• Proceedings of the Materials Research Society of Korea Conference
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• 1994.11a
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• pp.1-1
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• 1994

;The electronic state calculations for various types of ceramic materials have beell performed by the use of $DV-X\;{\alpha}$ cluster method. The molecular orbital levels and wave functions for model clusters have been computed to study the electronic properties ami chemical bonding of the ceramics. For ${\beta}-sialon(Si_{6-z}Al_zO_zN_{8-z})$ which is a high temperature structural material based on ${\beta}-Si_3N_4$, we have made model cluster calculations to estimate the strength of chemical bonding between atoms by the Mulliken population analysis. It is found that the covalent bonding between Si and N atoms is very strong in pure ${\beta}-Si_3N_4$, but the covalency around solute atom is considerably weakened when Si atom is substituted by AI. This tendency is enhanced by an additional substitution of oxygen atom for N. The result calculated can well explain the experimental data of changes in mechanical properties such as the reductions of Young's modulus and Vickers hardness with increment of z-value in ${\beta}-sialon$. Various model clusters for transition metal oxides which show many interesting physical and chemical properties have also been calculated. High-valent perovskite-type iron oxides EMFe0_3E(M=Ca and Sr) possess very interesting magnetic and chemical properties. In these oxides, iron exists as $Fe^{4+}$ state, but the experimental measurement of Mossba~er effect suggests that disproportionation $2Fe^{4+}=Fe^{3+}+Fe^{5+}$ takes place for $CaFe0_3$ at low temperatures. The model cluster calculations for these compounds indicated the existence of considerably strong covalent bonding of Fe-O. The calculations of hyperfine interaction at iron neucleus show very good agreement with the experimental Mossbauer measurements. The result calculated also implies that the disproportionation reaction is strongly possible by assuming the quenching of breathing phonon mode at low temperatures.tures.

• Applied Chemistry for Engineering
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• v.10 no.5
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• pp.743-747
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• 1999

The component polymer was modified to enable the formation of intermolecular hydrogen bonding in the immiscibile polystyrene(PS)/polymethacrylate(PMA) blends. The mole percentages of hydroxystyrene of the poly(styrene-co-4-hydroxystyrene) copolymer(modified polystyrene, MPS) were controlled to 7%, 10% and 18%, respectively. MPS was used with PMA to study the variation of the miscibility in blends. PMA which had such different length of side chain as methyl, butyl, hexyl and ethylhexyl, respectively, was selected to study the effect of side chain length on the formation of intermolecular hydrogen bonding. As the hydroxyl content of MPS increased, the formation of intermolecular hydrogen bonding increased. The length of side chain of PMA had enormous effect on the miscibility of blend as confirmed from the result of cloud point measurement. As the length of side chain increased, the formation and the strength of intermolecular hydrogen bonding decreased severely due to the steric effect and the increased chain mobility.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.7
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

• Journal of the Korean Chemical Society
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• v.18 no.2
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• pp.97-109
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• 1974

The crystal and molecular structure of sulfaguanidine monohydrate, $C_7H_{10}N_4O_2S{\cdot}H_2O$, was determined from visually estimated intensity data from Weissenberg photographs. The crystal data are monoclinic, space group $P2_1$/c with four molecules in a unit cell of dimensions, ${\alpha}=7.57{\pm}0.03,\;b=5.44{\pm}0.02,\;c=24.76{\pm}0.06{\AA},\;{\beta}=91.0{\pm}0.2^{\circ}$. The structure has been solved by an interpretation of a Patterson map and with a help of a direct procedure on a projection. The parameters were refined isotropically by block-diagonal least-squares methods using 1542 observed independent reflections to give R = 0.14. By hydrogen bonding a guanidyl nitrogen of a sulfaguanidine molecule is linked to the sulfonyl oxygens of the other molecules indirectly through two different water molecules. The role of water molecule is both a donor and an acceptor in hydrogen-bonding formation and these hydrogen bonds are tetrahedrally oriented. The hydrogen-bonding networks form infinite molecular layers parallel to (001) plane.

• Current Photovoltaic Research
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• v.3 no.2
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• pp.61-64
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• 2015

In solar industry, numerous researchers reported about cold spray method among various electrode formation technic, but there are no known a bonding mechanism of metal powder. In this study, a cross-section of copper electrode formed by cold spray method was observed and heterogeneous phase between silicon substrate and copper electrode was analyzed using morphology observation technic. SEM and TEM analysis were performed to analyze a crystallinity and distribution shape of heterogeneous copper phase. Molecular dynamics simulation was performed to calculate glass transition temperature of copper metal. In the result, amorphous copper phase was observed near interface between silicon substrate and metal electrode. The results of the molecular dynamics simulation show that an amorphous copper phase could be formed at a temperature below the melting point of copper because cold spraying resulted in a lower glass transition temperature.

• Bulletin of the Korean Chemical Society
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• v.35 no.11
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• pp.3169-3174
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• 2014

Numerous studies have examined the role of flavonoids in modulating inflammatory responses in vitro. In this study, we found a novel flavonoid, 3,6,3'-trihydroxyflavone (1), with anti-inflammatory effects. Anti-inflammatory activity and mechanism of action were examined in mouse macrophages stimulated with lipopolysaccharide (LPS). Our results showed that the anti-inflammatory effects of 1 are mediated via p38 mitogen-activated protein kinase (p38 MAPK), Jun-N terminal kinase (JNK), and the extracellular-signal-regulated kinase (ERK) pathway in lipopolysaccharide (LPS)-stimulated RAW264.7 cells. Binding studies revealed that 1 had a high binding affinity to JNK1 ($1.568{\times}10^8M^{-1}$) and that the 3- and 6-hydroxyl groups of the C-ring and A-ring of 1 participated in hydrogen bonding interactions with the side chains of Asn114 and Lys55, respectively. The oxygen at the 3' position of the B-ring formed a hydrogen bond with side chain of Met111. Therefore, 1 could be a potential inhibitor of JNKs, with potent anti-inflammatory activity.

• BMB Reports
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• v.33 no.3
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• pp.268-275
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• 2000

In contrast to the pyrimidine (6-4)pyrimidone photoproduct [(6-4) adduct], its Dewar valence isomer (Dewar product) is low mutagenic and produces a broad range of mutations with a 42 % replicating error frequency. In order to determine the origin of the mutagenic property of the Dewar product, we used experimental NMR restraints and molecular dynamics to determine the solution structure of a Dewar·lesion DNA decamer duplex, which contains a mismatched base pair between the 3'-T residue and an opposed G residue. The 3'-T of the Dewar lesion forms stable hydrogen bonds with the opposite G residue. The helical bending and unwinding angles of the DW/GA duplex, however, are much higher than those of the DW/AA duplex. The stable hydrogen bonding of the G 15 residue does not increase the thermal stability of the overall helix. It also does not restore the distorted backbone conformation of the DNA helix that is caused by the forming of a Dewar lesion. These structural features implicate that no thermal stability, or conformational benefits of G over A opposite the 3'-T of the Dewar lesion, facilitate the preferential incorporation of an A. This is in accordance with the A rule during translesion replication and leads to the low frequent $3'-T{\rightarrow}C$ mutation at this site.

• Bulletin of the Korean Chemical Society
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• v.29 no.3
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• pp.590-594
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• 2008

The inclusion complexes of cyclodextrins (CDs) with flavones in aqueous solution were investigated by phase solubility measurements. The effect of b -cyclodextrin (b -CD), heptakis (2,6-di-O-methyl) b -cyclodextrin (DM-b -CD) and 2-hydroxypropyl-b -cyclodextrin (HP-b -CD) on the aqueous solubility of three flavones, namely, chrysin, apigenin and luteolin was investigated, respectively. Solubility enhancements of all flavones obtained with three CDs followed the rank order: HP-b -CD > DM-b -CD > b -CD, and besides, CDs show higher stability constant on luteolin than that on others flavones. 1H-nuclear magnetic resonance (NMR) spectroscopy and molecular modeling was used to help establish the model of interaction of the CDs with luteolin. NMR spectroscopic analysis suggested that A-C ring, and part of the B ring of luteolin display favorable interaction with the CDs, which was also confirmed by docking studies based on the molecular simulation. The observed augmentation of solubility of luteolin by three CDs was explained by the difference of electrostatic interaction of each complex, especially hydrogen bonding.

• Bulletin of the Korean Chemical Society
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• v.13 no.3
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• pp.306-311
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• 1992

The stable structures of pure ethylene and mixed ethylene-ammonia cluster ions are studied using an electron impact ionization time-of-flight mass spectrometer. Investigations on the relative cluster ion distributions of $(C_2H_4)_n(NH_3)_m^+$ under various experimental conditions suggest that $(C_2H_4)_2(NH_3)_3^+$ and $(C_2H_4)_3(NH_3)_2^+$ ions have the enhanced structural stabilities, which give insight into the feasible structure of solvated ions. For the stable configurations of these ionic species, we report an experimental evidence that both $(C_2H4)_2^+(C_2H_4)_3^+$ clusters as the central cations provide three and two hydrogen-bonding sites, respectively, for the surrounding $NH_3$ molecules. This interpretation is based on the structural stability for ethylene clusters and the intracluster ion-molecular rearrangement of the complex ion under the presence of ammonia solvent molecules.

• Molecules and Cells
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• v.27 no.6
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• pp.651-656
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• 2009

The formation of ${\beta}$-amyloid peptide ($A{\beta}$) is initiated from cleavage of amyloid precursor protein (APP) by a family of protease, ${\alpha}$-, ${\beta}$-, and ${\gamma}$-secretase. Sub W, a substrate peptide, consists of 10 amino acids, which are adjacent to the ${\beta}$-cleavage site of wild-type APP, and Sub M is Swedish mutant with double mutations on the left side of the ${\beta}$-cleavage site of APP. Sub W is a normal product of the metabolism of APP in the secretary pathway. Sub M is known to increase the efficiency of ${\beta}$-secretase activity, resulting in a more specific binding model compared to Sub W. Three-dimensional structures of Sub W and Sub M were studied by CD and NMR spectroscopy in water solution. On the basis of these structures, interaction models of ${\beta}$-secretase and substrate peptides were determined by molecular dynamics simulation. Four hydrogen bonds and one water-mediated interaction were formed in the docking models. In particular, the hydrogen bonding network of Sub M-BACE formed spread over the broad region of the active site of ${\beta}$-secretase (P5-P3'), and the side chain of P2- Asn formed a hydrogen bond specifically with the side chain of Arg235. These are more favorable to the cleavage of Sub M by ${\beta}$-secretase than Sub W. The two substrate peptides showed different tendency to bind to ${\beta}$-secretase and this information may useful for drug development to treat and prevent Alzheimer's disease.