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MP2 Basis Set Limit Binding Energy Estimates of Hydrogen-bonded Complexes from Extrapolation-oriented Basis Sets

  • Park, Young-Choon;Lee, Jae-Shin
    • Bulletin of the Korean Chemical Society
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    • v.28 no.3
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    • pp.386-390
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    • 2007
  • By use of a simple two-point extrapolation scheme estimating the correlation energies of the molecules along with the basis sets specifically targeted for extrapolation, we have shown that the MP2 basis set limit binding energies of large hydrogen-bonded complexes can be accurately predicted with relatively small amount of computational cost. The basis sets employed for computation and extrapolation consist of the smallest correlation consistent basis set cc-pVDZ and another basis set made of the cc-pVDZ set plus highest angular momentum polarization functions from the cc-pVTZ set, both of which were then augmented by diffuse functions centered on the heavy atoms except hydrogen in the complex. The correlation energy extrapolation formula takes the (X+1)-3 form with X corresponding to 2.0 for the cc-pVDZ set and 2.3 for the other basis set. The estimated MP2 basis set limit binding energies for water hexamer, hydrogen fluoride pentamer, alaninewater, phenol-water, and guanine-cytosine base pair complexes of nucleic acid by this method are 45.2(45.9), 36.1(37.5), 10.9(10.7), 7.1(6.9), and 27.6(27.7) kcal/mol, respectively, with the values in parentheses representing the reference basis set limit values. A comparison with the DFT results by B3LYP method clearly manifests the effectiveness and accuracy of this method in the study of large hydrogen-bonded complexes.

Evaluation of the Image Quality According to the Pre-set Method in PET/CT Image (PET/CT 영상 획득 시 사전설정법 차이에 따른 영상 질 평가)

  • Park, Sun-Myung;Lee, Hyuk;Hong, Gun-Chul;Chung, Eun-Kyung;Choi, Choon-Ki;Seok, Jae-Dong
    • The Korean Journal of Nuclear Medicine Technology
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    • v.15 no.2
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    • pp.41-46
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    • 2011
  • Purpose: The result of exam using an imaging device is very closely related with the image quality. Moreover, this image quality can be changed according to the condition of image acquisition and evaluation method. In this study, we evaluated the image quality according to the difference of pre-set method in PET/CT image. Materials & Methods: PET/CT Discovery STe16 (GE Healthcare, Milwaukee, USA), Chest PET phantom (Experiment 1) and 94 NEMA phantom (Experiment 2) were used. Phantom were filled with $^{18}F$-FDG maintaining hot sphere and background ratio to 4:1. In the case of experiment 1, we set the radio activity concentration on 3.5, 6.0, 8.6 kBq/mL. In the case of experiment 2, we set the radio activity concentration on 3.3, 5.5, 7.7, 9.9, 12.1, 16.5 kBq/mL. All experiments were performed with the time-set method for 2 minutes 30 seconds per frame and the count-set method with one hundred million counts in 3D mode after CT transmission scan. For the evaluation of the image quality, we compared each results by using the NECR and SNR. Results: In the experiment 1, both the NECR and SNR were increased as radioactivity concentration getting increased. The NECR was shown as 53.7, 66.9, 91.4. and SNR was shown as 7.9, 10.0, 11.7. Both the NECR and SNR were increased in time-set method. But the count-set method's pattern was not similar with the time-set method. The NECR was shown as 53.8, 69.1, 97.8, and SNR was shown as 14.1, 14.7 14.4. The SNR was not increased in count-set method. In experiment 2, results of both the NECR and SNR were shown as 45.1, 70.6, 95.3, 115.6, 134.6, 162.2 and 7.1, 8.8, 10.6, 11.5, 12.7, 14.0. These results were shown similar patten with the experiment 1. Moreover, when the count-set method was applied, the NECR was shown as 42.1, 67.3, 92.1, 112.2, 130.7, 158.7, and SNR was shown as 15.2, 15.9, 15.6, 15.4, 15.5, 14.9. The NECR was increased but SNR was not shown same pattern. Conclusion: Increment of administered radioactivity improves the quality of image unconcerned with the pre-set method. However, NECR was not influenced by increment of total acquisition counts through simple increasing scan duration without increment of administered activity. In case of count-set method, the SNR was shown similar value despite of increment of radioactivity. So, the administered activity is more important than the scan duration. And we have to consider that evaluation of image quality using only SNR may not be appropriate.

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A Construction of the Principal Period-2 Component in the Degree-9 Bifurcation Set with Parametric Boundaries (9차 분기집합의 2-주기 성분의 경계방정식에 관한 연구)

  • Geum, Young-Bee
    • Journal of the Korea Academia-Industrial cooperation Society
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    • v.7 no.6
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    • pp.1421-1424
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    • 2006
  • By extending the Mandelbrot set for the complex polynomial $$M={c\in C\;:\; _{k\rightarrow\infty}^{lim}P_c^k(0)\;{\neq}\;{\infty}$$ we define the degree-n bifurcation set. In this paper, we formulate the boundary equation of a period-2 component on the main component in the degree-9 bifurcation set by parameterizing its image. We establish an algorithm constructing a period-2 component in the degree-9 bifurcation set and the typical implementations show the satisfactory result with Mathematica codes grounded on the analysis.

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Studies on Grazing Behaviour and Herbage Production by Different Grazing Systems in Timothy-Ochard Grassdominied Pasture (티머시-오처드그라스 우점초지에서 방목방법별 가축의 습성과 생산성에 관한 연구)

  • 신재순;신언익;신기준;이효원;김선구
    • Journal of The Korean Society of Grassland and Forage Science
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    • v.4 no.3
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    • pp.180-186
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    • 1984
  • From June, 1980 to October, 1982, this study was carried out to find an optimal grazing system on the timothy and orchardgrass-dominated pasture. Five different systems consisted of set stocking, modified set stocking, rotational grazing, 'wye college' system and zero grazing have been applied. The results obtained were as follow: 1. Herbage DM yield per ha with 'wye college' system, set stocking, modified set stocking, rotational grazing and zero grazing were 6936.7 kg,6794.3 kg, 6686.9 kg 6675.7 kg and 5083.4 kg respectively. Among treatments were not different in DM yield. 2. In herbage utilization, zero grazing was the highest than other. Zero Grazing, Rotational grazing, 'Wye college' system, Modified set stocking and set stocking was 89.3%, 70.8%, 64.4% and 46.1% respectively. 3. Daily intake per head with 'wye college' system was the highest than others and zero grazing was the lowest than others. 4. Daily gain with 'wye college' system, rotational grazing, modified set stocking, set stocking and zero grazing were 0.60kg, 0.55kg, 0.50kg, 0.43kg and 0.42 respectively. Among treatment, there was no significance. 5. Total weight gain per ha with 'wye college' system, rotational grazing, modified set stocking, zero grazing and set stocking were 339.5kg, 299.1kg, 253.3kg, 226.6kg and 222.2kg respectively. 6. Grazing time among treatments was not significant. 'Wye college' system spent the shortest time, 367.3 minutes and set stocking consumed the longest time, 422.1 minutes. 7. Daily grazing time by seasonal change with June, July, August, September and October was 304.9 min., 359.4 min., 437.9 min., 483.3 min. and 395.8 min., respectively. According to passing the season, grazing time was lengthened. 8. Grazing time for Korean native cow, native cow charolais and native cow holstein were not significant. Native sow charolais consumed the longest time, 457.0 min., whereas Korean native cow consumed the shortest time, 422.4 min..

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A Novel Histone Methyltransferase, Kodo7 Induces Histone H3-K9 Methylation and Mediates Apoptotic Cell Death

  • Kim, Sung-Mi;Seo, Sang-Beom
    • International Journal of Oral Biology
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    • v.31 no.3
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    • pp.81-86
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    • 2006
  • SET (Suppressor of variegation, Enhancer of zeste, and the Trithorax) domain-containing proteins are known to have methyltransferase activity at lysine residues of histone proteins. In this study, we identified a novel SET domain-containing protein from mouse and named Kodo7. Indeed, Kodo7 has methyltransferase activity at K9 residue of the H3 protein as demonstrated by a histone methyl-transferse activity assay using GST-tagged Kodo7. Confocal microscopy showed that Kodo7 is co-localized with histones in the nucleus. Interestingly, ectopic expression of Kodo7 by transient transfection induced cell death and treatment of the transfectants with a caspase-3 inhibitor, Ac-DEVD-AFC decreased Kodo7-induced apoptosis. These results suggest that Kodo7 induces apoptotic cell death through increased methylation of histones leading to transcriptional repression.

SET-VALUED QUASI VARIATIONAL INCLUSIONS

  • Noor, Muhammad Aslam
    • Journal of applied mathematics & informatics
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    • v.7 no.1
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    • pp.101-113
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    • 2000
  • In this paper, we introduce and study a new class of variational inclusions, called the set-valued quasi variational inclusions. The resolvent operator technique is used to establish the equivalence between the set-valued variational inclusions and the fixed point problem. This equivalence is used to study the existence of a solution and to suggest a number of iterative algorithms for solving the set-valued variational inclusions. We also study the convergence criteria of these algorithms.

Evaluation of Parthenocarpic Fruit Set in Lycopersicon esculentum Mill (토마토의 단위결과성 재료 탐색)

  • Kim, Ji-Kwang;Kim, Jin-Han;Yoon, Wha-Mo;Park, Kwon-Seo;Park, In-Hee;Im, Um-Ryang
    • The Journal of Natural Sciences
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    • v.11 no.1
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    • pp.99-103
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    • 1999
  • This study was carried out to use as the basic data for breeding by evaluating parthenocarpy with 12 tomato lines and 17 allied species. Fruit set of open pollination plots was over 90% in 11 lines(CLN430-85-13-5 etc), 9.1-50% in 10 lines(LA1306 etc.), and the rest no fruit set. Fruit set after emasculation resulted highly 51.4% in CLN431-85-13-12, 53.9% in CLN425-130-8-1, 66.7% in CLN435-185-4-9, and 72.2% in Ventura, respectively. But fruit set in other tomato lines resulted under 50% and 17 allied species(LA1306 etc) resulted no effect of fruit set. Fruits other emasculation had no seeds and fruits after open pollination had 10-70 seeds per fruit. This result of this work showed that 3 lines, CLN435-185-4-9, CLN425-130-8-1, and CLN431-85-13-12, resulted in good effectiveness on the evaluation of parthenocarpy in tomatoes.

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MRI Evaluation of Suspected Pathologic Fracture at the Extremities from Metastasis: Diagnostic Value of Added Diffusion-Weighted Imaging

  • Sun-Young Park;Min Hee Lee;Ji Young Jeon;Hye Won Chung;Sang Hoon Lee;Myung Jin Shin
    • Korean Journal of Radiology
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    • v.20 no.5
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    • pp.812-822
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    • 2019
  • Objective: To assess the diagnostic value of combining diffusion-weighted imaging (DWI) with conventional magnetic resonance imaging (MRI) for differentiating between pathologic and traumatic fractures at extremities from metastasis. Materials and Methods: Institutional Review Board approved this retrospective study and informed consent was waived. This study included 49 patients each with pathologic and traumatic fractures at extremities. The patients underwent conventional MRI combined with DWI. For qualitative analysis, two radiologists (R1 and R2) independently reviewed three imaging sets with a crossover design using a 5-point scale and a 3-scale confidence level: DWI plus non-enhanced MRI (NEMR; DW set), NEMR plus contrast-enhanced fat-saturated T1-weighted imaging (CEFST1; CE set), and DWI plus NEMR plus CEFST1 (combined set). McNemar's test was used to compare the diagnostic performances among three sets and perform subgroup analyses (single vs. multiple bone abnormality, absence/presence of extra-osseous mass, and bone enhancement at fracture margin). Results: Compared to the CE set, the combined set showed improved diagnostic accuracy (R1, 84.7 vs. 95.9%; R2, 91.8 vs. 95.9%, p < 0.05) and specificity (R1, 71.4% vs. 93.9%, p < 0.005; R2, 85.7% vs. 98%, p = 0.07), with no difference in sensitivities (p > 0.05). In cases of absent extra-osseous soft tissue mass and present fracture site enhancement, the combined set showed improved accuracy (R1, 82.9-84.4% vs. 95.6-96.3%, p < 0.05; R2, 90.2-91.1% vs. 95.1-95.6%, p < 0.05) and specificity (R1, 68.3-72.9% vs. 92.7-95.8%, p < 0.005; R2, 83.0-85.4% vs. 97.6-98.0%, p = 0.07). Conclusion: Combining DWI with conventional MRI improved the diagnostic accuracy and specificity while retaining sensitivity for differentiating between pathologic and traumatic fractures from metastasis at extremities.

THE FIXED POINT INDEX FOR ACCRETIVE MAPPINGS WITH K-SET CONTRACTION PERTURBATIONS IN CONES

  • Chen, Y.Q.;Ha, K.S.;Cho, Y.J.
    • Journal of the Korean Mathematical Society
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    • v.34 no.1
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    • pp.237-245
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    • 1997
  • The fixed point index plays an important role in solving the positive solutions of nonlinear equations in ordered Banach spaces ([7], [10], [11], [14], [15]). Many authors have studied the existence problems of positive solutions of nonlinear equations for nonlinear mappings ([1]-[5], [7], [9], [10], [14], [15]).

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Clinical Outcome of Elective Single Embryo Transfer Compared to Elective Double Embryo Transfer Performed at the Cleavage Stage (2개 대비 1개의 난할기 선발배아 이식에 따른 임상 결과)

  • Kang, Sang-Min;Lee, Sang-Won;Jeong, Hak-Jun;Chae, Soo-Jin;Yoon, San-Hyun;Lim, Jin-Ho;Lee, Seong-Goo
    • Clinical and Experimental Reproductive Medicine
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    • v.37 no.4
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    • pp.349-359
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    • 2010
  • Objective: This study was performed to compare the clinical outcome of elective single embryo transfer (eSET) performed at the cleavage stage to that of elective double embryo transfer (eDET). Methods: Of the women less than 36 years old who visited Daegu Maria from January 2008 to April 2009, the only women (n=330) with more than 8 mm of endometrial thickness and at least one good quality embryo, who were treated with GnRH agonist long protocol, were included in this study. After information about complications that can arise by multiple embryo transfer, either eSET or eDET was conducted by their request (167 and 163, respectively).Results: The implantation rate of eSET group was significantly higher than that of eDET group (53.9% vs. 40.2%, p<0.01). The twin pregnancy rate of eSET group was significantly lower than that of eDET group (1.1% vs. 32.3%, p<0.001). However, there were no significant differences between two groups in the clinical pregnancy (53.3% vs. 60.7%, p=0.172), ongoing pregnancy (47.3% vs. 54.6%, p=0.185) and live birth rates (44.9% vs. 50.9%, p=0.275). The number of the surplus embryos which developed to the blastocyst stage and cryopreserved at that stage was significantly higher in eSET group than that of eDET group ($3.2{\pm}2.6$ vs. $2.1{\pm}2.4$, p<0.001). Conclusion: These results suggest that eSET should reduce significantly the multiple baby pregnancy without decreasing the whole pregnancy rate in women with less than 36 years old.