• Title/Summary/Keyword: bond model

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Bacillus thuringiensis Cry4A and Cry4B Mosquito-larvicidal Proteins: Homology-based 3D Model and Implications for Toxin Activity

  • Angsuthanasombat, Chanan;Uawithya, Panapat;Leetachewa, Somphob;Pornwiroon, Walairat;Ounjai, Puey;Kerdcharoen, Teerakiat;Katzenmeier, Gerd;Panyim, Sakol
    • BMB Reports
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    • v.37 no.3
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    • pp.304-313
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    • 2004
  • Three-dimensional (3D) models for the 65-kDa activated Cry4A and Cry4B $\delta$-endotoxins from Bacillus thuringiensis subsp. israelensis that are specifically toxic to mosquito-larvae were constructed by homology modeling, based on atomic coordinates of the Cry1Aa and Cry3Aa crystal structures. They were structurally similar to the known structures, both derived 3D models displayed a three-domain organization: the N-terminal domain (I) is a seven-helix bundle, while the middle and C-terminal domains are primarily comprise of anti-parallel $\beta$-sheets. Circular dichroism spectroscopy confirmed the secondary structural contents of the two homology-based Cry4 structures. A structural analysis of both Cry4 models revealed the following: (a) Residues Arg-235 and Arg-203 are located in the interhelical 5/6 loop within the domain I of Cry4A and Cry4B, respectively. Both are solvent exposed. This suggests that they are susceptible to tryptic cleavage. (b) The unique disulphide bond, together with a proline-rich region within the long loop connecting ${\alpha}4$ and ${\alpha}5$ of Cry4A, were identified. This implies their functional significance for membrane insertion. (c) Significant structural differences between both models were found within domain II that may reflect their different activity spectra. Structural insights from this molecular modeling study would therefore increase our understanding of the mechanic aspects of these two closely related mosquito-larvicidal proteins.

Analyzing the Effect of Changes in the Benchmark Policy Interest Rate Using a Term Structure Model (이자율 기간구조를 이용한 정책금리 변경의 효과 분석)

  • Song, Joonhyuk
    • KDI Journal of Economic Policy
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    • v.31 no.2
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    • pp.15-45
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    • 2009
  • This paper estimates the term structure of interest rates with the setup of 3-factor no arbitrage model and investigates the trend of term premia and the effectiveness of changes in policy interest rates. The term premia are found to be high in a three-year medium term objective, which can be interpreted as reflecting the recognition of investors who expect a higher uncertainty in real activities for the coming three years than for a longer term. Then, in order to look into the effect of policy interest rates after the recent change of benchmark interest rate, this paper analyzes the effects of the changes in short-term interest rates of the financial market on the yield curve of the bond market at time of change. Empirical results show that the discrepancy between call rate, short-term rate in money market, and instantaneous short rate, short-term rate in the bond market, is found to be significantly widened, comparing to the periods before the change in benchmark interest rate. It is not easy to conclude clearly for now whether such a widening gap is caused by the lack of experiences with managing new benchmark interest rate or is just an exceptional case due to the recent turmoil in the global financial market. However, monetary policy needs to be operated in a manner that could reduce the gap to enhance its effectiveness.

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Analysis of Degradation Behaviors of Geomembrane by Accelerated Test under UV Exposure Conditions (자외선 노출조건 하에서 가속시험에 의한 지오멤브레인의 분해거동 해석)

  • Park, Yeong Mog;Khan, Belas Ahmed;Jeon, Han Yong
    • Polymer(Korea)
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    • v.37 no.1
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    • pp.5-14
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    • 2013
  • In this paper the effect of UV (ultraviolet) exposure on HDPE (high density polyethylene)-smooth and f-PP (flexible polypropylene) geomembranes is evaluated under UVB-313 (ultraviolet wavelength 290-315 nm) exposure. Tensile property, melt flow index (MFI), oxidation induction time (OIT), both standard-OIT and high pressure-OIT and Fourier transform infrared spectroscopy/attenuated total reflectance (FTIR/ATR) results are discussed. Although tensile properties of the exposed geomembrane samples remained unchanged, the depletion of antioxidants was found higher for f-PP than for HDPE geomembrane. Arrhenius model by extrapolation was used on the data to predict the antioxidant lifetime to a typical site temperature of $20^{\circ}C$. There was no significant difference between the MFI value of the virgin and UV exposed HDPE geomembrane samples but a decrease in MFI was found in f-PP geomembrane that signifies that crosslinking has occurred. From FTIR spectra, the small peak (near $1750\;cm^{-1}$) observed in the spectrum of UV exposed sample corresponds to a carbonyl (C=O) linkage, which suggests that oxidation has occurred in the polymer structure, and another new band for f-PP between 3100 and $3500\;cm^{-1}$ is attributed to a hydroxyl bond and/or hydroperoxide bond.

Effect of the U.S. Monetary Policy on the Real Economy of the Asia: Focusing on the impact of the exchange rate in Korea, China and Japan (미국의 통화정책이 아시아 실물경제에 미치는 영향: 한국, 중국, 일본의 환율충격을 중심으로)

  • Choi, Nam-Jin
    • International Area Studies Review
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    • v.20 no.2
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    • pp.3-23
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    • 2016
  • In this study, we used actual proof analysis, based on SVAR model according to economy theory, to observe the impact of actual and financial market of Korea, Japan, and China that have adopted quantitative easing export based strategy of growth, an unconventional monetary policy of the U.S. As a result of estimation, it appears that real effective exchange rate rise shock of Korea, Japan, and China against U.S. dollar has a negative influence on current account and index of industrial product, which are real economy. It can be implied that the result is driven from the fact that strong home currency of Korea, Japan, and China decreases price competitiveness of exports, causing negative influence on real economy. The real effective exchange rate shock against U.S. dollar appeared to decrease national bond rate of Korea and Japan, while increasing that of China. In instances of Korea and Japan, it is implied that national bond rate decreases as foreigner investment funds flow in, considering foreign-exchange profit through advanced financial market with high opening extent. On the other hand, because there are strong regulation on opening extent of Chinese financial markets, the influence seems to be greater for domestic policy, rather than a foreign influence. Lastly, Korea showed a more dramatic variable reaction to exchange rate shock compared to Japan or China. It is implied from the result that Korea is relatively more susceptible and fragile in regards of international status of economic size and currency.

An Integrated Test of Interaction Effect between Causes and Internet Ethics of Smart Phone Cyber Bullying (스마트폰 이용에서 사이버폭력의 그 원인들 및 인터넷윤리의 통제효과에 대한 통합적 검증 연구)

  • Jang, Ha-Young;Lee, Seong-Sik
    • Informatization Policy
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    • v.26 no.2
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    • pp.46-61
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    • 2019
  • This study constructs an integrated model for university students' smart phone cyber bullying and tests interaction effects between causal and control factors. Causal factors include low self-control, differential association with cyber bullying peers, and victimization experiences; and control factors include internet ethics, perceived certainty of formal punishment, and bond to parents. This study focuses on examining how internet ethics buffers the effect of causal factors in cyber bullying. Results show that both differential association with cyber bullying peers and victimization experiences have significant effects on cyber bullying. And among the control factors, internet ethics only has a negative direct effect on cyber bullying. In addition, it is found that there are significant interaction effects between two causal factors - differential association with cyber bullying peers and victimization experiences - and internet ethics. It is also shown that there is a significant interaction effect between victimization experience and bond to parents, but a perceived formal punishment has no significant control effect. It is revealed that internet ethics is a main control factor in buffering the effects of causal factors in cyber bullying.

A Long Run Classical Model of Price Determination (한국(韓國)의 물가모형(物價模型))

  • Park, Woo-kyu;Kim, Se-jong
    • KDI Journal of Economic Policy
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    • v.14 no.4
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    • pp.3-26
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    • 1992
  • The pupose of this paper is to construct a price determination model of the Korean economy and to find out the propogation mechanism of monetary and fiscal policies. The model is a small-size macroeconometric model consisted of ten core equations : consumption, investment, exports, imports, consumer price index, wage rate, corporate bond rate, potential GNP, capital stock, and GNP identity. The model is a Keynesian model : consumer price index is determined by markup over costs, and wage rate is expressed by Phillipse curve ralation. Two features of the model, however, distinguish this model from other macroeconometric models of the Korean economy. First of all, the estimation of potential GNP and the capital stock is endogenized as suggested by Haque, Lahiri, and Montiel (1990). This allows us to calculate the level of excess demand, which is defined as the difference between the actual GNP and the potential GNP. Second, interest rate, inflation and wages are all estimated as endogenous variables. Moreover, all quantity variables include price variables as important determinants. For instance, interest rate is an important determinant of consumption and investment. Exports and imports are determined by the real effective exchange rate. These two features make the interactions between excess demand and prices the driving forces of this model. In the model, any shock which affects quantity variable(s) affects excess demand, which in turn affects prices. This strong interaction between prices and quantities makes the model look like a classical model over the long run. That is, increases in money supply, government expenditures, and exchange rate (the price of the U.S. dollar in terms of Korean won) all have expansionery effects on the real GNP in the short run, but prices, wage, and interest rate all increase as a result. Over the long run, higher prices have dampenning effects on output. Therefore the level of real GNP turns out to be not much different from the baseline level ; on the other hand, the rates of inflation, wage and interest rate remain at higher levels.

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Synthesis and 3D-QSARs Analyses of Herbicidal O,O-Dialkyl-1-phenoxyacetoxy-1-methylphosphonate Analogues as a New Class of Potent Inhibitors of Pyruvate Dehydrogenase

  • Soung, Min-Gyu;Hwang, Tae-Yeon;Sung, Nack-Do
    • 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.

Effect of Quercetin in the UV-Irradiated Human Keratinocyte HaCaT Cells and A Model of Its Binding To p38 MAPK

  • Jnawali, Hum Nath;Lee, Eunjung;Shin, Areum;Park, Young Guen;Kim, Yangmee
    • Bulletin of the Korean Chemical Society
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    • v.35 no.9
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    • pp.2787-2790
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    • 2014
  • Quercetin is a major dietary flavonoid found in onions, apples, tea, and red wine, and potentially has beneficial effects on disease prevention. We carried out this study to investigate the effect of quercetin on UVB-induced matrix metalloproteinase-1 (MMP-1) expression in human keratinocyte HaCaT cells and to further understand the mechanisms of its action. The anti-inflammatory activity of quercetin was investigated and quercetin significantly suppressed the NO production in LPS-stimulated RAW264.7 mouse macrophages. Post treatment of quercetin decreased UV irradiation-induced phosphorylation of JNK, p38 MAPK, and ERK by 91%, 21%, and 17%, respectively. MMP-1 is mainly responsible for the degradation of dermal collagen during the aging process of human skin and quercetin suppressed the UVB-induced MMP-1 by 94%. Binding studies revealed that quercetin binds to p38 with high binding affinity ($1.85{\times}10^6M^{-1}$). The binding model showed that the 4'-hydroxy groups of the B-ring of quercetin participated in hydrogen bonding interactions with the side chains of Lys53, Glu71, and Asp168 and the 5-hydroxy group of the A-ring formed a hydrogen bond with the backbone amide of Met109. The major finding of this study shows that quercetin inhibits phosphorylation of JNK, p38 MAPK, and ERK pathway leading to the prevention of MMP-1 expression in human keratinocyte HaCaT cells. Therefore, our findings suggested the potentials of quercetin as a skin anti-photoaging agent.

HQSAR Study on Substituted 1H-Pyrazolo[3,4-b]pyridines Derivatives as FGFR Kinase Antagonists

  • Bhujbal, Swapnil P.;Balasubramanian, Pavithra K.;Keretsu, Seketoulie;Cho, Seung Joo
    • Journal of Integrative Natural Science
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    • v.10 no.2
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    • pp.85-94
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    • 2017
  • Fibroblast growth factor receptor (FGFR) belongs to the family of receptor tyrosine kinase. They play important roles in cell proliferation, differentiation, development, migration, survival, wound healing, haematopoiesis and tumorigenesis. FGFRs are reported to cause several types of cancers in humans which make it an important drug target. In the current study, HQSAR analysis was performed on a series of recently reported 1H-Pyrazolo [3,4-b]pyridine derivatives as FGFR antagonists. The model was developed with Atom (A) and bond (B) connection (C), chirality (Ch), hydrogen (H) and donor/acceptor (DA) parameters and with different set of atom counts to improve the model. A reasonable HQSAR model ($q^2=0.701$, SDEP=0.654, NOC=5, $r^2=0.926$, SEE=0.325, BHL=71) was generated which showed good predictive ability. The contribution map depicted the atom contribution in inhibitory effect. A contribution map for the most active compound (compound 24) indicated that hydrogen and nitrogen atoms in the side chains of ring B as well as hydrogen atoms in the side chain of ring C and the nitrogen atom in the ring D contributed positively to the activity in inhibitory effect whereas, the lowest active compound (compound 04) showed negative contribution to inhibitory effect. Thus results of our study can provide insights in the designing potent and selective FGFR kinase inhibitors.

Prediction Acidity Constant of Various Benzoic Acids and Phenols in Water Using Linear and Nonlinear QSPR Models

  • Habibi Yangjeh, Aziz;Danandeh Jenagharad, Mohammad;Nooshyar, Mahdi
    • Bulletin of the Korean Chemical Society
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    • v.26 no.12
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    • pp.2007-2016
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    • 2005
  • An artificial neural network (ANN) is successfully presented for prediction acidity constant (pKa) of various benzoic acids and phenols with diverse chemical structures using a nonlinear quantitative structure-property relationship. A three-layered feed forward ANN with back-propagation of error was generated using six molecular descriptors appearing in the multi-parameter linear regression (MLR) model. The polarizability term $(\pi_1)$, most positive charge of acidic hydrogen atom $(q^+)$, molecular weight (MW), most negative charge of the acidic oxygen atom $(q^-)$, the hydrogen-bond accepting ability $(\epsilon_B)$ and partial charge weighted topological electronic (PCWTE) descriptors are inputs and its output is pKa. It was found that properly selected and trained neural network with 205 compounds could fairly represent dependence of the acidity constant on molecular descriptors. For evaluation of the predictive power of the generated ANN, an optimized network was applied for prediction pKa values of 37 compounds in the prediction set, which were not used in the optimization procedure. Squared correlation coefficient $(R^2)$ and root mean square error (RMSE) of 0.9147 and 0.9388 for prediction set by the MLR model should be compared with the values of 0.9939 and 0.2575 by the ANN model. These improvements are due to the fact that acidity constant of benzoic acids and phenols in water shows nonlinear correlations with the molecular descriptors.