• Rapid Communication in Photoscience
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• v.4 no.2
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• pp.41-44
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• 2015

Biomolecular photo-damaging activity of a water-soluble cationic porphyrin was examined using human serum albumin (HSA), a water-soluble protein as a target biomolecule model by a fluorometry. Dichlorophosphorus(V) tetraphenylporphyrin ($Cl_2P(V)TPP$), was synthesized and used as a photosensitizer. This porphyrin could bind to HSA and cause the photosensitized oxidation of HSA through the singlet oxygen generation and the oxidative photo-induced electron transfer (ET). Near infrared emission spectroscopy demonstrated the photosensitized singlet oxygen generation by this porphyrin. Decrement of the fluorescence lifetime of $Cl_2P(V)TPP$ by HSA supported the ET mechanism. Furthermore, the estimated Gibb's energy indicated that the ET mechanism is possible in the terms of energy. Because oxygen concentration in cancer cell is relatively low, ET mechanism is considered to be advantageous for photosensitizer of photodynamic therapy.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2004.04b
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• pp.42-45
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• 2004

High quality CdTe single crystal for the solar cell fabrication was grown by vertical Bridgman method. The etch pits patterns of {111}surfaces of CdTe etched by Nakagawa solution was observed the {111} A composed of Cd atoms with typical triangle etch pits of pyramid mode. From the photoluminescence measurement on {111}A, we observed free exciton($E_x$) existing only higy quality crystal and neytral acceptor bound exciton($A^0$,X) having very strong peak intensity. Then, the full width at half maximum and binding energy of neutral acceptor bound exciton were 7 meV and 5.9 meV, respectively. By Haynes rule, an actibation energy of impurity was 59 meV. Therefore, the origins on impurity level acting as a neutral acceptor were associated Ag or Cu elements.

• Genomics & Informatics
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• v.5 no.1
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• pp.24-29
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• 2007

Computational virtual screening has become an essential platform of drug discovery for the efficient identification of active candidates. Moleculardocking, a key technology of receptor-centric virtual screening, is commonly used to predict the binding affinities of chemical compounds on target receptors. Despite the advancement and extensive application of these methods, substantial improvement is still required to increase their accuracy and time-efficiency. Here, we evaluate several advanced structure-based virtual screening approaches for elucidating the rank-order activity of chemical libraries, and the quantitative structureactivity relationship (QSAR). Our results show that the ensemble-average free energy estimation, including implicit solvation energy terms, significantly improves the hit enrichment of the virtual screening. We also demonstrate that the assignment of quantum mechanical-polarized (QM-polarized) partial charges to docked ligands contributes to the reproduction of the crystal pose of ligands in the docking and scoring procedure.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.425-429
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• 2014

Half-metallic nanostructure is highly applicable in the field of Spintronics and electronic device technology. We examine the electronic properties of a ferrocene-based nanowire as a possible candidate for a half-metallic nanostructure using VASP and SIESTA. Ferrocene-based nanowire shows high stability in both binding energy simulation and molecular dynamics (MD) simulation. The density of states (DOS) and the projected DOS of the ferrocene-based nanowire indicate that one-dimensional clustering of ferrocene molecules can be explained because of p-d orbital hybridization between iron and carbon. Half-metallic property and energy dispersion at the Fermi level due to one-dimensional structure is also observed from the DOS results.

• Bulletin of the Korean Chemical Society
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• v.24 no.12
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• pp.1757-1762
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• 2003

The interrelation between retention factors of several L-amino acids and their physico-chemical and structural properties can be determined in chromatographic research. In this paper we describe a predictor for retention factors with various properties of the L-amino acids. Eighteen L-amino acids are included in this study, and retention factors are measured experimentally by RP-HPLC. Binding energy ($E_b$), hydrophobicity (log P), molecular refractivity (MR), polarizability (${\alpha}$), total energy ($E_t$), water solubility (log S), connectivity index (${\chi}$) of different orders and Wiener index (w) are theoretically calculated. Relationships between these properties and retention factors are established, and their predictive and interpretive ability are evaluated. The equation of the relationship between retention factors and various descriptors of L-amino acids is suggested as linear and multiple linear form, and the correlation coefficients estimated are relatively higher than 0.90.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2006.06a
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• pp.159-160
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• 2006

$AgGaSe_2$ single crystal thin films grown by using hot wall epitaxy (HWE) system. The single crystal thin films were investigated by photoluminescence and double crystal X-ray diffraction(DCXD) measurement. From the photoluminescence measurement of $AgGaSe_2$ single crystal thin film, we observed free excition ($E_x$) observable only in high quality crystal and neutral bound exciton ($D^{\circ}$,X) having very strong peak intensity. And, the full width at hall maximum and binding energy of neutral donor bound excition were 8 meV and 14.1 meV, respectively. By Haynes rule, an activation energy of impurity was 141 meV.

• Bulletin of the Korean Chemical Society
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• v.1 no.3
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• pp.83-87
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• 1980

The Murrell-Fueno type of the intermolecular perturbation approach was applied to the acid-catalyzed hydrolysis of diformamide. The results show that: (1) the attack of a water molecule on the protonated carbonyl carbon is favored over that on the unprotonated carbonyl carbon; (2) the ${\sigma}$-approach model of water is preferred to the ${\pi}$-approach model; (3) the major contributing term to the total energy is the Coulomb energy, $E_q$, especially in the ${\sigma}$-approach, while the contribution of $E_{ct}$ (and $E_k$) increases moderately in the ${\pi}$-approach; (4) the reaction is a charge-controlled one, a hard-hard type in the language of the HSAB principle.

• Bulletin of the Korean Chemical Society
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• v.15 no.7
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• pp.549-553
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• 1994

The 2-(dimethylaminomethyl)thiophene (dmamt) complexes with copper(II) chloride and bromide were prepared and characterized by optical, EPR, XPS spectroscopies and magnetic susceptibility measurements. The low-energy absorption band above 850 nm and the relatively small EPR hyperfine coupling constant ($A_{//}{\simeq}$125 G) indicate the pseudotetrahedral site symmetry around copper(II) ion both in Cu(dmamt)$Cl_2$ and Cu(dmamt)$Br_2$ complexes. The higher satellite to main peak intensity of Cu $2P_{3/2}$ core electron binding energy in XPS spectra also supports the pseudotetrahedral geometry around the copper(II) ions having $CuNSX_2$ chromophores. The distortion from square-planar to pseudotetrahedral symmetry is likely to arise from the steric hindrance of the bulky dmamt ligand in the complex. Magnetic susceptibility study shows that these compounds follow Curie-Weiss law in the temperature range of 77-300 K with positive Weiss constant exhibiting the ferromagnetic interaction between copper(II) ions in solid state.

• Journal of Applied Biological Chemistry
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• v.59 no.1
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• pp.49-56
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• 2016

The current study investigated the anti-obesity effect of Cissus quadrangularsis extracts (CQR-300) and its molecular action mechanism on obese mice induced high-fat diet (HFD). To induce the obesity, mice were fed a HFD for 6 weeks and then fed HFD only or HFD with CQR-300 at 50 and 200 mg/kg. Then, body weight gain and white adipose tissue weights were measured. We investigated the reduction in body fat and the regulation of fatty acid synthesis was measured by dual energy X-ray absorptiometry and real-time PCR with Western blot, respectively. In vitro study, CQR-300 inhibited pancreatic lipase activity. The CQR-300 treatment was significantly decreased the body weight gain and adipocytes size as well as white adipose tissues weights in HFD-induced obese mice. Furthermore, CQR-300 reduced the body fat and fat mass with regulating of adipose tissue hormones as leptin. Treatment with 50 mg/kg CQR-300 showed effectively lower expression levels of adipogenesis/lipogenesis related genes and proteins such as CCAAT/enhancer binding protein ${\alpha}$ ($C/EBP{\alpha}$), peroxisome proliferator-activated receptor ${\gamma}$ ($PPAR{\gamma}$), Sterol regulatory element binding protein-1c (SREBP-1c), and fatty acid synthase (FAS) in white adipose tissue (WAT) as compared with the HFD fed only mice. These results suggest that the CQR-300 has an anti-obesity effect via inhibition of lipase activity, decrease the body fat mass by regulating the adipogenesis and lipogenesis related genes and proteins in epididymal adipose tissue with evaluate body fat reduce in the HFD-induced obese mice.

• Journal of the Korean Vacuum Society
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• v.11 no.1
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• pp.22-27
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• 2002

We investigated the crystal structure, resistivity, and chemical states change of the tungsten nitride $(WN_x)$ films prepared by reactive sputtering method with various $N_2$ flow ratios. Crystal structures of $WN_x$ films deposited at the $N_2$ flow ratios of 20%, 40%, and 60% were bcc $\beta$-W, amorphous, and fcc $W_2$N, respectively. Surface roughness of $WN_x$ film was smallest when the $WN_x$ film is amorphous. After the air exposure of $WN_x$ films, $WO_3$ layer was formed at the surface of all samples. Both the nitrogen content of $WN_x$ film and the binding energy of W $4f_{7/2}$ peaks increased with increasing $N_2$ flow ratio. However, after $Ar^+$ ion etching, the shift of W $4f_{7/2}$ peaks was not observed with $N_2$ flow ratio due to the amorphization of the $WN_x$ film surface. The resistivity of $WN_x$ films increased with increasing $N_2$ flow ratio.