• Bulletin of the Korean Chemical Society
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• 제35권12호
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• pp.3495-3501
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• 2014

A novel crystal, the mono-protonated metformin acetate (1), was obtained and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. It was found that one of the imino group in the metformin cation was protonated along with the proton transfer from the secondary amino group to the other imino group. Its crystal structure was then compared with the previously reported diprotonated metformin oxalate (2). The difference between them is that the mono-protonated metformin cations can be linked by hydrogen bonding to form dimers while the diprotonated metformin cations cannot. Both of them are stabilized by intermolecular hydrogen bonds to assemble a 3-D supermolecular structure. The four potential tautomer of the mono-protonated metformin cation (tautomers 1a, 1b, 1c and 1d) were optimized and their single point energies were calculated by Density Functional Theory (DFT) B3LYP method based on the Polarized Continuum Model (PCM) in water, which shows that the most likely existed tautomer in human cells is the same in the crystal structure. Based on the optimized structure, their Wiberg bond orders, Natural Population Analysis (NPA) atomic charges, molecular electrostatic potential (MEP) maps were calculated to analyze their electronic structures, which were then compared with the corresponding values of the diprotonated metformin cation (cation 2) and the neutral metformin (compound 3). Finally, the possible tautomeric mechanism of the mono-protonated metformin cation was discussed based on the observed phenomena.

• Archives of Pharmacal Research
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• 제24권5호
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• pp.455-465
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• 2001

The highly potent cytotoxic DNA-DNA cross-linker consists of two cyclopropa[c]pyrrolo[3,4-3]indol-4(5H)-ones insoles [(+)-CPI-I] joined by a bisamido pyrrole (abbreviated to "Pyrrole"). The Pyrrole is a synthetic analog of Bizelesin, which is currently in phase II clinical trials due to its excellent in vivo antitumor activity. The Pyrrole has 10 times more potent cytotoxicity than Bizelesin and mostly form DNA-DNA interstrand cross-links through the N3 of adenines spaced 7 bp apart. The Pyrrole requires a centrally positioned GC base pair for high cross-linking reactivity (i.e., $5^1$-T$AT_2$A*-$3^1$), while Bizelesin prefers purely AT-rich sequences (i.e., $5^1$-T$AT_4$A*-$3^1$, where /(equation omitted) represents the cross-strand adenine alkylation and A* represents an adenine alkylation) (Park et al., 1996). In this study, the high-field $^1$H-NMR and rMD studies are conducted on the 1 1-mer DNA duplex adduct of the Pyrrole where the 5′(equation omitted)TAGTTA*-3′sequence is cross-linked by the drug. A severe structural perturbation is observed in the intervening sequences of cross-linking site, while a normal B-DNA structure is maintained in the region next to the drug-modified adenines. Based upon these observations, we propose that the interplay between the bisamido pyrrole unit of the drug and central C/C base pair (hydrogen-bonding interactions) is involved in the process of cross-linking reaction, and sequence specificity is the outcome of those interactions. This study suggests a mechanism for the sequence specific cross-linking reaction of the Pyrrole, and provides a further insight to develop new DNA sequence selective and distortive cross-linking agents.

• Wind and Structures
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• 제26권2호
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• pp.75-87
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• 2018

A large number of low-rise buildings experienced serious roof covering failures under strong wind while few suffered structural damage. Clay and concrete tiles are two main kinds of roof covering. For the tile roof system, few researches were carried out based on Finite Element (FE) analysis due to the difficulty in the simulation of the interface between the tiles and the roof sheathing (the bonding materials, foam or mortar). In this paper, the FE analysis of a single clay or concrete tile with foam-set or mortar-set were built with the interface simulated by the equivalent nonlinear springs based on the mechanical uplift and displacement tests, and they were expanded into the whole roof. A detailed wind tunnel test was carried out at Tongji University to acquire the wind loads on these two kinds of roof tiles, and then the test data were fed into the FE analysis. For the purpose of validation and calibration, the results of FE analysis were compared with the full-scale performance ofthe tile roofs under simulated strong wind impact through one-of-a-kind Wall of Wind (WoW) apparatus at Florida International University. The results are consistent with the WoW test that the roof of concrete tiles with mortar-set provided the highest resistance, and the material defects or improper construction practices are the key factors to induce the roof tiles' failure. Meanwhile, the staggered setting of concrete tiles would help develop an interlocking mechanism between the tiles and increase their resistance.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2010년도 춘계학술회의 초록집
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• pp.18-20
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• 2010

수조구조의 InGaN LED 소자에 적용이 가능하며 높은 열적안정성을 갖는 저저항 고반사율 p형 오믹 전극을 개발하였다. Ag에 Mg을 첨가하여 p형 전극을 이용하여 $400^{\circ}C$, 공기중에서 1분간 열처리 후 $2.2\;{\times}\;10^{-5}\;{\Omega}cm^2$의 낮은 접촉 저항을 얻을 수 있었고, 460 nm 파장에서 82.6%의 높은 반사율을 획득할 수 있었다. 이는 Mg가 첨가됨에 따라 Ag가 고온에서 집괴되는 원인인 산소-공공 결합을 줄여줌으로써 높은 열적 안정성을 얻게 되었다. Ag를 열처리 할 경우, 외부에 존재하는 산소가 공공 자리에 들어간 후, 산소와 공공의 강한 인력에 의해 산소가 침입형 자리에 들어가서면서 두개의 공공과 강하게 bonding을 갖는 diffusion center가 많이 존재하게 된다. 하지만 Mg가 첨가되었을 경우, Oxygen affinity가 강한 Mg에 산소가 먼저 결합을 이루면서 산소-공공결합을 줄여주게 되어 높은 온도에서도 diffusion이 이루어지지 않고 높은 열적 안정성을 갖게 된다.

• 한국콘크리트학회:학술대회논문집
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• 한국콘크리트학회 2008년도 춘계 학술발표회 제20권1호
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• pp.177-180
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• 2008

SHCC는 섬유와 시멘트 메트릭스 계면의 부착작용으로 인해 높은 에너지 흡수능력을 보여준다. 서로 다른 종류의 섬유로 보강된 SHCC는 혼입되는 섬유자체가 가지는 재료적 특성에 의해 서로 다른 특성을 나타내기 때문에 시멘트 메트릭스와 혼입되는 섬유의 상호작용에 의한 손상진전에 따른 미세적 파괴 메카니즘에 대한 평가가 필요할 것으로 판단된다. 이에 본 연구에서는 AE기법을 사용하여 단독섬유와 하이브리드 섬유를 혼입한 시멘트 복합체의 직접인장특성을 평가하고자 하였다. 이러한 목적으로 본 실험에서는 PET2.0%, PET1.5%+PE0.5%, PET1.5%+PVA0.5%의 세 종류의 단독섬유 및 하이브리드 섬유를 혼입하여 실험을 실시하였으며, 실험에서 나타난 AE신호와 직접인장실험결과를 상호비교 분석하였다. 직접인장실험결과, 같은 혼입율에서 PET만을 단독혼입한 시험체에 비해 PET-PE시험체에서 최대 강도에서 약 2.7배 높게 나타났으며. 손상진전에 따른 AE신호결과, 혼입되는 섬유의 재료적 특성에 따라 AE이벤트수와 누적에너지에서 상이한 특성을 나타내었다.

• Bulletin of the Korean Chemical Society
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• 제30권1호
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• pp.214-218
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• 2009

Second-order rate constants ($k_N$) have been measured for nucleophilic substitution reactions of S-4-nitrophenyl thiobenzoate with a series of alicyclic secondary amines in $H_2O$ containing 20 mol % DMSO at 25.0 ${\pm}$ 0.1 ${^{\circ}C}$. The Br$\phi$nsted-type plot exhibits a downward curvature, i.e., $\beta_{nuc}$ decreases from 0.94 to 0.34 as the amine basicity increases. The reactions in the aqueous DMSO have also been suggested to proceed through a zwitterionic tetrahedral intermediate (T${\pm}$) with change in the RDS on the basis of the curved Br$\phi$nsted-type plot. The reactions in the aqueous DMSO exhibit larger $k_N$ values than those in the aqueous EtOH. The macroscopic rate constants ($k_N$) for the reactions in the two solvent systems have been dissected into the microscopic rate constants ($k_1\;and\;k_2/k_{-1}$ ratio) to investigate effect of medium on reactivity in the microscopic level. It has been found that the $k_2/k_{-1}$ ratios are similar for the reactions in the two solvent systems, while $k_1$ values are larger for the reactions in 20 mol % DMSO than for those in 44 wt % EtOH, indicating that the larger $k_1$ is mainly responsible for the larger $k_N$. It has been suggested that the transition state is more stabilized in 20 mol % DMSO through mutual polarizability interaction than in 44 wt % EtOH through H-bonding interaction.

• 마이크로전자및패키징학회지
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• 제17권1호
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• pp.41-46
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• 2010

스크린 프린팅된 Ag 박막과 에폭시 수지로 코팅된 폴리이미드 사이의 계면접착력을 $180^{\circ}$ 필 테스트를 통해 정량적으로 구하였다. 스크린 프린팅된 Ag 박막과 에폭시 수지 코팅된 폴리이미드 사이 필 강도는 $164.0{\pm}24.4J/m^2$이었다. 오븐에서 $120^{\circ}C$ 조건에서 24시간 동안 열처리 한 Ag/폴리이미드의 필 강도는 $220.8{\pm}19.2J/m^2$로 증가하였고, $85^{\circ}C/85%$ 상대습도 조건에서 120시간 동안 유지한 Ag/폴리이미드의 필 강도는 $84.1{\pm}50.8J/m^2$로 감소하였다. 전계방출형 주사전자현미경과 XPS를 통해 박리된 시편 표면을 분석한 결과, 열처리 및 고온/다습조건처리 시 스크린 프린팅 Ag 박막과 에폭시 수지 코팅층 사이의 계면접착력은 에폭시 수지와 수분 사이의 가수분해 결합 반응으로 인해 계면접착력 증가 및 감소하는 경향과 밀접한 연관성이 있는 것으로 판단된다.

• Genomics & Informatics
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• 제13권2호
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• pp.45-52
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• 2015

Acute myeloid leukemia is a well characterized blood cancer in which the unnatural growth of immature white blood cell takes place, where several genes transcription is regulated by the micro RNAs (miRNAs). Argonaute (AGO) protein is a protein family that binds to the miRNAs and mRNA complex where a strong binding affinity is crucial for its RNA silencing function. By understanding pattern recognition between the miRNAs-mRNA complex and its binding affinity with AGO protein, one can decipher the regulation of a particular gene and develop suitable siRNA for the same in disease condition. In the current work, HOXA9 gene has been selected from literature, whose deregulation is well-established in acute myeloid leukemia. Four miRNAs (mir-145, mir-126, let-7a, and mir-196b) have been selected to target mRNA of HOXA9 (NCBI accession No. NM_152739.3). The binding interaction between mRNAs and mRNA of HOXA9 gene was studied computationally. From result, it was observed mir-145 has highest affinity for HOXA9 gene. Furthermore, the interaction between miRNAs-mRNA duplex of all chosen miRNAs are docked with AGO protein (PDB ID: 3F73, chain A) to study their interaction at molecular level through an in silico approach. The residual interaction and hydrogen bonding are inspected in Discovery Studio 3.5 suites. The current investigation throws light on understanding of AGO-assisted miRNA based gene silencing mechanism in HOXA9 gene associated in acute myeloid leukemia computationally.

• 대한금속재료학회지
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• 제50권10호
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• pp.775-783
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• 2012

The effect of thermal annealing on the in-situ growth characteristics of intermetallics (IMCs) and the mechanical strength of Cu pillar/Sn-3.5Ag microbumps are systematically investigated. The $Cu_6Sn_5$ phase formed at the Cu/solder interface right after bonding and grew with increased annealing time, while the $Cu_3Sn$ phase formed at the $Cu/Cu_6Sn_5$ interface and grew with increased annealing time. IMC growth followed a linear relationship with the square root of the annealing time due to a diffusion-controlled mechanism. The shear strength measured by the die shear test monotonically increased with annealing time. It then changed the slope with further annealing, which correlated with the change in fracture modes from ductile to brittle at a critical transition time. This is ascribed not only to the increasing thickness of brittle IMCs but also to the decreasing thickness of the solder, as there exists a critical annealing time for a fracture mode transition in our thin solder-capped Cu pillar microbump structures.

• 한국재료학회지
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• 제29권4호
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• pp.258-263
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• 2019

Since the directly bonded interface between TiAl alloy and SCM440 includes lots of cracks and generated intermetallic compounds(IMCs) such as TiC, FeTi, and $Fe_2Ti$, the interfacial strength can be significantly reduced. Therefore, in this study, Cu is selected as an insert metal to improve the lower tensile strength of the joint between TiAl alloy and SCM440 during friction welding. As a result, newly formed IMCs, such as $Cu_2TiAl$, CuTiAl, and $TiCu_2$, are found at the interface between TiAl alloy and Cu layer and the thickness of IMCs layers is found to vary with friction time. In addition, to determine the relationship between the thickness of the IMCs and the strength of the welded interfaces, a tensile test was performed using sub-size specimens obtained from the center to the peripheral region of the friction-welded interface. The results are discussed in terms of changes in the IMCs and the underlying deformation mechanism. Finally, it is found that the friction welding process needs to be idealized because IMCs generated between TiAl alloy and Cu act to not only increase the bonding strength but also form an easy path of fracture propagation.