• YAKHAK HOEJI
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• v.36 no.6
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• pp.518-528
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• 1992

To determine the optimal conformation of sulfonylureas, the correlation between conformation and hypoglycemic activity of the two sulfonylureas of tolbutamide and chlorpropamide as hypoglycemic agent was studied using an empirical potential function (ECEPP/2) and the hydration shell model in the unhydrated and hydrated states. The conformational energy was minimized from several starting conformations with possible torsion angles in each molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecules in aqueous solution, the contribution of water-accessible volume of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of two sulfonylureas, it could be suggested that the hydration of sulfonylurea moiety is related to increase the hypoglycemic activity. From the calculation results, it was known that the conformational entropy is the major contribution to stabilize the low-free-energy conformations of two sulfonylureas in unhydrated state. Whereas, in hydrated state, the hydration free energy largely contributes to the total free energies of low-free-energy conformations of tolbutamide and conformational entropy contributes to stabilize the low-free-energy conformations of chlorpropamide. The torsion angles from phenyl ring to urea moiety of the low-free-energy conformations of the two sulfonylureas were shown the nearly regular trend. On the basis of these results, the conformation exhibiting the optimal hypoglycemic activity of sulfonylureas and the binding direction to pancreatic receptor site A could be predicted. Also, according to the side chain lengthening of urea moiety, tolbutamide showed various conformational change. Therefore, steric effect may be important factor in the interaction between sulfonylureas and the putative pancreatic receptor.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.02a
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• pp.398-398
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• 2013

The electronic properties and the local structure of tantalum oxide thin film with variation of oxygen flow rate ranging from 9.5 to 16 sccm (standard cubic centimeters per minute) have been investigated by X-ray photoelectron spectroscopy (XPS), Reflection Electron Energy Loss Spectroscopy (REELS), and X-ray absorption spectroscopy (XAS). The XPS results show that the Ta4f spectrum for all films consist of the strong spin-orbit doublet $Ta4f_{7/2}$ and $Ta4f_{5/2}$ with splitting of 1.9 eV. The oxygen flow rate of the film results in the appearance of new features in the Ta4f at binding energies of 23.2 eV, 24.4 eV, 25.8, and 27.3 eV, these peaks attribute to $Ta^{1+}$, $Ta^{2+}$, $Ta^{4+}$/$Ta^{2+}$, and $Ta^{5+}$, respectively. Thus, the presence of non-stoichiometric state from tantalum oxide ($TaO_x$) thin films could be generated by the oxygen vacancies. The REELS spectra suggest the decrease of band gap for tantalum oxide thin films with increasing the oxygen flow rate. The absorption coefficient ${\mu}$ and its fine structure were extracted from the fluorescence mode of extended X-ray absorption fine structure (EXAFS) spectra. In addition, bond distances (r), coordination numbers (N) and Debye-Waller factors (${\sigma}^2$) each film were determined by a detailed of EXAFS data analysis. EXAFS spectrapresent both the increase of coordination number of the first Ta-O shell and a considerable reduction of the Ta-O bond distance with the increase of oxygen flow rate.

• Microbiology and Biotechnology Letters
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• v.45 no.3
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• pp.209-217
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• 2017

In the enduring investigation of the bioactive microbes, Pseudomonas aeruginosa strain (referred to as CGK-KS-1 (ICTB-315)), isolated from Chumathang hot spring, Ladakh, and India, was identified to possess a major bioactive fraction with antimicrobial and anti-biofilm properties. This bioactive metabolite was purified through bioactivity-guided fractionation. The chemical structure of this major compound was elucidated as phenazine-1-carboxamide (PCN) based on $^1H$ and $^{13}C$ NMR, FT-IR, EI-HR-MS and 2D NMR spectroscopic techniques. In the current study, PCN exhibited antimicrobial activity with MIC values ranging between $1.9-3.9{\mu}g/ml$ against various test human pathogens and Xanthomonas spp. PCN showed the anti-biofilm property with the $IC_{50}$ values ranging from 17.04 to $60.7{\mu}M$ against different test pathogens. The in silico docking studies showed PCN strongly interacted with various proteins of different Xanthomonas spp. with high binding energies. We report herein for the first time the anti-biofilm property and the docking studies of PCN. The extrolite from P. aeruginosa strain CGK-KS-1 showed promising bioactivities and may be considered as a potential candidate for application in various biocontrol strategies.

• Journal of the Korean Chemical Society
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• v.59 no.1
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• pp.9-17
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• 2015

The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

• Tribology and Lubricants
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• v.30 no.5
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• pp.295-302
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• 2014

The tribological behavior of an Fe-based bulk amorphous alloy while sliding against a AISI 304 disc is investigated using a unidirectional pin-on-disc type tribometer in dry and distilled water environments. The rod-shaped bulk pins are fabricated by suction casting. The crystallinities of the bulk amorphous alloys before and after the friction tests are determined by X-ray diffraction. The friction coefficient and specific wear rate of the amorphous pin in the water environment are found to be twice and thrice as much as in the dry environment at a low applied pressure, respectively. However, at a higher pressure, the friction coefficient and specific wear rate are 0.4 and 1.02 mg/(Nm/s), respectively, in the water environment. A microstructure analysis shows that the worn surface of the alloy is characterized by delamination from the smooth friction surface, and thus delamination is the main wear mechanism during the friction test in dry sliding environment. In contrast, brittle fracture morphologies are apparent on the friction surface formed in distilled water environment. For the sample tested at a lower sliding speed, the XPS data from the oxide layer are similar to those of the pure element with weak suboxide peaks. For higher sliding speeds, all the main sharp peaks representing the core level binding energies are shifted to the oxide region.

• Journal of Electrical Engineering and Technology
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• v.10 no.3
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• pp.1162-1168
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• 2015

Accelerated thermal aging of chlorosulfonated polyethylene (CSPE) was performed for 0 days, 80.82 days, and 161.63 days at 100℃, which is equivalent to 0 y, 40 y, and 80 y of aging, respectively, at 50℃. After freshwater flooding, the volume electrical resistivity of CSPE was highest after 180 days of drying, and its insulating property recovered when dried for more than 300 days. The dielectric constant of the CSPE was not measured after seawater flooding. The dielectric constant of the accelerated thermally aged CSPE was higher after freshwater flooding than that before seawater flooding. The bright, open pores of CSPE were converted into dark, closed pores after seawater flooding, and the dark, closed pores of the accelerated thermally aged CSPE samples were partly converted into bright, open pores after freshwater flooding. The apparent density of CSPE increased slightly whereas its elongation at break (EAB) decreased until 80 y of accelerated thermal aging before seawater flooding. The peak binding energies of oxygen in the non-accelerated and accelerated thermally aged CSPE for 40 y and 80 y were shifted by more than 1.0 eV after seawater and freshwater flooding. The CH2 content in the non-accelerated and accelerated thermally aged CSPE for 40 y and 80 y after seawater flooding for 5 days was lower than that before seawater flooding whereas atoms such as Cl, O, Pb, Al, Si, Sb, and S that are related to conducting ions such as Na⁺, Cl^-, Mg²⁺, SO4 ^2-, and K⁺ were relatively increased.

• Proceedings of the Korean Society for Emotion and Sensibility Conference
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• 2000.11a
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• pp.91-97
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• 2000

The conventional model did not take momentum conservation into consideration when the electron absorbs and emits the photons. II-ray provides momentum conservations on any directions of the entering photons, and also the electrons have radial momentum conservations and fully elastic bouncing between two atoms, in the new atom model. Conventional atom model must be criticized on the following four points. (1) Natural motions between positive and negative entities are not circular motions but linear going and returning ones, for examples sexual motion, tidal motion, day and night etc. Because the radius of hydrogen atom's electron orbit is the order of 10$^{-11}$ m and the radia of the nucleons in the nucleus are the order of 10$^{-l4}$m and then the converging n-gamma rays to the nucleus have so great circular momentum, the electron can not have a circular motion. We can say without doubt that any elementary mass particle can have only linear motion because of the n-rays' hindrances, near the nucleus. (2) Potential energy generation was neglected when electron changes its orbit from outer one to inner one. The h v is the kinetic energy of the photo-electron. The total energy difference between orbits comprises kinetic and potential energies. (3) The structure of the space must be taken into consideration because the properties of the electron do not change during the transition from outer orbit to inner one even though it produces photon. (4) Total energy conservation law applies to the energy flow between mind and matter because we daily experiences a interconnection between mind and body. An understanding of the mechanisms responsible for the control of normal proliferation and differentiation of the various cell types which make up the human body will undoubtedly allow a greater insight into the abnormal growth of cells, A large body of biochemical evidence was eventually used to generate a receptor model with an external ligand binding domain linked through a single trans-membrane domain to the cytoplasmic tyrosine kinase and autophosphory-lation domains. The ligand induced conformational change in the external domain generates either a push-pull or rotational signal which is transduced from the outside to the inside of cell.l.ell.

• Proceedings of the Korean Vacuum Society Conference
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• 1998.02a
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• pp.133-133
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• 1998

In the thin film alloy formation of the transition metals ion-beam-mixing technique forms a metastable structure which cannot be found in the arc-melted metal alloys. Sppecifically it is well known that the studies about the electronic structure of ion-beam-mixed alloys pprovide the useful information in understanding the metastable structures in the metal alloy. We studied the electronic change in the ion-beam-mixed ppt-Ct alloys by XppS and XANES. These analysis tools pprovide us information about the charge transfer in the valence band of intermetallic bonding. The multi-layered films were depposited on the SiO2 substrate by the sequential electron beam evapporation at a ppressure of less than 5$\times$10-7 Torr. These compprise of 4 ppairs of ppt and Cu layers where thicknesses of each layer were varied in order to change the alloy compposition. Ion-beam-mixing pprocess was carried out with 80 keV Ae+ ions with a dose of $1.5\times$ 1016 Ar+/cm2 at room tempperature. The core and valence level energy shift in these system were investigated by x-ray pphotoelectron sppectroscoppy(XppS) pphotoelectrons were excited by monochromatized Al K ａ(1486.6 eV) The ppass energy of the hemisppherical analyzer was 23.5 eV. Core-level binding energies were calibrated with the Fermi level edge. ppt L3-edge and Cu K-edge XANES sppectra were measured with the flourescence mode detector at the 3C1 beam line of the ppLS (ppohang light source). By using the change of White line(WL) area of the each metal sites and the core level shift we can obtain the information about the electrons pparticippating in the intermetallic bonding of the ion-beam-mixed alloys.

• Proceedings of the Korean Vacuum Society Conference
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• 1998.02a
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• pp.132-132
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• 1998

Ion bombardment in the keV range is known to induce drastic chemical modifications in organic and inoranic molecular comppounds. A degrading effects in orgainc materials such as the release of ppolymer compponents and the chemistry of the iradiation pprocess have been observed. The work to be described was carried out in order to understand the irradiation effect better. The sampple(ppolyimide : Kappton ) Were irradiated by Ar+, Ne+, H+ ions and electrons (3 keV) to fluence ranging from ~1$\times$1015 to ~1$\times$1017 ions/$cm^2$ at room tempperature. The impplant was usually rastered over an area of a few $cm^2$ . These ion impplantation were carried out in an electron sppectrometer ESCA 5700 (ppHI Ltd) at a residual gas ppressure of ~5$\times$10-10 Torr. X-ray pphotoelectron sppectroscoppy(XppS) measurements were made using a monochromatized Al Kａ(1486.6 eV) excitation source. The pphotoemitted electrons were detected by hemisppherical analyser with a ppass energy of 23.5 eV. Core-level binding energies were referenced to the Fermi level. To avoid the charging effect it was used the neutralizer. We studied the irradiation effects on ppolyimide with Ar+, Ne+, He+ ions and electrons by XppS which 추 pprovide detailed information concerning the bonding-induced changes.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.953-958
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• 2010

A laser ablation-molecular beam/reflectron time-of-flight mass spectrometric technique was used to investigate the ion-molecule reactions that proceed within $Ti^+(CH_3COCH_3)_n$ heterocluster ions. The reactions of $Ti^+$ with $CH_3COCH_3$ clusters were found to be dominated exclusively by an oxidation reaction, which produced $TiO^+(CH_3COCH_3)_n$ clusters. These ions were attributed to the insertion of a $Ti^+$ ion into the C=O bond of the acetone molecule within the heteroclusters, followed by $C_3H_6$ elimination. The mass spectra also indicated the formation of minor sequences of heterocluster ions with the formulas $Ti^+(C_3H_4O)(CH_3COCH_3)_n$ and $TiO^+(OH)(CH_3COCH_3)_n$, which could be attributed to C-H bond insertion followed by $H_2$ elimination and to the sequential OH abstraction by the $TiO^+$ ion, respectively. Density functional theory calculations were carried out to model the structures and binding energies of both the association complexes and the relevant reaction products. The reaction pathways and energetics of the $TiO^+\;+\;CH_2CHCH_3$ product channel are presented.