• Bulletin of the Korean Chemical Society
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• v.31 no.5
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• pp.1361-1367
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• 2010

A series of O,O-dialkyl-1-phenoxyacetoxy-1-methylphosphonate analogues (1~22) as a new class of potent inhibitors of pyruvate dehydrogenase were synthesized and 3D-QSARs (three dimensional qantitative structure-activity relationships) models on the pre-emergency herbicidal activity against the seed of cucumber (Cucumus Sativa L.) were derived and discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indeces analysis (CoMSIA) methods. The statistical values of CoMSIA models were better predictability and fitness than those of CoMFA models. The inhibitory activities according to the optimized CoMSIA model I were dependent on the electrostatic field (41.4%), the H-bond acceptor field (26.0%), the hydrophobic field (20.8%) and the steric field (11.7%). And also, it was found that the optimized CoMSIA model I with the sensitivity to the perturbation ($d_q{^{2'}}/dr^2{_{yy'}}$ = 0.830) and the prediction ($q^2$ = 0.503) produced by a progressive scrambling analyses were not dependent on chance correlation. From the results of graphical analyses on the contour maps with the optimized CoMSIA model I, it is expected that the structural distinctions and descriptors that subscribe to herbicidal activities will be able to apply new an herbicide design.

• Bulletin of the Korean Chemical Society
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• v.31 no.6
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• pp.1469-1473
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• 2010

Influences of alrylamino (R) substituents on the herbicidal activity ($pI_{50}$) of 1-(4-chloro-2-fluoro-5-propargyloxypheny)-3-(R)-thiourea analogues (1 ~ 35) against the barnyard grass (Echinochloa crusgalli) in the pre-emergence step were discussed quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) as the three dimensional quantitative structure-activity relationship (3D-QSAR) method. The statistically most satisfactory CoMFA models for the herbicidal activity against the barnyard grass had the better predictability ($r^2{_{cv.}}$) and correlativity ($r^2{_{ncv.}}$) than those of CoMSIA models. The optimized CoMFA model 1($r^2{_{cv.}}$ = 0.531 & $r^2{_{ncv.}}$ = 0.931) with the sensitivity to the perturbation (${d_q}^{2'}{dr^2}_{yy'}$ = 1.081) and the prediction ($q^2$ = 0.475) produced by a progressive scrambling analyses were not dependent on chance correlation. And statistical qualities with the atom based fit alignment (AF) were slightly higher than those of the field fit alignment (FF). According to the optimized CoMFA model 1, the contribution ratio (%) of the steric field (76.9%) on the herbicidal activity of the Thioureas was three-fold higher than that of the electrostatic field (20.1%) and the hydrophobic field (3.0%) had the least influence. A steric favor group is on the vicinity of the nitrogen atom in alrylamino (R) substituent, and a steric disfavor group is on the outer side of alrylamino (R) substituent. Thus, as the size of alrylamino (R) substituent increases, so does the herbicidal activity of the substituent.

• Korean Journal of Materials Research
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• v.26 no.3
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• pp.149-153
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• 2016

Nanosized zeolites were prepared in an autoclave using tetraethoxysilane (TEOS), tetrapropylammonium hydroxide (TPAOH), and $H_2O$, at various hydrothermal synthesis temperatures. Using transmission electron microscopy and particle size analysis, the nanopowder particulate sizes were revealed to be 10-300 nm. X-ray diffraction analysis confirmed that the synthesized nanopowder was silicalite-1 zeolite. Using atomic layer deposition, the fabricated zeolite nanopowder particles were coated with nanoscale $TiO_2$ films. The $TiO_2$ films were prepared at $300^{\circ}C$ by using $Ti[N(CH_3)_2]_4$ and $H_2O$ as precursor and reactant gas, respectively. In the TEM analysis, the growth rate was ${\sim}0.7{\AA}/cycle$. Zeta potential and sedimentation test results indicated that, owing to the electrostatic repulsion between $TiO_2$-coated layers on the surface of the zeolite nanoparticles, the dispersibility of the coated nanoparticles was higher than that of the uncoated nanoparticles. In addition, the effect of the coated nanoparticles on the photodecomposition was studied for the irradiation time of 240 min; the concentration of methylene blue was found to decrease to 48%.

• Journal of Microbiology and Biotechnology
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• v.22 no.12
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• pp.1724-1730
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• 2012

An ${\alpha}$-L-arabinofuranosidase (TmAFase) from Thermotoga maritima MSB8 is a highly thermostable exo-acting hemicellulase that exhibits a relatively higher activity towards arabinan and arabinoxylan, compared with other glycoside hydrolase 51 family enzymes. In the present study, we carried out the enzymatic characterization and structural analysis of TmAFase. Tight domain associations found in TmAFase, such as an inter-domain disulfide bond (Cys306 and Cys476) in each monomer, a novel extended arm (amino acids 374-385) at the dimer interface, and total 12 salt bridges in the hexamer, may account for the thermostability of the enzyme. One of the xylan binding determinants (Trp96) was identified in the active site, and a region of amino acids (374-385) protrudes out forming an obvious wall at the substrate-binding groove to generate a cavity. The altered cavity shape with a strong negative electrostatic distribution is likely related to the unique substrate preference of TmAFase towards branched polymeric substrates.

• Journal of Korean Society on Water Environment
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• v.38 no.2
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• pp.82-94
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• 2022

In this study, chemically modified biochar (NSBP500, KSBP500, OSBP500) derived from starfish was utilized to improve the adsorption ability of the SBP500 (Starfish Biochar Pyrolyzed at 500℃) in a solution contaminated with heavy metals. According to the biochar modification performance evaluation batch tests, the removal rate and adsorption amount of NSBP500 increased 1.4 times for Cu, 1.5 times for Cd, and 1.2 times for Zn as compared to the control sample SBP500. In addition, the removal rate and adsorption amount of KSBP500 increased 2 times for Cu, 1.8 times for Cd, and 1.2 times for Zn. The removal rate and adsorption amount of OSBP500 increased 5.8 times for Cu. The FT-IR analysis confirmed the changes in the generation and movement of new functional groups after adsorption. SEM analysis confirmed Cu in KSBP500 was in the form of Cu(OH)₂ and resembled the structure of nanowires. The Cd in KSBP500 was densely covered in cubic form of Cd(OH)₂. Lead(Pb) was in the form of Pb₃(OH)₂(CO₃)₂ in a hexagonal atomic layer structure in NSBP500. In addition, it was observed that Zn was randomly covered with Zn₅(CO₃)₂(OH)₆ pieces which resembled plates in KSBP500. Therefore, this study confirmed that biochar removal efficiency was improved through a chemical modification treatment. Accordingly, adsorption and precipitation were found to be the complex mechanisms behind the improved removal efficiency in the biochar. This was accomplished by electrostatic interactions between the biochar and heavy metals and ion exchange with Ca²⁺.

• Journal of The Korean Institute of Defense Technology
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• v.5 no.4
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• pp.9-15
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• 2023

In this study, electric field analysis was conducted for each process as a preliminary step in the design of the electrospinning device to apply the electrospinning PVDF nanofibers to increase the filtering effect of insect screens. In the electrospinning analysis using a single nozzle, it was confirmed that there was a decrease in the electrostatic field strength as the tip's size decreased, an increase in the voltage, and no effect depending on the TCD distance. In addition, it was confirmed that the closer the distance between tips, the more electric field interference occurs, and this was found to have a more significant effect on the tip located in the center with tips on both sides. Therefore, based on these analytical results, it is believed that an increase in production speed can be expected by establishing an efficient process line by confirming the radiating area of the collector and designing the spacing between multi-nozzles through actual experiments.

• Korean Journal of Soil Science and Fertilizer
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• v.32 no.4
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• pp.429-439
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• 1999

Potentiometric titration data were collected for some humic acids purified from Korean upland and paddy soils over a range of pH (3.0 - 11.0) with $NaNO_3$ background electrolyte concentrations (0.01, 0.10, 0.50 and 1.00 M). The data were applied to model A and V which included both intrinsic heterogeneity of humic materials and electrostatic interaction influences on binding sites. The elemental analysis were conducted for various type of humic samples. The $E_4/E_6$ ratio proposed negative correlation with the total carboxyl groups ($r^2$= 0.9988). The charge ($cmol_c\;kg^{-1}$) on the humic acids became more negative as the ionic strength increased. In both continuous and batch titrations, the ionic strength effect was greater in Namweon series (pH 6.39) than others at pH 5.00. The effect of ionic strength on surface charge appears to be greater in batch titrations. This could suggest that continuous titrations do not represent an equilibrium state and the effects of electrolyte concentration was not fully realized during the course of titrations. Both models described experimental data obtained from continuous and batch titrations well over a range of ionic strengths. Model A is more simpler than model V but adaptes more fitted parameters. Thus, the observed change in apparent binding constants with surface charge is regarded solely due to electrostatic influences rather than functional group heterogeneity. However, Model V is more mechanistically realistic in a number of discrete ligand binding sites.

• Bulletin of the Korean Chemical Society
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• v.30 no.9
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• pp.2077-2082
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• 2009

The conformational and electronic properties of 2-cyano-3-(thiophen-2-yl)acrylic acid (TCA) in analogues used as sensitizers in dye-sensitized solar cells was examined using density functional theory (DFT) and natural bond orbital analysis methods. A relaxed potential energy surface scan was performed on NKX-2677 by rotating the C-C bond between the thiophene and cyanoacrylic acid which yielded activation energy barriers of about 13 kcal/mol for both E and Z configurations. The most stable conformation of all the analogues was E-180 except for NKX-2587 which has an electrostatic repulsion between the oxygen of the coumarin and the nitrogen of the cyanoacrylic acid. The increase in the electron delocalization between the thiophene and cyanoacrylic acid influences the stability for most of the analogues. But for NKX-2600, even though there was a greater deviation from the planarity of TCA, the stability was mainly due to the presence of a weak hydrogen bond between the hydrogen of the methyl group of the amine located in the donor moiety and the nitrogen of the cyanoacrylic acid. The vertical excitation energies of the analogues containing TCA were calculated by time-dependent DFT method. There were slight differences in its vertical excitation energies but the oscillator strengths vary significantly especially in the case of NKX-2600.

• Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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• v.18 no.1
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• pp.52-59
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• 2004

Recently, many researches for fine particles plasma have been focused on the fabrication of the new devices and materials in micro-electronic industry, although reduction or elimination of fine particles was interested in plasma processing until now on. In order to enhance their utilization, it is necessary to control and analyze fine particle behavior. Therefore, we developed simulation model of fine particles in RF Ar plasmas. This model consists of the calculation parts of plasma structure using a two-dimensional fluid model and of fine particle behavior. The motion of fine particles was derived from the charge amount on the fine particles and forces applied to them. In this paper, Ar plasma properties using two-dimensional fluid model without fine particles were calculated at power source voltage 15[V] and pressure 0.5[Torr]. Time-averaged spatial distributions of Ar plasma were shown. The process on the formation of Coulomb crystal of fine particles was investigated and it was explained by combination of ion drag and electrostatic forces. And also analysis on the forces of fine particles was presented.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.709-714
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• 2014

Protein tyrosine nitration is considered as an important indicator of nitrosative stresses and as one of the main factors for pathogenesis of inflammation and neuronal degeneration. In this study, we investigated various nitrosative modifications of bovine carbonic anhydrase II (CAII) through qualitative and semi-quantitative analysis using the combined strategy of Fourier transformation ion cyclotron resonance mass spectrometry (FT-ICR MS) and ion-trap tandem mass spectrometry (IT-MS/MS). FT-ICR MS and its spectra were used for the search of the pattern of nitrosative modifications. Identification of nitrosatively modified tyrosine sites were executed through IT-MS/MS. In addition, we also tried to infer the reason for the site-specific nitrosative modifications in CAII. In view of the above purpose, we have explored- i) the side chain accessibility, ii) the electrostatic environment originated from the acidic/basic amino acid residues neighboring to the nitrosatively modified site and iii) the existence of competing amino acid residues for nitration.