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ONIOM and Its Applications to Material Chemistry and Catalyses

  • Morokuma, Keiji
    • Bulletin of the Korean Chemical Society
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    • v.24 no.6
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    • pp.797-801
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    • 2003
  • One of the largest challenges for quantum chemistry today is to obtain accurate results for large complex molecular systems, and a variety of approaches have been proposed recently toward this goal. We have developed the ONIOM method, an onion skin-like multi-level method, combining different levels of quantum chemical methods as well as molecular mechanics method. We have been applying the method to many different large systems, including thermochemistry, homogeneous catalysis, stereoselectivity in organic synthesis, solution chemistry, fullerenes and nanochemistry, and biomolecular systems. The method has recently been combined with the polarizable continuum model (ONIOM-PCM), and was also extended for molecular dynamics simulation of solution (ONIOM-XS). In the present article the recent progress in various applications of ONIOM and other electronic structure methods to problems of homogeneous catalyses and nanochemistry is reviewed. Topics include 1. bond energies in large molecular systems, 2. organometallic reactions and homogeneous catalysis, 3. structure, reactivity and bond energies of large organic molecules including fullerenes and nanotubes, and 4. biomolecular structure and enzymatic reaction mechanisms.

Organic Characteristic of Piggery Wastewater and Kinetic Estimation in Biofilm Reactor (생물막 반응조에서 돈사폐수의 유기물 특성 및 동력학계수 산정)

  • Rim, Jay-Myoung;Han, Dong-Joon;Kwon, Jae-Hyuk
    • Journal of Industrial Technology
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    • v.16
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    • pp.51-60
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    • 1996
  • This research was performed for the fundamental data using a advanced treatment process of piggery wastewater. Characteristics of influent wastewater was divided with various methods in fixed biofilm batch reasctor. Fractons of organic were divided into readily biodegradable soluble COD(Ss), slowly biodegradable COD(Xs), nonbiodegradable soluble COD($S_I$), and nonbiodegradable suspended COD($X_I$). Experimental results were summerized as following : i) biodegradable organics fraction in piggery wastewater was about 88.1 percent, and fraction of readily biodegradable soluble COD was about 66.1 percent. ii) Fractions of nonbiodegradable soluble COD was 11~12 percent, and soluble inert COD by metabolism was producted about 6~8 percent. iii) Active biomass fraction of attached biofilm was about 54.7 percent, and substrate utilization rate and maximum specific growth rate of heterotrophs were $8.315d^{-1}$ and $3.823d^{-1}$, respectively.

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A Generalized Model for Homogenized Reflectors

  • Pogosbekyan, Leonid;Kim, Yeong-Il;Kim, Young-Jin;Joo, Hyung-Kook
    • Proceedings of the Korean Nuclear Society Conference
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    • 1996.05a
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    • pp.40-45
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    • 1996
  • A new concept of equivalent homogenization is proposed. The concept employs new set of homogenized parameters: homogenized cross sections (XS) and interface matrix (IM), which relates partial currents at the celt interfaces. The idea of interface matrix generalizes the idea of discontinuity factors (DFs), proposed and developed by K.Koebke and K.Smith. The method of K.Smith can be simulated within framework of new method, while the new method approximates heterogeneous cell better in case of the steep flux gradients at the cell interfaces. The attractive shapes of new concept are: improved accuracy, simplicity of incorporation in the existing codes, equal numerical expenses in comparison to the K.Smith's approach. The new concept is useful for: (a) explicit reflector/baffle simulation; (b) control blades simulation; (c) mixed UO2/MOX core simulation, The offered model has been incorporated in the finite difference code and in the nodal code PANBOX. The numerical results show good accuracy of core calculations and insensitivity of homogenized parameters with respect to in- core conditions.

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Enhancement of Tumor Radioresponse by Combined Chemotherapy in Murine Mepatocarcinorna (마우스 간암에서 항암제-방사선 복합요법을 이용한 치료 효과 향상)

  • Seong, Jin-Sil;Kim, Sung-Hee;Suh, Chang-Ok
    • Radiation Oncology Journal
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    • v.18 no.4
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    • pp.329-336
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    • 2000
  • Backgrounds : The purpose of this study was to identify drugs that can enhance radioresponse of murine fepatocarcinorna. Methods : CSH/HeJ mice bearing 8 mm tumors of murine fepatocarcinorna, HCa-1, were treated with 25 Gy radiation and one of the following drugs: 5-Fu, 150 mghg; adriamycin, 8 mg/kg; cisplatin, 6 mg/kg; paclitaxel, 40 mg/kg; and gemcitabine, 50 mg/kg. Tumor response to the treatment was determined by tumor growth delay assay and by enhancement factor. Apoptotic level was assessed in tissue sections. Expression of regulating molecules was analyzed by western blotting for p53, Bcl-2, Bax, Bcl-XL, Bcl-XS, and p21$^{WAF1/CIP1}$. Results :Among the drugs tested, only gemcitabine enhanced the antitumor effect of radiation, with enhancement factor of 1.6. Induction of apoptosis by a combination of gemcitabine and radiation was shown as only additive level. In analysis of radiation-induced expression of regulating molecules, the most significant change by combining gemcitabine was activation of p21$^{WAF1/CIP1}$ Conclusion :Gemcitabine is the first drug showing an enhancement of radioresponse in murine hepatocarcinoma, when combined with radiation. The key element of enhancement is thought to be p21$^{WAF1/CIP1}$.

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A study on the parameters for biodegradable characteristics of sewage discharged intermittently (부정기적 발생 오수의 유기물 생분해도 특성 parameter 산정에 관한 연구)

  • Han, Gee-Bong;Lee, Young-Sin
    • Journal of the Korea Organic Resources Recycling Association
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    • v.22 no.3
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    • pp.41-52
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    • 2014
  • In this study, to estimate the biodegradability of sewage discharged intermittently, field scale sampling and analysis was conducted and the results were obtained as follows. According to results of the biodegradability of sewage discharged intermittently, average concentration of TCODcr is 325.5mg/L and ratio of TCOD fraction resulted 100%. Also, average concentration of SCODcr resulted 135.9mg/L and ratio of TCOD fraction resulted 41.8%. Average concentration of Ss showed 74.1mg/L and ratio of TCOD fraction resulted 22.8%. Average concentration of $S_I$ was analyzed to be 61.8mg/L and ratio of TCOD fraction was calculated to 19.0%. Xs which is particulate matter was analyzed to show 27.8mg/L and ratio of TCOD fraction also showed 8.5%. Average concentration of $X_H$ is 103.4mg/L and ratio of TCOD fraction resulted 31.8%. Inert particulate matter showed that average concentration of $X_I$ is 58.5mg/L and ratio of TCOD fraction resulted 18.0%. Accordingly, dissolved biodegradable organic matter showed the ratio of 41.8%, and readily biodegradable matter among this showed 22.8%. Thus intermittent inflow is expected to have less effect with regards equalization by organic loading rate of influent.

Free Amino Acid Composition of Tap Root in Panax species (종별 동체 유리아미노산)

  • Lee, Mee-Kyoung;Park, Hoon
    • Journal of Ginseng Research
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    • v.20 no.3
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    • pp.291-298
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    • 1996
  • Free amino acid (FAA) compositions in the central part (pith-xylem : P-X) and the outer part (phloem-cortex : P-C) of root were investigated for P ginseng (P.g), p. quinque-folium (P.q) an, B P nutoginsen (P.n) by an amino acid analyzer. Total free amlno acids content (TFAA) was highest in p.맥 and lowest in p.n. The TFAA of P-Xs were higher than those of P-Cs in these Panax species except p.n. The higher the TFAA in P-X, the higher the ratio of TFAA in P-X to that in P-C. Seven- teen free amino acids and ammonia were identified, and four unknown peaks appeared before the usual amino acids eluted. The total aspartic acid equivalent of these unknown peaks was corresponded to 77% of known TFAA in P-C of p.n, 17% in P. n, and 7% in p.q. The pattern of unknown peaks of p.g was different from p.q and similar to P.n. In all samples six major amino acids and ammonia accounted for 90~95% of TFAA. Arginine was comprised from 29% (P.n) to 43% (P.g) by amole as amino acid and from 50 to 71% by amole as nitrogen (N amole) in TFAA. Ammonia was the second abundant one by amole and the third by Npmole. Histidine was the second by Npmole. Praline was one of major FAA in p.q. Pattern similarity of FAA composition (excluding Arg and Am) by simple correlation was closer between P-C of p.g and P-X of p.q than between both P-Xs and quite different between the P-X of p.g and that of p.n. The pattern similarities of major FAA percent abundance excluding Arg and Am were significant only between P-X and P-C of the same species. Arginine content (amole) had positive correlation (r=0.859, p=0.05) with Arg/Am among species. Ammonia content was higher than arginine in p.n. Tryptophan content was greatest in p.n among species and higher than lysine only in p.n. The ratios of TFAA to N(W/W) were in the range of 3.89~4.14 for TFAA and 3.61~3.92 for TFAA plus ammonia.

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Toxicogenomic Study to Identify Potential New Mechanistic Markers on Direct-Acting Mutagens in Human Hepatocytes (THLE-3)

  • Kim, Youn-Jung;Song, Mi-Kyung;Song, Mee;Ryu, Jae-Chun
    • Molecular & Cellular Toxicology
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    • v.3 no.4
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    • pp.231-237
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    • 2007
  • Exposure to DNA-damaging agents can elicit a variety of stress-related responses that may alter the expression of genes associated with numerous biological pathways. We used 19 k whole human genome chip to detect gene expression profiles and potential signature genes in human normal hepatocytes (THLE-3) by treatment of five direct acting mutagens, furylfuramide (AF-2), N-nitroso-N-methylurea (MNU), methylmethanesulfonate (MMS), 4-nitroquinoline-N-oxide (4-NQO) and 2-nitrofluorene (2NF) of the $IC_{20}$ concentration for 3 h. Fifty one up-regulated common genes and 45 down-regulated common genes above 1.5-fold by five direct-acting mutagens were identified by clustering analysis. Many of these changed genes have some association with apoptosis, control of cell cycle, regulation of transcription and signal transduction. Genes related to these functions, as TP73L, E2F5, MST016, SOX5, MAFB, LIF, SII3, TFIIS, EMR1, CYTL1, CX3CR1 and RHOH are up-regulated. Down-regulated genes are ALOX15B, xs155, IFITM1, BATF, VAV2, CD79A, DCDC2, TNFSF8 and KOX8. We suggest that gene expression profiling on mutagens by toxicogenomic analysis affords promising opportunities to reveal potential new mechanistic markers of genotoxicity.

Research on the Wearing Conditions of Rash Guard in Marine Leisure Activities (해양 레저활동에 따른 래시가드의 착용실태 연구)

  • Lee, Myung Hee
    • Fashion & Textile Research Journal
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    • v.14 no.6
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    • pp.977-982
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    • 2012
  • We investigated the characteristics of subjects in marine leisure activities and the wearing conditions of a rash guard through a consumer survey. The questionnaire examined the number of rash guards owned by different styles, wearing size, choice of rash guard compared with ordinary clothes, and the satisfaction in a rash guard (color, textile, size, quality, price, function, and design) using Likeret Scales. The subjects were 105 adult men and the data analysis utilized an SPSS 20.0 Package. The results were significant for wearing conditions correspondent with the marine leisure activities. More years of experience resulted in a higher number of rash guards owned. A higher level of participation in sport resulted in more different styles of rash guards. More years of experience resulted in an increase preference for tight rash guards. In the case of wearing L and XL size that selected the smaller rash guard over the ordinary clothes, it was evaluated at "satisfaction" level in color, textile, size, quality, function, design. In the case of wearing XS, S and M size that did the larger and same as ordinary, it was at "ordinary" level and bellow.

Classification of Men's Somatotype According to Body Shape and Size(Part II) -Classification of Side View and Compound of Front and Side View- (남성의 동체부 체형분류(제2보) -측면체형의 분류 및 정면과 측면 체형의 조합-)

  • 정재은;김구자
    • Journal of the Korean Society of Clothing and Textiles
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    • v.26 no.10
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    • pp.1443-1454
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    • 2002
  • The purposes of this study were to classify body type of adult males into several kind of shape and to provide the characteristics of size of each group which has same shape. As the sample, subjects were 1290 males of 20 to 54 year-old. The procedure and results were follows; 1. As the result of the previous reserch, the front line of body was classified in X, H, Y and A types. 2. The principal component analysis was used to obtain the shape factor of the side line of the trunk. 9 factors in the side were extracted. As the result of the cluster analysis of factor scores, the side line of body was classified in 5 types. It was named X, A, Y and H type in the front and S, D1, d, I and D2 type in the side. 3. In order to consider the shape of body as a whole, the body shape of the front and side were compounded. The whole body shapes of adult male were very various, and 6 body shapes, XS, YS, Yd, YI, AD2 and HD1 were selected as the basic types. In each type of body, several groups were classified by size factor, height and chest girth and master size was selected considering appearance frequency.

Anti-proliferative Effects of Bee Venom through Induction of Bax and Cdk Inhibitor p21WAF1/CIP1 in Human Lung Carcinoma Cells (Bax 및 Cdk inhibitor p21WAF1/CIP1 발현 증가에 의한 bee venom의 A549 인체폐암세포 성장억제)

  • Choi, Yung-Hyun
    • Journal of Physiology & Pathology in Korean Medicine
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    • v.19 no.1
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    • pp.167-173
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    • 2005
  • To investigate the possible molecular mechanism (s) of bee venom as a candidate of anti-cancer drug, we examined the effects of the compound on the growth of human lung carcinoma cell line A549. Bee venom treatment declined the cell growth and viability of A549 cells in a concentration-dependent manner, which was associated with induction of apoptotic cell death. Bee venom down-regulated the levels of anti-apoptotic genes such as Bcl-2 and Bcl-XS/L, however, the levels of Bax, a pro-apoptotic gene, were up-regulated. Bee venom treatment induced not only tumor suppressor p53 but also cyclin-dependent kinase inhibitor p21WAF1/CIP1 expression in a dose-dependent manner. Furthermore, bee venom treatment induced the down-regulation of telomerase reverse transcriptase mRNA and telomeric repeat binding factor expression of A549 cells, however, the levels of telomerase-associated protein-1 and c-myc were not affected. Taken together, these findings suggest that bee venom-induced inhibition of human lung cancer cell growth is associated with the induction of apoptotic cell death via regulation of several major growth regulatory gene products, and bee venom may have therapeutic potential in human lung cancer.