• Bulletin of the Korean Chemical Society
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• v.35 no.12
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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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• v.24 no.5
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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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• v.26 no.2
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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.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2010.03a
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• pp.18-20
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• 2010

The mechanism for suppression of Ag agglomeration in Ag-Mg alloy ohmic contact to p-GaN is investigated. The Ag-Mg alloy ohmic contact shows low contact resistivity of $6.3\;{\times}\;10^{-5}\;{\Omega}cm^2$, high reflectance of 85.5% at 460 nm wavelength after annealing at $400^{\circ}C$ and better thermal stability than Ag contact The formation of Ga vacancies increase the net hole concentration, lowering the contact resistivity. Moreover, the oxidation of Mg atoms in Ag film increase the work function of Ag-Mg alloy contact and prevents Ag oxidation. The inhibition of oxygen diffusion by Mg oxide suppresses the Ag agglomeration, leading to enhance light reflectance and thermal stability.

• Proceedings of the Korea Concrete Institute Conference
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• 2008.04a
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• pp.177-180
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• 2008

SHCC shows the high energy tolerance capacity due to the interfacial bonding of the fibers to the cement matrix. For effective material design and application of SHCC, it is needed to investigate the damage process and micro-fracture mechanism of cement matrix reinforced with different types of fibers. The objective of this paper is to investigate the direct tensile response of cement composites reinforced with single and hybrid fibers using acoustic emission(AE) technique. In this study, the correlations between AE signal and result of the direct tensile response of SHCC. For these purposes, three kinds of fibers were used: PET1.5%, PET1.0+PE0.5%, PET1.0%+PVA0.5%. The result of the direct tensile response of SHCC, for the same volume fraction of fibers, ultimate strength of PET-PE specimen was 2.7 times higher than specimens with PET fibers. And from AE signal value, AE event numbers and cumulative energy were different according to kind of fiber because of the different material properties of reinforced fiber.

• Bulletin of the Korean Chemical Society
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• v.30 no.1
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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.

• Journal of the Microelectronics and Packaging Society
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• v.17 no.1
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• pp.41-46
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• 2010

The interfacial adhesion strengths between screen-printed Ag film and epoxy resin-coated polyimide were evaluated by $180^{\circ}$ peel test method. Measured peel strength value was initially around $164.0{\pm}24.4J/m^2$, while the heat treatment during 24h at $120^{\circ}C$ increase peel strength up to $220.8{\pm}19.2J/m^2$. $85^{\circ}C/85%$ RH temperature/humidity treatment decrease peel strength to $84.1{\pm}50.8J/m^2$, which seems to be attributed to hydrolysis bonding reaction mechanism between metal and adhesive epoxy resin coating layer.

• Genomics & Informatics
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• v.13 no.2
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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.

• Korean Journal of Metals and Materials
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• v.50 no.10
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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.

• Korean Journal of Materials Research
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• v.29 no.4
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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.