• Bulletin of the Korean Chemical Society
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• v.31 no.11
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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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• v.29 no.5
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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.

• Proceedings of the Korea Crystallographic Association Conference
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• 2002.11a
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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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• v.26 no.4
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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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• v.29 no.1
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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.

• Journal of the Korean Chemical Society
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• v.40 no.3
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• pp.187-195
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• 1996

Ab initio SCF calculations have been carried out for the five conceivable trimers formed between one hydrogen cyanide and two hydrogen fluorides using a basis set of TZ＋P quality. Several ground state properties of these trimeric complexes have been evaluated, and compared with those of isolated monomers and appropriate dimers. Computed equilibrium geometries, stabilization energies, and dipole moments are given in order to suppliment the available experimental data. At this level of approximation, intramolecular bond distances are consistently shorter than experimental ones. However, intermolecular distances upon complex formation, and dipole moments are overestimated compared with experimental ones. HCN$(HF)_2$ trimer appears to be the most favourable among the five kinds of trimer complex, and also more stable than $(HCN)_2HF$. The typical features of the non-additivity of intermolecular interaction are relatively strong in the HCN$(HF)_2$ trimer.

• Proceedings of the Korea Concrete Institute Conference
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• 2008.04a
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• pp.473-476
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• 2008

The use of the recycled fine aggregate to the material of structural concrete is not easy currently because there are some problems, such as the difficulty of quality control and the badness of chemical and physical property other than river sand, crushed fine aggregate. To use of recycled fine aggregate, many researches on the recycling of recycled fine aggregate have been studying until today. However, the result of the research is little except for some results. Therefore, the purpose of this study is to confirm the possibility of use of recycled fine aggregate for raw material of plaster mortar. In this study, various tests were performed such as flow, air content, unit weight, bond strength, and compressive strength test to evaluate the effect according to the substitution of recycled concrete aggregate. The results of strength test showed that the concrete strength improved with the increase of replacement ratio of recycled fine aggregate. In the other side, flow and air content are decreased according to replacement ratio of recycled fine aggregate. The result of this study could be used as the basic data for the recycling of recycled fine aggregate.

• Proceedings of the Korean Institute Of Construction Engineering and Management
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• 2007.11a
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• pp.446-449
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• 2007

For the restoration of construction industry, the government have offered the policy since the end of 1990. It has offered to develop the world-class technology and establish the effective production structure. In the government policy, the delivery and contracting method has improved so that construction industry could be recognized. Foreign countries have conducted the R&D and application of Innovative Contracting for improvement of facilities, reduction of LCC and innovation of contractor. Among the Innovative Contracting, 'Performance Warranty Contracting' is defined that A guarantee of the integrity of a product and of the makers responsibility for the replacement or repair of deficiencies. Performance Warranty Contracting is used for technology developments of contractor, improvement of quality, reduction of LCC, prevention of early deficiencies and reduction of owner's inspection works. This paper analyzes concept and effects of Performance Warranty Contracting and presents considerations according to the introduction.

• Proceedings of the Korean Institute of Interior Design Conference
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• 2008.05a
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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.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.18 no.2
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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.