• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3333-3340
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• 2010

A three dimensional pharmacophore model was generated for the molecules which are responsible for anti-inflammatory activities targeting Interleukin-2 inducible tyrosine kinase (Itk). 16 structurally diverse molecules were selected as training set to generate the hypotheses using Discovery Studio v2.1. The best hypothesis, Hypo1, comprises two hydrogen bond acceptor (HBA), one hydrophobic aromatic (HA), one ring aromatic (RA) and shows high cost difference (63.71), high correlation coefficient (0.97) as well as low RMS deviation (0.81). Hypo1 has been further validated toward a test set, decoy set and Fischer's randomization method. Furthermore, Hypo1 was used to screen NCI and Maybridge databases. Finally, 2 hit molecules were identified as potential leads against Itk, which may be useful for future drug development.

• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.921-927
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• 2008

Discovery of $\alpha$-glucosidase inhibitors has been actively pursued with the aim to develop therapeutics for the treatment of diabetes and the other carbohydrate mediated diseases. As a method for the discovery of new novel inhibitors of $\alpha$-glucosidase, we have addressed the performance of the computer-aided drug design protocol involving the homology modeling of $\alpha$-glucosidase and the structure-based virtual screening with the two docking tools: FlexX and the automated and improved AutoDock implementing the effects of ligand solvation in the scoring function. The homology modeling of $\alpha$-glucosidase from baker’s yeast provides a high-quality 3-D structure enabling the structure-based inhibitor design. Of the two docking programs under consideration, AutoDock is found to be more accurate than FlexX in terms of scoring putative ligands to the extent of 5-fold enhancement of hit rate in database screening when 1% of database coverage is used as a cutoff. A detailed binding mode analysis of the known inhibitors shows that they can be stabilized in the active site of $\alpha$- glucosidase through the simultaneous establishment of the multiple hydrogen bond and hydrophobic interactions. The present study demonstrates the usefulness of the automated AutoDock program with the improved scoring function as a docking tool for virtual screening of new $\alpha$-glucosidase inhibitors as well as for binding mode analysis to elucidate the activities of known inhibitors.

• 한국결정학회:학술대회논문집
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• 한국결정학회 2002년도 정기총회 및 추계학술연구발표회
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• pp.19-19
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• 2002

Perovskite-type titanate dielectrics have attracted much attention in memory devices such as DRAMs or FeRAMs due to their high dielectric constants. However, low volatility of the Ba, Sr, Pb or Zr precursors with only thd ligands has limitations in obtaining high quality thin films by liquid source metal organic chemical vapor deposition (LS-MOCVD) processes. To improve the volatility of these precursors, many attempts have been made such as adding polyether ligands to satisfy the coordinative saturation. We report the synthesis of new precursors Ba(thd)₂(tmeea) and Sr(thd)₂(tmeea), where tmeea = tris[2-(2-methoxyethoxy)ethyl]amino, and LS-MOCVD of barium strontium titanate (BSTO) thin films using these precursors. Due to increased basicity of amines compared with ethers, it is expected that the nitrogen-donor ligand will make a strong bond to a metal than an analogous oxygen-donor ligand, consequently improving the volatility and thermal behavior of these precursors. Thin films of BSTO were grown on Pt(111)/SiO₂/Si(100) substrates by LS-MOCVD using a cocktail source consisting of the conventional Ti precursor Ti(thd)₂(O/sup i/Pr), and these new Ba and Sr precursors. As-grown films were characterized by XPS, SEM, XRD, XRF, and C-V and I-V measurements. BSTO films grown at 420℃ were stoichiometric barium strontium titanate with very smooth surface morphology and their dielectric constants were found to be as targe as 450. Dependence of the composition, microstructure and the electrical properties of the BSTO films on the growth temperature, annealing temperature, working pressure, and the composition of the cocktail source will be discussed.

• Restorative Dentistry and Endodontics
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• 제26권4호
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• pp.316-325
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• 2001

The purpose of this study was to evaluate the effect of adhesive curing timing on the direction of polymerization shrinkage of light-curing composite resin. In this study, the curing times of adhesive and composite resin were measured by differential scanning calorimeter(DSC). 28 extracted human molars were embedded in clear resin and box-type cavities were prepared. Based on DSC data, the experimental teeth were divided into 4 groups. Group 1: no bond; Group 2: late curing; Group 3: Intermediate curing; Group 4: Early curing. After treating with adhesive, the buccal cavities were filled with Z-100 hybrid composite resin and the lingual ones were filled with AEliteflo flowable composite resin. The depressions at the surface were measured by surface profilometer, then the specimens were embedded in clear resin and sectioned. Impressions were obtained and used to get epoxy resin replicas. The epoxy replicas were gold-coated and observed under SEM. Average Maximum Gap(AMG), Gap Proportion(GP), Average Marginal Index(AMI) were used to compare the shrinkage gap of each group. The results were statistically analyzed using the Kruskal-Wallis One Way ANOVA, Student-Newman-Keuls method. The results of this study were as follows. 1. Average Maximum Gap, Gap Proportion, Average Marginal Index and depression at the surface or Z-100 hybride composite resin were smaller than those of AEliteflo flowable composite resin(P<0.05). 2. When the bonding between composite resin and tooth structure was strong, the shrinkage gap was small, and depression at the surface was deep(P<0.05). 3. In the well-bonded group, light-curing composite resin shrank toward bonded cavity wall, not toward light source. The result suggested that the direction of polymerization shrinkage was affected by the quality of bonding in the dentin-resin interface. The strong was the bonding between composite resin and tooth structure, the smaller was the gap and the deeper was the depression at the surface. Then the flow to compensate the polymerization shrinkage proceeded from surface to bonded cavity wall.

• Archives of Pharmacal Research
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• 제29권1호
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• pp.50-58
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• 2006

Translationally controlled tumor protein (TCTP), also known as histamine releasing factor (HRF), is found abundantly in different eukaryotic cell types. The sequence homology of TCTP between different species is very high, belonging to the MSS4/DSS4 superfamily of proteins. TCTP is involved in both cell growth and human late allergy reaction, as well as having a calcium binding property; however, its primary biological functions remain to be clearly elucidated. In regard to many possible functions, the TCTP of Plasmodium falciparum (Pf) is known to bind with an antimalarial agent, artemisinin, which is activated by heme. It is assumed that the endoperoxide-bridge of artemisinin is opened up by heme to form a free radical, which then eventually alkylates, probably to the Cys14 of PfTCTP. Study of the docking of artemisinin with heme, and subsequently with PfTCTP, was carried out to verify the above hypothesis on the basis of structural interactions. The three dimensional (3D) structure of PfTCTP was built by homology modeling, using the NMR structure of the TCTP of Schizosaccharomyces pombe as a template. The quality of the model was examined based on its secondary structure and biological function, as well as with the use of structure evaluating programs. The interactions between artemisinin, heme and PfTCTP were then studied using the docking program, FlexiDock. The center of the peroxide bond of artemisinin and the Fe of heme were docked within a short distance of $2.6{\AA}$, implying the strong possibility of an interaction between the two molecules, as proposed. When the activated form of artemisinin was docked on the PfTCTP, the C4-radical of the drug faced towards the sulfur of Cys14 within a distance of $2.48{\AA}$, again suggesting the possibility of alkylation having occurred. These results confirm the proposed mechanism of the antimalarial effect of artemisinin, which will provide a reliable method for establishing the mechanism of its biological activity using a molecular modeling study.

• 대한화학회지
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• 제40권3호
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• pp.187-195
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• 1996

한 분자의 시안화수소와 두 분자의 플루오르화수소 사이에 생성 가능한 다섯개의 수소결합 삼합체들에 대하여 TZ+P 수준의 기본조를 사용하여 ab initio 계산을 하였다. 이것들의 몇 가지 바닥상태 성질을 구하여 단위체와 이합체들의 대응하는 성질과 비교하였다. 앞으로 얻울 수 있게 될 실험 자료들을 보충하기 위하여 계산한 평형 기하구조, 안정화 에너지 및 쌍극자 모멘트를 나타냈다. 이 수준의 근사법에서는 분자내 결합거리는 항상 실험값보다 작게 계산되었지만, 분자간 거리와 쌍극자 모멘트는 크게 계산되었다. 다섯개의 삼합체중에서 HCN$(HF)_2$가 가장 안정하고, 또한, $(HCN)_2HF$보다도 더 안정한 것으로 나타났다. 분자간 상호작용의 비가감성에 대한 전형적인 특징은 HCN$(HF)_2$에서 비교적 강했다.

• 한국콘크리트학회:학술대회논문집
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• 한국콘크리트학회 2008년도 춘계 학술발표회 제20권1호
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• pp.473-476
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• 2008

순환잔골재를 구조체용 콘크리트의 잔골재로 이용하는 것은 아직까지 품질관리 및 불확실한 내구성 등으로 활성화가 어려운 실정이다. 따라서 구조체용 보다는 2차제품 분야에서의 순환잔골재의 재활용성을 기대해 볼 수 있는데, 특히 미장용 모르터의 경우, 입도 및 흡수율 등의 요구성능을 만족한다면 일반 잔골재의 대체재로써 순환잔골재를 사용 가능할 것으로 판단된다. 이에 본 연구에서는 미장용 모르터의 일반 잔골재를 순환잔골재의 대체율에 따른 특성을 검토하기위해, 플로우, 공기량, 단위용적중량, 부착강도, 압축강도 실험을 실시하였다. 실험결과, 순환골재 대체율에 따른 플로우 및 공기량은 감소하는 결과를 보였으며, 단위용적중량 및 압축강도는 순환골재 대체율이 증가함에 따라 각각 단위용 적중량과 압축강도가 증가하는 결과를 나타냈다. 따라서 본 실험결과 순환잔골재를 미장용 모르터의 일반잔골재 대체재로써 적용이 가능한 것으로 나타났다.

• 한국건설관리학회:학술대회논문집
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• 한국건설관리학회 2007년도 정기학술발표대회 논문집
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• pp.446-449
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• 2007

건설산업의 재도약을 위해 정부에서는 1990년대 말부터 정부정책을 발표하여 세계수준의 기술경쟁력 확보, 효율적인 생산구조 확립 등을 위해 노력해 왔다. 정부정책의 핵심은 건설산업 전반에 상당한 영향을 미치는 발주, 계약방식의 개선을 통한 건설산업 구조개편 및 기술경쟁체제를 구축하고자 하는 것이다. 해외에서 시설물의 품질향상, 유지관리 및 수명주기비용의 절감, 시공자의 혁신유도 등을 목표로 혁신적인 계약방식에 대한 연구개발 및 시범적용이 활발히 진행되어 왔다. 그 중 성능계약제(Performance Warranty Contracting)는 시설물의 완전한 상태를 보증하며, 결함에 대해 교체 및 보수하는 시공자의 책임을 보증하는 성능기반의 계약방법으로, 민간의 개술개발 유도, 성과물의 품질향상, 생애주기비용 절감, 조기 성능저하 방지, 발주자의 현장 품질보증업무 부담 감소 등의 효과가 있는 것으로 나타났다. 본 연구는 이러한 성능계약제도의 국내 도입을 제안하기 위한 기초 연구로써, 해외 적용현황 분석을 통한 성능계약제도의 개념 정의와 기대효과를 분석하고, 국내 도입시 고려사항을 제시하고자 한다.

• 한국실내디자인학회:학술대회논문집
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• 한국실내디자인학회 2008년도 춘계학술발표대회 논문집
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• pp.214-219
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• 2008

The aging of the population has been in process all over the world including most of advanced countries. With the improvement of living standards and medical technology due to the growth and development of the modern industrial society, the continuous Increase of the average lifespan has led to an abrupt growth in the population ratio of the aged. The senescence is the period where both physical and mental functions get dwindled, and due to a loss of roles in a society and a weakened social bond, the elderly people feel often neglected and isolated. Consequently, the elderly people spend a lot of time in their houses. As this means that the elderly gets higher possibility to stay within housing units and housing complex environment, residents' public space needs to be developed within the housing complex for them. Therefore, constructive programs and plans are required for the elderly who experience distance constraint because of corporal aging, for them to sustain community activities within their housing environment. Contrary to them in the 20th century, the elderly living in the nowadays informational society tend to enjoy their leisure times with arts and cultures and underscore the significance of social exchange under diverse possibility and sustainableness. Thus, it is important to preserve those circumstances to provide continuously them. Thus, the purpose of this paper is to grope a growth direction of residents' public space for the elderly to include them to their community through a socially integrated way by grasping present condition of apartment residents' public space's facilities and to be used practically as a basic housing environment data to raise quality of community life.

• 한국기계가공학회지
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• 제18권2호
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• pp.1-6
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• 2019

With the increase in number of the athletic population and elderly demographic, the demand for orthopedic splints, which are used to support a damaged body, has rapidly increased. Current splints mainly consist of inner and outer parts, which are multiple fabrics covered with polyurethane and nonwoven fabrics, respectively. However, the laminated materials with directly applied pre-polymer coating lead to a high defect rate because of the uneven thickness on the surface. Thus, this study proposes an indirect coating method using a precise clearance controller, which enables the even application of the coating material on multiple inner parts while maintaining a constant thickness. In addition, a roll-to-roll (R2R) technique is applied instead of the sewing mechanism to bond the inner and outer materials together and enhance the productivity in the final stage. In the advanced methods, there is a storage tank that contains polyurethane, a clearance controller, and pairs of rollers in the upper and lower rows. To improve the quality of the products and optimize the equipment, three controllable factors are determined: the viscosity of polyurethane, angle of the gap controller and number of pairs of rollers in the R2R system.