• Title/Summary/Keyword: molecular cluster model

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Calculation on Electronic Structure of ZnO with Impurities Belonging to III and IV Family (III, IV족 불순물이 첨가된 ZnO의 전자상태계산)

  • Lee, Dong-Yoon;Kim, Hyun-Ju;Koo, Bo-Kun;Lee, Won-Jae;Song, Jae-Sung
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2004.07a
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    • pp.309-312
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    • 2004
  • The electronic structure of ZnO oxide semiconductor having high optical transparency and good electric conductivity was theoretically investigated by $DV-X_{\alpha}$(the discrete variation $X_{\alpha}$) method, which is a sort of the first principle molecular orbital method using Hatre-Fock-Slater approximation. The electrical and optical properties of ZnO are seriously affected by the addition of impurities. The imnurities are added to ZnO in order to increase the electric conductivity of an electrode without losing optical transparency. In this study, the effect of impurities of III and IV family on the band structure, impurity levels and the density of state of ZnO were investigated. The cluster model used for calculations was $[MZn_{50}O_{53}]^{-2}$(M=elements belonging to III and IV family).

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Expression of Helicobacter pylori Urease Subunit A in Plant (Helicobacter pylori urease subunit A 단백질의 식물체내에서의 발현)

  • 이효정;이만형;신동일;정일경;최성진;박희성
    • Korean Journal of Plant Tissue Culture
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    • v.27 no.3
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    • pp.239-243
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    • 2000
  • Helicobacter pylori, an etiologic agent of gastritis and peptic ulceration, produces urease which elicits a powerful immunoglobulin response in H. pylori-infected individuals. To establish a model plant vaccine agains H. pylori, 750 bp -ureA DNA amplified by polymerase chain reaction from pH 808 plasmid harboring urease gene cluster was cloned and manipulated to be expressed in tobacco plants. From the regenerated transgenic tobacco plants, ureA DNA integration,m its mRNA expression and protein synthesis were analyzed and confirmed by standard molecular techniques. The CaMV 35S promoter-driving ureA construct was expressed to produce a 30 kDa protein which was identical with bacterial UreA in size when detected on immunoblot of SDS polyacrylamide gel electrophoresis.

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Electronic Structure and Properties of High-Tc Superconductor Y-Ba-Cu-O. 1. Oxygen-deficiency in the $YBa_2Cu_3O_x $Superconductor ($6{\leq}{\times}{\leq}7$)

  • U-Hyon Paek;U-Sung Choi;Kee-Hag Lee;Chang-Hong Kim
    • Bulletin of the Korean Chemical Society
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    • v.10 no.6
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    • pp.504-509
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    • 1989
  • The effect of oxygen-deficiency on the charge distributions and orbital energies for small copper oxide clusters representing the superconducting materials $YBa_2Cu_3O_x (6{\leq}x{\leq}7)$ were investigated by the extended Huckel molecular orbital (EHMO) method with the tight-binding model. Our calculations show +3 oxidation state of Cu(1) in the $CuO_3$ chain and +2 or +1 of Cu(2) in the $CuO_2$ layers for $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 (or +5), while for $YBa_2Cu_3O_6$ +1 oxidation state of Cu(1) and +3 (or +2) of Cu(2) in the $CuO_2$ layers with the nominal charge of $Cu_3$ = +7 (or +5). For $Cu_3O_{12}$ cluster representing $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 the Cu(2) $d_{{x^2}-{y^2}}$ orbitals in the $CuO_2$ layers is a typical Jahn-Teller $d^9$ system with the partial hole and the Cu(1) $d_{{_z2}-{_y2}}$ orbital in the $CuO_3$ chain contains hole occupancy. For $Cu_3O_{10}$ cluster representing $YBa_2Cu_3O_6$ with the nominal charge of Cu = +5 the orbital character of the highest partially occupied MO (HPOMO) and the lowest completely unoccupied MO (LCUMO) of $Cu_3O_{12}$ representing $YBa_2Cu_3O_7$ with the nominal charge of $Cu_3$ = +7 is reversed, and the character of Cu(1) $d{{x^2}-{y^2}}$ orbital of LCUMO of the $Cu_3O_{12} $cluster is vanished. It is suggested that the local crystal field environment of Cu(1) by the oxygens in the Cu(1) chain may play a vital role in conductivity and superconductivity, either alone or through cooperative electronic coupling with the Cu(2) layers in $YBa_2Cu_3O_7.$.

Gene Co-expression Network Analysis Associated with Acupuncture Treatment of Rheumatoid Arthritis: An Animal Model

  • Ravn, Dea Louise;Mohammadnejad, Afsaneh;Sabaredzovic, Kemal;Li, Weilong;Lund, Jesper;Li, Shuxia;Svendsen, Anders Jorgen;Schwammle, Veit;Tan, Qihua
    • Journal of Acupuncture Research
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    • v.37 no.2
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    • pp.128-135
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    • 2020
  • Background: Classical acupuncture is being used in the treatment of rheumatoid arthritis (RA). To explore the biological response to acupuncture, a network-based analysis was performed on gene expression data collected from an animal model of RA treated with acupuncture. Methods: Gene expression data were obtained from published microarray studies on blood samples from rats with collagen induced arthritis (CIA) and non-CIA rats, both treated with manual acupuncture. The weighted gene co-expression network analysis was performed to identify gene clusters expressed in association with acupuncture treatment time and RA status. Gene ontology and pathway analyses were applied for functional annotation and network visualization. Results: A cluster of 347 genes were identified that differentially downregulated expression in association with acupuncture treatment over time; specifically in rats with CIA with module-RA correlation at 1 hour after acupuncture (-0.27; p < 0.001) and at 34 days after acupuncture (-0.33; p < 0.001). Functional annotation showed highly significant enrichment of porphyrin-containing compound biosynthetic processes (p < 0.001). The network-based analysis also identified a module of 140 genes differentially expressed between CIA and non-CIA in rats (p < 0.001). This cluster of genes was enriched for antigen processing and presentation of exogenous peptide antigen (p < 0.001). Other functional gene clusters previously reported in earlier studies were also observed. Conclusion: The identified gene expression networks and their hub-genes could help with the understanding of mechanisms involved in the pathogenesis of RA, as well understanding the effects of acupuncture treatment of RA.

Genetic Diversity and Population Structure of Korean Soybean Landrace [Glycine max(L.) Merr.]

  • Cho, Gyu-Taek;Lee, Jeong-Ran;Moon, Jung-Kyung;Yoon, Mun-Sup;Baek, Hyung-Jin;Kang, Jung-Hoon;Kim, Tae-San;Paek, Nam-Chon
    • Journal of Crop Science and Biotechnology
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    • v.11 no.2
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    • pp.83-90
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    • 2008
  • Two hundred and sixty Korean soybean landrace accessions were analyzed for polymorphism at 92 simple sequence repeat(SSR) loci. The 995 identified alleles served as raw data for estimating genetic diversity and population structure. The number of alleles at a locus ranged from three to 27 with a mean of 10.4 alleles per locus. $F_{ST}$ values estimated by analysis of molecular variance(AMOVA) using SSR data set were 0.018, 0.027, and 0.016 for usage, collection site and maturity groups, respectively, indicating little genetic differentiation. The model-based clustering analysis placed the accessions into three clusters(K=3) with 0.0503 of $F_{ST}$, indicating moderate genetic differentiation. Duncan's Multiple Range Test at K = 3 on the basis of 18 quantitative traits revealed that one cluster was mainly differentiated from the other two clusters by seed related traits and the other two clusters were differentiated from each other by biochemical traits. Genetic structure of Korean soybean landraces was differentiated by model-based clustering and supported by their phenotypic traits in part. This preliminary study could be the first step towards more efficient germplasm management and utilization of soybean landraces and helpful in association studies between genotypic and phenotypic traits in Korean soybean landraces.

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Assessment of genetic diversity of Prangos fedtschenkoi (Apiaceae) and its conservation status based on ISSR markers

  • Mustafina, Feruza U.;Kim, Eun Hye;Son, Sung-Won;Turginov, Orzimat T.;Chang, Kae Sun;Choi, Kyung
    • Korean Journal of Plant Taxonomy
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    • v.47 no.1
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    • pp.11-22
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    • 2017
  • Prangos fedtschenkoi (Regel et Schmalh.) Korovin (Apiaceae) is an endemic species for mountainous Middle Asia, which is both a rare and useful plant. Organic extractions from this species are being used in pharmaceutics and cosmetology. In recent years, P. fedtschenkoi distribution area has considerably decreased, presumably, resulting from human activities such as agriculture, construction works, overgrazing and collection from wild for pharmaceutic purposes. Six populations were found in Uzbekistan and their genetic divergence and differentiation were studied with 10 inter-simple sequence repeat (ISSR) markers, selected out of 101. Totally 166 amplified ISSR fragments (loci) were revealed, of which 164 were polymorphic. Relatively moderate level of polymorphism was found at population level with polymorphic bands ranging from 27.71% to 47.59%. Mean P = 39.05%, $N_a=1.40$, $N_e=1.25$, S.I. = 0.21, and $H_e=0.14$ were revealed for all loci across six populations. AMOVA showed higher variation among populations (62%) than within them (38%). The Bayesian model determined 5 clusters, or genetic groups. The posteriori distribution of the Theta II estimator detected full model identifying high inbreeding, intensified by low gene flow (Nm = 0.3954). Mantel test confined population 6 as distinct cluster corresponding to geographic remoteness (R = 0.5137, $p{\leq}0.005$). Results were used as the bases for developing conserve measures to restore populations.

Li+ Extraction Reactions with Ion-exchange type Lithium Manganese Oxide and Their Electronic Structures (이온교환형 리튬망간산화물의 리튬이온 용출특성 및 전자상태)

  • Kim, Yang-Soo;Chung, Kang-Sup;Lee, Jae-Chun
    • Korean Journal of Materials Research
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    • v.12 no.11
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    • pp.860-864
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    • 2002
  • $Li^{+}$ extraction reactions with ion-exchange type lithium manganese oxide in an aqueous phase were examined using chemical and x-ray diffraction (XRD) analysis. In the process of extraction reaction, the lithium manganese oxide showed a topotactic extraction of $Li^{+ }$ in the aqueous phase mainly through an ion-exchange mechanism, and the $Li^{+}$ extracted samples indicated a high selectivity and a large capacity for $Li^{+}$ . The electronic structures and chemical bonding properties were also studied using a discrete variational (DV)-X$\alpha$ molecular orbital method with cluster model of (Li$Mn_{12}$ $O_{40}$ )$^{27-}$ for tetrahedral sites and ($Li_{7}$ Mn $O_{38}$ )$^{3}$ for octahedral site in $Li_{1.33}$ $Mn_{1.67}$ / $O_{4}$ respectively. Li in the manganese oxides is highly ionized in both sites, but the net charge of Li was greater for tetrahedral sites than octahedral. These calculations suggest that the tetrahedral sites have higher $Li^{+}$ $H^{+}$ exchangeability than the octahedral sites, and are preferable for the selective adsorption for L $i^{+}$ ions.s.

Genome Wide Expression Analysis of the Effect of Woowhangchongshim-won on Rat Brain Injury

  • Kim, Bu-Yeo;Lim, Se-Hyun;Kim, Hyun-Young;Kim, Young-Kyun;Lim, Chi-Yeon;Cho, Su-In
    • The Journal of Internal Korean Medicine
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    • v.30 no.3
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    • pp.594-603
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    • 2009
  • Objectives : ICH breaks down blood vessels within the brain parenchyma, which finally leads to neuronal loss, drugs to treat ICH have not yet been established. In this experiment, we measured the effect of Woowhangchongshim-won (WWCSW) on intracerebral hemorrhage (ICH) in rat using microarray technology. Methods : We measured the effect of WWCSW on ICH in rat using microarray technology. ICH was induced by injection of collagenase type IV, and total RNA was isolated. Image files of microarray were measured using a ScanArray scanner, and the criteria of the threshold for up- and down-regulation was 2 fold. Hierarchical clustering was implemented using CLUSTER and TREEVIEW program, and for Ontology analysis. GOSTAT program was applied in which p-value was calculated by Chi square or Fisher's exact test based on the total array element. Results : WWCSW-treatment restored the gene expression altered by ICH-induction in brain to the levels of 76.0% and 70.1% for up- and down-regulated genes, respectively. Conclusion : Co-regulated genes by ICH model of rat could be used as molecular targets for therapeutic effects of drug including WWCSW. That is, the presence of co-regulated genes may represent the importance of these genes in ICH in the brain and the change of expression level of these co-regulated genes would also indicate the functional change of brain tissue.

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Genetic Diversity and Population Structure of a Korean Rice Germplasm Based on DNA Profiles

  • Lee, Kyung Jun;Lee, Jung-Ro;Shin, Myoung-Jae;Cho, Gyu-Taek;Ma, Kyung-Ho;Lee, Gi-An;Chung, Jong-Wook
    • KOREAN JOURNAL OF CROP SCIENCE
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    • v.63 no.1
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    • pp.1-7
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    • 2018
  • Information on the patterns of genetic diversity and population structure is essential for the rational use and efficient management of germplasms; accurate information aids in monitoring germplasms, and can also be used to predict potential genetic gains. In this study, we assessed genetic diversity, focusing on Korean rice accessions for theand their sustainable conserved diversity. Using DNA profiling with 12 simple sequence repeat (SSR) markers, we detected a total of 333 alleles among 2,016 accessions. The number of alleles ranged from 21 to 53, with an average of 27.8. Average polymorphism information content was 0.797, with the lowest being 0.667 and the highest 0.940. CA cluster analysis and the model-based population structure revealed two main groups that could be subdivided into five subgroups. Analysis of the molecular variance study based on the SSR profile data showed 5% variance among the profiles, whereas we recorded 93% variance among individuals and 2% variance within individuals. Specifically, the utilized diversity for of the breeding program is restricted in that cultivars were located in limited clades. These results revealed that preserving the diversity of Korean landraces could be useful sources for breeding new rice cultivars, and cwould be the basis for the sustainable conservation and utilization of a Korean rice germplasm.

Effect of Transition Metal Dopant on Electronic State and Chemical Bonding of MnO2 (MnO2의 전자상태 및 화학결합에 미치는 천이금속 첨가의 효과)

  • 이동윤;김봉서;송재성;김양수
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.17 no.7
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    • pp.691-696
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    • 2004
  • The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.