combinations, and the two alignments. In the optimal CoMFA 1 model, relative contribution percentages of the CoMFA field were: steric field, 52.3%; electrostatic field, 37.8%; hydrophobic field, 9.9%. Results were similar for the CoMFA 2 model. Therefore, the steric field of the analogues had the highest contribution ratio for fungicidal activity. Specifically, with the contour map of steric fields, the fungicidal activity increased when bulky steric Y-substituents were introduced to the meta-position on the N-phenyl ring and small steric Y-subsituents were introduced to its para-position.

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2903-2908
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• 2010

Protein S-nitrosation is common in cells under nitrosative stress. In order to model proteins with S-nitrosocysteine (CysSNO) residues, we first developed an Amber force field for S-nitrosoethanethiol (EtSNO) and then transferred it to CysSNO. Partial atomic charges for EtSNO and CysSNO were obtained by a restrained electrostatic potential approach to be compatible with the Amber-99 force field. The force field parameters for bonds and angles in EtSNO were obtained from a generalized Amber force field (GAFF) by running the Antechamber module of the Amber software package. The GAFF parameters for the CC-SN and CS-NO dihedrals were not accurate and thus determined anew. The CC-SN and CS-NO torsional energy profiles of EtSNO were calculated quantum mechanically at the level of B3LYP/cc-pVTZ//HF/6-$31G^*$. Torsional force constants were obtained by fitting the theoretical torsional energies with those obtained from molecular mechanics energy minimization. These parameters for EtSNO reproduced, to a reasonable accuracy, the corresponding torsional energy profiles of the capped tripeptide ACE-CysSNO-NME as well as their structures obtained from quantum mechanical geometry optimization. A molecular dynamics simulation of myoglobin with a CysSNO residue produced a well-behaved trajectory demonstrating that the parameters may be used in modeling other S-nitrosated proteins.

• 대한기계학회논문집B
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• 제30권2호
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• pp.95-100
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• 2006

Electrostatic precipitators(EPs) have low pressure drop and high dust collection efficiency and are widely used for industrial dust collectors. The current-voltage characteristics, which are important to maintain high dust collection efficiency, depend on several factor: discharge electrode shape, gas flow property, dust loading etc. In this study, experiments are performed to investigate the current-voltage characteristics of the corona discharge of various electrode geometries and an empirical model is proposed to predict current-voltage characteristics of the corona discharge. The corona onset voltage correction coefficient$(\alpha)$ and the geometry correction coefficient$(k_g)$ are used to the conventional equation for wire-plate type discharge electrode. The corona onset voltages are -6.3kV and almost constant when the numbers of discharge pins are varied from 3 to 9. The length of discharge pins has very sensitive effects on the corona onset voltage. They are increased from -6.3 to -7.8kV when the discharge pin length are 8.5 and 4.5mm, respectively. The empirical model shows good agreement with experimental results and can predict the effects of discharge pin length and number.

• 한국정밀공학회지
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• 제22권1호
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• pp.115-121
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• 2005

Micromachines are extremely novel artifacts with a variety of special characteristics. Utilizing their tiny dimensions ranging roughly from 10 to $10^3$ micro-meters, the micromachines can perform tasks in a revolutionary manner that would be impossible for conventional artifacts. Micromachines are in general related to various coupled physical phenomena. They are required to be evaluated and designed considering the coupled phenomena. This paper describes finite element analysis (FEA) simulation of practical behaviors for the micro actuator. Especially, electric field modeling in micro actuators has been generally restricted to in-plane two-dimensional finite element analysis because of the complexity of the micro actuator geometry. However, in this paper, the actual three-dimensional geometry of the micro actuator is considered. The starting torque obtained from the in-plane two-dimensional analytical solutions were compared with that of the actual three-dimensional FE analysis results. The starting torque is proportional to $V^2$, and that the two-dimensional analytical solutions are larger than the three- dimensional FE ones. It is found that the evaluation of micro actuator has to be considered electrical leakage phenomenon.

• 천문학회보
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• 제41권2호
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• pp.42.2-43
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• 2016

Electrostatic fluctuations near upper-hybrid frequency, which are sometimes accompanied by multiple-harmonic electron cyclotron frequency bands above and below the upper-hybrid frequency, are common occurrences in the Earth's radiation belt, as revealed through the twin Van Allen Probe spacecraft. In the literature upper-hybrid emissions are used for estimating the background electron density, which in turn can be used to determine the plasmapause locations, but the role of energetic electrons in generating such fluctuations has not been discussed. The present paper carries out detailed analyses of data from the Waves instrument, which is part of the Electric and Magnetic Field Instrument Suite and Integrated Science (EMFISIS) suite onboard the Van Allen Probes. Combined with theoretical calculation, it is demonstrated that the peak intensity associated with the upper-hybrid fluctuations is predominantly determined by tenuous but energetic electrons, and that denser and less energetic background electrons do not contribute much to the peak intensity. This finding shows that upper-hybrid fluctuations detected during quiet time are useful not only for the determination of the electron density, but also they contain information on the ambient energetic electron population as well.