• Title/Summary/Keyword: Binding parameters

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Sputtering of traget materials by the ion scattering monte carlo calculation (이온 산란 몬테칼로 계산에 의한 시료 물질의 스퍼터링)

  • 김영삼;이상석;김영권;최은하;조광섭
    • Journal of the Korean Vacuum Society
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    • v.8 no.1
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    • pp.55-62
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    • 1999
  • Monte Carlo ion scattering program is improved with the single scattering methods where the total cross section and the mean free path are calculated as a function of atomic density during ion scattering in matter. The relations among the parameters of incident ions and substrate materials are investigated to the sputtering phenomena. The sputtering yield has been analyzed with the dependence on the incident ion species and energy, incident angle, and surface binding energy. The energy distribution of sputtered particles is discussed.

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Investigation of the Binding Affinity between Styrylquinoline Inhibitors and HIV Integrase Using Calculated Nuclear Quadrupole Coupling Constant (NQCC) Parameters (A Theoretical ab initio Study)

  • Rafiee, Marjan A.;Partoee, Tayyebe
    • Bulletin of the Korean Chemical Society
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    • v.32 no.1
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    • pp.208-212
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    • 2011
  • In this work, the calculated nuclear quadrupole coupling constants of $^{17}O$ in some styrylquinoline conformers were presented. The calculations were carried out to find the relationships between the charge distribution of styrylquinolines and their pharmaceutical behavior and to explore the differences among the electronic structures of some conformers of these potent HIV IN inhibitors. Furthermore, the HIV IN inhibitory of R1 and R2 rotamers was compared. On the basis of our results: - Charge density on oxygen atoms of carboxyl moiety has a dominant role in the drug activity. - The a conformer in which a divalent hydrogen atom is a link, has more capability in antiviral drug treatment. - The R1 conformer, as a $Mg^{+2}$ chelating agent, is better than R2 conformer and thus it is more inhibitor of HIV IN.

Electrochemical Investigation of Animal Tissue Embedded Biosensor Bound with Ethylene-Propylene Rubber

  • Yoon, Kil-Joong
    • Bulletin of the Korean Chemical Society
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    • v.31 no.10
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    • pp.2913-2917
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    • 2010
  • When rubber dissolved in toluene was used as a binding material of graphite powder, the mechanical robustness of the carbon paste was guaranteed by the fast volatility of the solvent immediately after electrode construction. This characteristic of the rubber solution met qualifications for practical use of carbon paste electrodes and enabled the design of a new enzyme electrode bound with EPDM. In order to confirm whether the electrode shows quantitative electrochemical behaviors or not, its kinetic parameters, e. g. the symmetry factor (0.2), the exchange current density ($3.66\;{\mu}A/cm^2$), the capacity of the double layer ($2.0{\times}10^{-5}\;F$), the Michaelis constant ($4.39{\times}10^{-3}\;M$), the diffusion coefficient of substrate ($2.58{\times}10^{-12}\;cm^2/sec$), the time constant (0.018 sec) and other factors were investigated.

A Geometrical Structural Model of 2:1 Trioctahedral Clay Minerals (2:1 삼팔면체 점토광물의 기하학적 구조모델)

  • 유재영
    • Journal of the Mineralogical Society of Korea
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    • v.4 no.2
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    • pp.90-98
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    • 1991
  • This study introduces a new structural model of 1M 2:1 trioctahedral clay minerals or, more generally, 2:1 trioctahedral phyllosilicates. The structural model requires only the chemical formulae of the clay minerals as an input and uses the regression relation (Radoslovich, 1962) to calculate the a- and b-dimensions of the phyllosilicates with the given chemical formulae. The atomic coordinates of the constituent atoms are geometrically calculated for C2/m space group under the assumption that the interatomic distances are constant. To determine the c-dimension, this study calculates the binding energies of 1M 2:1 trioctahedral phyllosilicates as a function of d(001) and find the minimum energy producing d(001). The structural model generates the cell dimensions, interaxial angles, interatomic distances, octahedral, tetrahedral and interlayer thickness, polyhedron deformation angles and atomic coordinates in the unit cell. The simulated structural parameters of phlogopite and annite are very close to the reported data by Hazen and Burnham (1973), suggesting that the structure simulation using only the chemical formule is successful, and thus, that the structural model of this study overcomes the difficulties in the previous models by other investigators.

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Preparation, Structure, and Photoemission Studies on the High Temperature Superconductor $YBa_2Cu_{3-x}Ni_xO_{7-{\delta}}$

  • Choy, Jin-Ho;Choe, Won-Young
    • Bulletin of the Korean Chemical Society
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    • v.11 no.5
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    • pp.379-383
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    • 1990
  • $YBa_2Cu_{3-x}Ni_xO_{7-{\delta}}$, with x = 0.05, 0.2, 0.4, 0.7 and 1.0 had been prepared by the thermal decomposition of corresponding nitrates. Among them, the sample with x = 0.05 shows above-liquid-$N_2$ temperature superconductivity with $T_c$ of 88.7K. According to the X-ray diffraction analysis, its crystal symmetry was estimated as orthorhombic with the lattice parameters of a = 3.866${\AA}$, b = 3.893${\AA}$, c = 11.715${\AA}$. The chemical composition of the sample was determined by electron probe microanalysis and the chemical composition around its grain boundaries was carefully studied by the X-ray line scanning technique. From the observed binding energy of Ni-$2p_{3/2}$ orbital electron (B.E. = 853 eV) measured by X-ray photoelectron spectroscopy, the valency state of nickel stabilized in $YBa_2Cu_{2.95}Ni_{0.05}O_{7-{\delta}}$ oxide lattice could be determined to be Ni(II).

Effects of Custom Nutrition Education on Dietary Intakes and Clinical Parameters in Patients Diagnosed with Iron Deficiency Anemia (맞춤형 영양교육이 철결핍성 빈혈환자의 임상 지표 및 영양섭취 상태에 미치는 효과)

  • Kim, Hye-Jin;Mok, Hee-Jung;Hong, Jeong-Im;NamGung, Sin-A
    • Journal of the Korean Dietetic Association
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    • v.18 no.1
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    • pp.72-80
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    • 2012
  • This study examined the effects of custom nutrition education on dietary intakes and clinical parameters in patients diagnosed with iron deficiency anemia. A total of 34 patients visited the anemia clinic of Yeouido St. Mary's Hospital. Among these, only 16 patients were available for follow-ups. A follow-up was conducted by a clinical dietitian 2 months from the first nutrition education session. Patients were all women. For custom nutrition education, we investigated anthropometric data, dietary assessment (24 hr-recall, FFQ), and self-recognized anemic symptoms. Weight did not show a significant difference but hemoglobin, hematocrit (P<0.01), serum iron, and serum ferritin (P<0.05) were significantly increased after the nutrition education. Serum total iron binding capacity was significantly decreased (P<0.01). Self-recognized symptoms such as dizziness, fatigue (P<0.001), shortness of breath, headache (P<0.01), brittle nails, and sore tongue (P<0.05) were significantly improved. Daily intakes of protein (P<0.05), total iron (P<0.01), and animal iron (P<0.001) were significantly increased. A significantly negative correlation was observed between current serum iron and the intake of carbohydrates, fat, or phosphorus (P<0.05). But current serum ferritin showed a significantly positive correlation with the frequency of intake of meat, poultry, and fish. It could be concluded that the custom nutrition education might be effective on quality of diet as well as iron status and it might also improve the clinical parameters in patients diagnosed with the iron deficiency anemia.

Effects of Nutrition Counseling on Quality of Diet, Iron Status and Hematic Parameters in College Women Who Have Self-Recognized Anemic Symptoms (빈혈 자각증상이 있는 여대생에서 영양상담이 식사의 질, 철분 영양상태 및 혈액학적 지표에 미치는 영향)

  • Jeong, Sook-Hyun;Park, Jin-Hee;Lee, Hye-Ok;Cho, Ryo-Won
    • Korean Journal of Community Nutrition
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    • v.12 no.1
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    • pp.68-79
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    • 2007
  • Iron deficiency is the most common nutritional problem that affects people of all ages in both industrialized and developing countries. Especially, college women are the target population for dietary iron deficiency. Recent study showed that the nutritional status of college women was poor because of insufficient food consumption and repeatabled weight reduction. The purpose of this study was to investigate the effects of nutrition counseling on the diet quality, nutritional status of iron and hematic parameters in college women who have self-recognized anemic symptoms. Anthropometric and dietary assessments as well as blood analysis, were carried out before and after the 8 weeks of nutrition counseling. During the experimental period, the 31 subjects were given nutrition education by a clinical dietitian. Nutrition counseling consisted of pathology of anemia, nutrition information for iron deficient anemia, diet information of balanced meals and menu choices for eating out. As a result, the frequencies of consumption of legumen and vegetables significantly increased after nutrition counseling(p<0.05). Daily intakes of protein, especially animal protein, vitamin E, niacin, heme iron, and zinc significantly increased(p<0.05). After nutrition counseling, some self-reported clinical symptoms such as 'dizziness', 'fatigue', 'short of breath', 'headache', 'sleeplessness', and 'beating heart' were significantly improved. Serum levels of transferrin(p<0.01) and total iron binding capacity levels(p<0.05) significantly increased. It could be concluded that the 8 weeks of nutrition counseling might be effective on quality of diet as well as iron status and it might also improve the some hematic parameters in college women who have self-recognized anemic symptoms.

HYPERSPECTRAL IMAGERY AND SPECTROSCOPY FOR MAPPING DISTRIBUTION OF HEAVY METALS ALONG STREAMLINES

  • Choe, Eun-Young;Kim, Kyoung-Woong;Meer, Freek Van Der;Ruitenbeek, Frank Van;Werff, Harald Van Der;Smeth, Boudewijn De
    • Proceedings of the KSRS Conference
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    • 2007.10a
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    • pp.397-400
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    • 2007
  • For mapping the distribution of heavy metals in the mining area, field spectroscopy and hyperspectral remote sensing were used in this study. Although heavy metals are spectrally featureless from the visible to the short wave infrared range, possible variations in spectral signal due to heavy metals bound onto minerals can be explained with the metal binding reaction onto the mineral surface. Variations in the spectral absorption shapes of lattice OH and oxygen on the mineral surface due to the combination of heavy metals were surveyed over the range from 420 to 2400 nm. Spectral parameters such as peak ratio and peak area were derived and statistically linked to metal concentration levels in the streambed samples collected from the dry stream channels. The spatial relationships between spectral parameters and concentrations of heavy metals were yielded as well. Based on the observation at a ground level for the relationship between spectral signal and metal concentration levels, the spectral parameters were classified in a hyperspectral image and the spatial distribution patterns of classified pixels were compared with the product of analysis at the ground level. The degree of similarity between ground dataset and image dataset was statistically validated. These techniques are expected to support assessment of dispersion of heavy metal contamination and decision on optimal sampling point.

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Comparative Study on the Micellization of SDS/Brij 30, DBS/Brij 30, and SDS/DBS Mixed Surfactant Systems in Pure Water (순수 물에서 SDS/Brij 30, DBS/Brij 30 및 SDS/DBS 혼합계면활성제의 미셀화에 대한 비교연구)

  • Lee, Byung-Hwan;Park, In-Jung
    • Journal of the Korean Chemical Society
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    • v.55 no.3
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    • pp.379-384
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    • 2011
  • The critical micelle concentration (CMC) and the counter ion binding constant (B) for the mixed micellizations of DBS (sodium dodecylbenzenesulfonate), SDS (sodium dodecylsulfate), and Brij 30 (polyoxyethylene(4) lauryl ether) at $25^{\circ}C$ in pure water were determined by the use of electric conductivity and surface tension measuring methods. Various thermodynamic parameters ($X_i,\;{\gamma}i,\;C_i,\;a_i^M,\;{\beta}$, and ${\Delta}H_{mix}$) were calculated and compared with each other mixed surfactant system by means of the equations derived from the nonideal mixed micellar model. The results show that the SDS molecule interacts more strongly with Brij 30 molecule than DBS molecule and that the SDS/Brij 30 mixed surfactant system has the greatest negative deviation from the ideal mixed micellar model and the SDS/DBS mixed system has followed almost the ideal mixed micellar model.

Thermodynamic Study on the Micellar Properties of TTAB/Brij 35 Mixed Surfactant Systems (TTAB/Brij 35 혼합계면활성제의 미셀화에 대한 열역학적 연구)

  • Gil, Han-Nae;Lee, Byung-Hwan
    • Journal of the Korean Chemical Society
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    • v.51 no.2
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    • pp.129-135
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    • 2007
  • The critical micelle concentrations (CMC) and the counter ion binding constants (B) in a micellar state of the mixed surfactant systems of Tetradecyltrimethylammonium bromide (TTAB) with Polyoxyethylene(23) lauryl ether (Brij 35) in water were determined as a function of α1 (the overall mole fraction of TTAB) by the use of electric conductivity method and surface tensiometer method from 15 oC to 35 oC. Values of thermodynamic parameters (ΔGom, ΔHom, and ΔSom) for the micellization of TTAB/Brij 35 mixtures were calculated and analyzed from the temperature dependence of CMC values. The results say that the measured values of ΔGom are all negative at the whole measured condition but the values of ΔSom and ΔHom are positive or negative, depending on the measured temperature and α1.