• Title/Summary/Keyword: MO calculation

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Linear Free Energy Relationship on the Phosphorylation of Acetylcholinesterase by Insecticidal O,O-Diethylphenylphosphate Derivatives (살충성(殺蟲性) O,O-Diethylphenylphosphate유도체(誘導體)들에 의(依)한 Acetylcholinesterase의 Phosphorylation에 미치는 자유(自由)에너지 관계(關係))

  • Sung, Nack-Do
    • Korean Journal of Agricultural Science
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    • v.11 no.1
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    • pp.176-181
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    • 1984
  • Linear free energy relation ship(LFER) on the insecticidal activity of O,O-diethylphenylphosphate (A) and 3,5-dimethylphenyl-O,O-diethylphosphate (B) derivatives were studied by EHT MO calculation method and regression analysis method. LFER between varying substituent constants and $pI_{50}$ constants of phosphates, (A) & (B) were calculated with applying Hammett, Okamoto-Brown, Taft and Swain-Lupton's DSP equations;percent resonance effect(R) and field effect(F) of (A) were %R=33.5 & %F=66.5 and also that of (B) were %R=2 & %F=98, respectively. On the basis of above findings, the insecticidal activities were similar for both (A) and (B), but (B) have larger field and inductive contribution than (A), due to the 3,5-dimethyl group of (B).

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Kinetics and Mechanism of Hydrolysis of Insecticidal $O,O-diethyl-{\alpha}-cyanobenzylideneamino-oxyphosphorothiate\;(Volaton^{\circledR})$ (살충성 $O,O-Diethyl-{\alpha}-cyanobenzylideneamino-oxyphosphorothioate\;(Volaton^{\circledR})$의 가수분해 반응메카니즘)

  • Sung, Nack-Do;Kim, Hyune-Yi;Park, Cheon-Kyu
    • Applied Biological Chemistry
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    • v.37 no.2
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    • pp.124-129
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    • 1994
  • The rate of hydrolysis of insecticidal $O,O-diethyl-{\alpha}-cyanobenzylideneamino-oxyphosphorothioate\;(Volaton^{\circledR})$ has been studied in 25% (v/v) aqueous dioxane. On the basis of solvent effect (pH 6.0; m=0.21, n=1.55, pH 12.0; m=0.42, n=3.14 & $|m|{\ll}|l|$), general base catalysis, hydrolysis product analysis, calculation of molecular orbital (MO) and rate equation, it may be concluded that the hydrolysis of Volaton proceeds through the $A_{AC}2$ mechanism via trigonal bipyramidal $(sp^3d^2)$ intermediate below pH 7.0, while above pH 9.0 the hydrolysis proceeds through the $B_{AC}2$ mechanism. Hydrolysis reactivity of Volaton depends on positive charge strength $(p{\gg}{\alpha}C_2)$ rather than steric hindrance. In the range between pH 7.0 and pH 9.0, these two reactions occur competitively.

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Development and Performance Assessment of the Nakdong River Real-Time Runoff Analysis System Using Distributed Model and Cloud Service (분포형 모형과 클라우드 서비스를 이용한 낙동강 실시간 유출해석시스템 개발 및 성능평가)

  • KIM, Gil-Ho;CHOI, Yun-Seok;WON, Young-Jin;KIM, Kyung-Tak
    • Journal of the Korean Association of Geographic Information Studies
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    • v.20 no.3
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    • pp.12-26
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    • 2017
  • The objective of this study was to develop a runoff analysis system of the Nakdong River watershed using the GRM (Grid-based Rainfall-runoff Model), a physically-based distributed rainfall-runoff model, and to assess the system run time performance according to Microsoft Azure VM (Virtual Machine) settings. Nakdong River watershed was divided into 20 sub-watersheds, and GRM model was constructed for each subwatershed. Runoff analysis of each watershed was calculated in separated CPU process that maintained the upstream and downstream topology. MoLIT (Ministry of Land, Infrastructure and Transport) real-time radar rainfall and dam discharge data were applied to the analysis. Runoff analysis system was run in Azure environment, and simulation results were displayed through web page. Based on this study, the Nakdong River real-time runoff analysis system, which consisted of a real-time data server, calculation node (Azure), and user PC, could be developed. The system performance was more dependent on the CPU than RAM. Disk I/O and calculation bottlenecks could be resolved by distributing disk I/O and calculation processes, respectively, and simulation runtime could thereby be decreased. The study results could be referenced to construct a large watershed runoff analysis system using a distributed model with high resolution spatial and hydrological data.

Evaluation of Skin Dose of Intensity Modulated Radiation Therapy in Breast Cancer Patients (유방암환자의 세기조절방사선치료에서 피부선량 평가)

  • Kim, Sung-Kyu;Kim, Myung-Se;Yun, Sang-Mo
    • Progress in Medical Physics
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    • v.18 no.3
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    • pp.167-171
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    • 2007
  • In the case of radiotherapy following breast conservation therapy for breast cancer patients, the characteristic of skin dose was investigated in the treatment of intensity modulated radiation therapy (IMRT) for breast cancer patients by comparing and analysing entrance skin dose irradiated during radiotherapy using tangential technique radiotherpy, and IMRT. The calculation dose irradiated to breast skin was compared with TLD measurement dose in treatment planning by performing the two methods of radiotherapy using tangential technique, and IMRT in treatment planning equipment. The skin absorbed dose was measured to pass a nipple by spacing of 1 cm distance from center to edge of body. In the radiotherapy of tangential technique, for the irradiation of 180 cGy to PTV, the calculation dose was ranged from 103.5 cGy to 155.2 cGy, measurement dose was ranged from 107.5 cGy to 156.2 cGy, and skin dose in the center was maximum 1.45 times more irradiated than that in the edge. In the IMRT, for the irradiation of 180 cGy to PTV, the calculation dose was ranged 9.8 cGy at 80.2 cGy, measurement dose was ranged 8.9 cGy at 77.2 cGy, and skin dose in the center was maximum 0.23 times less irradiated than that in the edge. IMRT was more effective for skin radiation risks because radiation dose irradiated to skin in IMRT was much less than that in radiotherapy of tangential field technique.

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Development of 3D Dynamic Numerical Simulation Method on a Soil-Pile System (지반-말뚝 시스템에 대한 3차원 동적 수치 모델링 기법 개발)

  • Kim, Seong-Hwan;Na, Seon-Hong;Han, Jin-Tae;Kim, Sung-Ryul;Sun, Chang-Guk;Kim, Myoung-Mo
    • Journal of the Korean Geotechnical Society
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    • v.27 no.5
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    • pp.85-92
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    • 2011
  • The dynamic behavior of piles becomes very complex due to soil-pile dynamic interaction, soil non-linearity, resonance phenomena of soil-pile system and so on. Therefore, the proper numerical simulation of the pile behavior needs much effort and calculation time. In this research, a new modeling method, which can be applied to the conventional finite difference analysis program FLAC 3D, was developed to reduce the calculation time. The soil domain in this method is divided into a near-field region and a far-field region, which is not influenced by the soil-pile dynamic interaction. Then, the ground motion of the far-field is applied to the boundaries of the near-field instead of modeling the far-field region as finite meshes. In addition, the soil non-linearity behavior is modeled by using the hysteretic damping model, which determines the soil tangent modulus as a function of shear strain and the interface element was applied to simulate the separation and slip between the soil and pile. The proposed method reduced the calculation time by as much as one third compared with a usual modeling method and maintained the accuracy of the calculated results. The calculated results by the proposed method showed a good agreement with the prototype pile behavior, which was obtained by applying a similitude law to the 1-g shaking table test results.

Absorbed Dose Determination for a Biological Sample Irradiated by Gamma Rays from a Cs-137 Source (Cs-137 감마선에 대한 생물학 연구용 시료의 흡수선량 결정에 관한 연구)

  • Jeong, Dong-Hyeok;Kim, Jeung-Kee;Yang, Kwang-Mo;Ju, Min-Su;Kim, Min-Young;Lee, Chang-Yeol;Kim, Jin-Ho
    • Progress in Medical Physics
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    • v.22 no.3
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    • pp.124-130
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    • 2011
  • In this study the dosimetric evaluation for a biological sample irradiated by gamma rays from Cs-137 irradiator (Gamma Irradiator, Chiyoda Technol Co., Japan) was performed for radiobiological experiment. A spherical water with a diameter of 3 cm was assumed as a biological sample. The absorbed dose were determined by the air kerma based dosimetric calculation system. The theoretical and Monte Carlo calculations (MCNPX) were performed and compared to evaluate measured air kerma and determined absorbed dose respectively. As a result of comparison with theoretical calculation, the measured air kerma was in good agreement within 3.1% at the distance of 100 and 200 cm from the source. In comparison with Monte Carlo results the determined absorbed dose along the central axis was in good agreement within 1.9% and 3.7% at 100 cm and 200 cm respectively. Although the preliminary results were obtained in this study these results were used as a basis of dosimetric evaluation for radiobiological experiment. Extended study will be performed to evaluate the dose in various conditions of biological samples.

Molecular Orbital Interpretation on Antitumor Activity of trans-Palladium(Ⅱ) Complexes by Geometrical Structure of Ligands (Ⅰ) (리간드의 기하학적 구조에 의한 trans-팔라듐(Ⅱ) 착물의 항암활성에 관한 분자궤도함수론적 해석 (Ⅰ))

  • Song, Young Dae;Park, Byung Kak
    • Journal of the Korean Chemical Society
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    • v.39 no.4
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    • pp.244-251
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    • 1995
  • The palladium(II) complexes(where, [Pd(L)2X2], L=isoxazole(isox), 3,5-dimethylisoxazole(3,5-diMeisox), 3-methyl, 5-phenylisoxazole(3-Me, 5-Phisox), and 4-amino, 3,5-dimethylisoxazole(4-ADI); X=Cl, Br] with isoxazole and its derivatives are investigated on antitumor activity by EHMO calculation. It is found that the net charge of the two halogen atoms in trans-isomers are greater than those in cis-ones, indicating that ionic character of Pd-X bond in trans-isomers is greater than that of cis-ones, and so dissociation of Cl- ion is easier than that of Br- ion in aqueous solution in body. Furthermore, it is found that the ${\sigma}MO$ energy of Pd(dx2-y2)-X(px) bond $(E{\sigma}(Pd-X))$ is higher than that of Pd(dx2-y2)-N(px) bond $(E{\sigma}(Pd-N))$ without exception, about all the complexes, and also the $E{\sigma}(Pd-X)$ of trans-isomers is higher than that of cis-isomers. From the above facts, the degree of dissociation in Pd-X bond would be related to antitumor activity. In fact, the linear equation of correlation coefficient 0.96 is fairly established between ${\Delta}E{\sigma}(N-X)(E\sigma(Pd-N)-E{\sigma}(Pd-X))$ and inhibitory activity coefficient, logIA.

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A Dynamic Method for Boundary Conditions in Lattice Boltzmann method

  • Suh, Yong-Kweon;Kang, Jin-Fen;Kang, Sang-Mo
    • Proceedings of the KSME Conference
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    • 2007.05b
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    • pp.2797-2802
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    • 2007
  • It has been confirmed that implementation of the no-slip boundary conditions for the lattice-Boltzmann method play an important role in the overall accuracy of the numerical solutions as well as the stability of the solution procedure. We in this paper propose a new algorithm, i.e. the method of the dynamic boundary condition for no-slip boundary condition. The distribution functions on the wall along each of the links across the physical boundary are assumed to be composed of equilibrium and nonequilibrium parts which inherit the idea of Guo's extrapolation method. In the proposed algorithm, we apply a dynamic equation to reflect the computational slip velocity error occurred on the actual wall boundary to the correction; the calculated slip velocity error dynamically corrects the fictitious velocity on the wall nodes which are subsequently employed to the computation of equilibrium distribution functions on the wall nodes. Along with the dynamic selfcorrecting process, the calculation efficiently approaches the steady state. Numerical results show that the dynamic boundary method is featured with high accuracy and simplicity.

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A Case Study on Activity-Based Costing for a hospital (전통적 원가계산과 활동기준 원가계산의 비교연구)

  • Jung, Yong-Mo;Yang, Dong-Hyun;Lee, Yong-Chul;Leem, Bock-Hee
    • Korea Journal of Hospital Management
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    • v.10 no.1
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    • pp.25-47
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    • 2005
  • This study was purposed to find out the difference of the accounting of practical cost between the ABC system and the traditional costing system applied in a hospital, to verified general effect of ABC. Methods: This case study deals with the method of calculation, the cost information that is produced at K hospital in Busan. To examine ABC system and traditional costing system, applying them to the clinical pathology, radiology, physics in K hospital. Results: As a result of costing analysis, it is showed maximum difference of 50% between ABC and traditional cost. compared in revenue center, it occurs the difference of 15% of them. considering the result, it is confirmed that ABC could be used as a means to offer more precise information. therefore, ABC makes possible to produce precise costing information and grasp the driver of cost, and it is possible to reduce cost effectively. Conclusion: ABC provide six benefits: (1) more accurate of service delivered (2) inproved pricing and contracting strategies (3) improved management decision making capability (4) greater ease of determining relevant costs (5) reduced nonvalue added costs.

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The Electronic Structure and Stability of the Heterofullerene :C(60-2x)(BN)x

  • Yee, Kyeong-Ae;Yi, Hong-Suk;Lee, Sang-San;Kang, Sung-Kwon;Song, Jin-Soo;Seong, See-Yearl
    • Bulletin of the Korean Chemical Society
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    • v.24 no.4
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    • pp.494-498
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    • 2003
  • The transition from aromatics to heteroaromatics is very attractive since it provides an extremely large structural variety, the chemical functionality as well as the possibilities for electronic tuning of the fullerene properties. A synthesis of heterofullerenes in macroscopic quantities is unknown however the spectrometric detection of $C_{59}B$ has been reported. The electronic structures of $C_{(60-2x)}(BN)_x$ systems, isoelectronic with $C_{60}$ have been explored by Extended Hukel, AM1 and ab initio methods. The polyhedral assembly energy are 7.7 kcal greater than $C_{60}$ when one B-N unit is substituted with C-C unit. The assembly energies are getting bigger if more B-N unit is introduced. We focus on HOMO-LUMO energy gap and the stability effects in $C_{(60-2x)}(BN)_x$ with different compositions of $(BN)_x$ moiety. The bonding properties of the substituent atoms were investigated in detail.