• 한국대기환경학회지
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• 제12권2호
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• pp.167-177
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• 1996

To investigate the source-receptor relationships aerosol model has been used to simulate the distribution behavior of the yellow sand. Data for meteorological fields were obtained by Meso-scale Analysis and Prediction Model System/Seoul National University (MAPMS/SNU) for five days (10-14 April 1988). To obtain the distributions of concentration of yellow sand,the aerosol model has been modified to allow quantifications of relative concentration distributions of yellow sand. Source regions of yellow sand were delineated by soil maps of China and emission rate as a function of wind stress(Westphal et al., 1987). Using 3-dimensional wind fields the backward trajectories from 3 receptor grids at the layer of .sigma. =0.95, 0.9, 0.85, 0.8 were calculated. In order to facilitate quantitative assessment of source-receptor relationships, it was assumed that the perturbations in along-trajectory and cross-trajectory proceed linearly with time, in accord with Gaussian distribution characteristics. On the basis of this assumption, the probability fields were calculated from every grid point with source strength 1. Using these probability fields and emission retes, the potential contributions of upstream sources along the trajectories were estimated. The results of this study indicate that the application of trajectory modeling is useful in investigating the quantitative relationship between source and receptor regions.

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1051-1054
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• 2013

Closo-carborane has been considered as an efficient boron-carrier for boron neutron capture therapy (BNCT) and an attractive surrogate of lipophilic phenyl or cyclohexyl ring in drug design. Despite a great number of carborane-containing ligands have been synthesized and evaluated, molecular modeling studies of carborane ligands with macromolecules have been rarely reported. We herein describe a facile docking and scoring-function strategy of 16 carborane ligands with an estrogen receptor by using the commercial Gaussian, Chem3D Pro and Discovery Studio (DS) computational programs. Docked poses of the carborane ligands in silico exhibited similar binding modes to that of the crystal ligand in the active site of estrogen receptor. Score analysis of the best docked pose for each ligand indicated that the Ligscore1 and the Dockscore have a moderate correlation with in vitro biological activity. This is the first report on the scoring-correlation studies of carborane ligands with macromolecules. The integrated Gaussian-DS approach has a potential application for virtual screening, De novo design, and optimization of carborane ligands in medicinal chemistry.

• 한국대기환경학회지
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• 제24권1호
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• pp.100-107
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• 2008

The objective of this study was to quantitatively estimate PM-10 source contribution in Gumi City, Korea. Ambient PM-10 samples were collected by a high volume air sampler, which operated for 84 different days with a 24-h sampling basis, from June 14,2001 though May 19, 2003. The filter samples were analyzed for determining 13 inorganic elements, 3 anions, and a total carbon. The study has intensively applied a receptor model, the PMF (Positive Matrix Factorization) model. The results from PMF modeling indicated that a total of seven sources were independently identified and each source was contributed to the ambient Gumi City from secondary sulfate (34%), motor vehicle (26%), soil relation (5%), field burning (3%), industrial relation (3%), secondary nitrate (22%), and incinration (7%) in terms of PM-10 mass, respectively.

• 한국대기환경학회지
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• 제19권6호
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• pp.789-803
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• 2003

The purpose of this study is to compare the usefulness between Gaussian dispersion model and receptor model with the experimental result of the dispersion tracing of the particulate pollutants from Taean coal-fired power plants. For this purpose, the component analysis of the collected PM 10 samples was performed. In order to trace the pollution sources, factor analysis was done with the result of the component analysis. As a result of the correlativity analysis of the fifteen power plants' profiles offered by US EPA, the correlativity of No.11202 source profile showed highest rate up to 84.5%. Thus it was adopted as proper one and the contribution rate by each pollution source was calculated by Chemical Mass Balance (CMB)-8 model. The contribution rate, which was the effect rate of the power plants on each measuring point, were calculated with a range of 24∼52％ and the standard error was below 0.9 $\mu\textrm{g}$/㎥. This indicates the selection of the source profile was appropriate. Also, the concentrations of each point were calculated by the ISCST3 which is suggested by US EPA as one of the regulatory Gaussian dispersion model. The calculation result showed that the predicted concentration was 50∼58 $\mu\textrm{g}$/㎥, comparing with the measured result of 9∼65 $\mu\textrm{g}$/㎥. It was found that the concentration calculated by ISCST3 was underpredicted. It was thought that the receptor model was more favorable than the Gaussian dispersion model in estimating the effect of the particulate matter on a certain receptive point.

• 한국대기환경학회지
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• 제17권2호
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• pp.133-145
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• 2001

The receptor modeling is one of the statistical methods to achieve reasonable air pollution strategies. The pur-pose of this study was to survey the concentration variability oi inorganic elements and ionic species in the PM-10 particles, to qualitatively characterize emission sources by an advanced algorithm called positive matrix factoriza-tion(PMF) as a receptor model that can strictly provide results in every loading matrix. A total of 254 samples was collected by a PM-10 high volume air sampler from Mar. 1997 to Feb. 1998 in Kyung Hee University at Suwon Campus. Fourteen chemical species(Zn, Cu, Fe, Pb, Al, Mn, $Na^{+}$, NH$_4$+, $K^{+}$, $Mg^{2+}$, $Ca^{2+}$, $SO_4^{2-}$, $NO_{3}^{-}$, and $Cl^{-}$) were determined by AAS and IC methods. The study results showed that the average monthly concentration of PM-10 particles were 86.3$\mu\textrm{g}$/$\textrm{m}^3$ in March (maximum) and 28.5$\mu\textrm{g}$/$\textrm{m}^3$ in August(minimum), respectively. The concentrations of Na+, NH$_4$+, $K^{+}$ and $Cl^{-}$ in winter, $Mg^{2+}$, $Ca^{2+}$ and $NO_{3}^{-}$, in spring, and $SO_4^{2-}$ in summer showed the largest peak concentration for the respective season. Through and app-lication of a PMF program of Pm-10 concentration data of Suwon, 9 sources were qualitatively identified , such as incineration source, oil burning source, soil related source, open burning source automobile source, coal burning sources, secondary sulfate related source, and secondary nitrate related source.

• 한국대기환경학회지
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• 제22권2호
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• pp.179-189
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• 2006

Ambient gas phase mercury concentrations including elemental mercury ($Hg^0$) were measured at the Potsdam, Stockton, and Sterling sites in NY from 2000 to 2003. Also, concentrations of ambient reactive gaseous mercury (RGM; $Hg^{2+}$) were measured at the Potsdam site during one year. The contribution of RGM($4.2{\pm}6.4pg/m^3$) was about $0.2{\sim}3%$ of the total gas phase mercury concentration measured (TGM: $1.84{\pm}1.24,\;1.83{\pm}0.32,\;3.02{\pm}2.14ng/m^3$ in Potsdam. Stockton, and Sterling, respectively) at the receptor sites. Potential Source Contribution Function (PSCF), a hybrid receptor modeling incorporating backward trajectories was performed to identify source areas of TGM. Using PSCF, southern New York, North Carolina, and eastern Massachusetts were identified as important source areas in the United States, while the copper smelters and waste incinerators located in eastern Quebec and Ontario were determined to be significant sources in Canada. The Atlantic Ocean was suggested to be a possible mercury source. PSCF incorporating back-dispersion and deposition was applied for RGM , as well as PSCF based on 2-days back-trajectories. Two different approaches yielded considerably different results, primarily due to the consideration of dispersion rather than deposition. Using back-trajectory based PSCF, eastern Ohio, southern New York, and southern Pennsylvania where large coal -fired power plants area located were identified as the large sources in US. Metallurgical industry located in eastern Quebec was resolved as well. From the result of back-dispersion and deposition based PSCF, Pennsylvania, mining facilities around Lake Superior, Toronto, Boston, MA, Quebec, and coal power plants in NY were identified to be the significant source areas for Potsdam site.

• 한국대기환경학회지
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• 제11권3호
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• pp.279-290
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• 1995

Recently in Korea, due to the significant drop of lead and bromine levels as a marker of autoemission source in the urban areas, the conventional application of receptor methods has many difficulties to properly apportion mass contribution of some sources. It is then needed to urgently develop alternative source profiles and identify new emission markers. Thus, the study has extensively examined the results obtained from using PAHs and elemental data for receptor modeling and has provided an opportunity to identify alternative source compositions and to determine a proper number of the ambient emission sources in Seoul area. The purpose of the study is to identify the sources of PM-10 and to estimate their mass contributions in Seoul area. Thus, a receptor model, target transformation factor analysis(TTFA) has been massively applied. The TTFA offers the possibility of determining the number of sources and their mass contributions. The input data used in this study are composed of two separate sets: fine (d$_{p}$ < 2.5.mu.m) and coarse (2.5.mu.m < d$_{p}$ < 10.mu.m) mode aerosol samples. Each sample was simultaneously collected by a PM-10 dichotomous sampler during the daytime(8 AM to 8 PM) and the nighttime(8 PM to 8 AM) from February to October 1993 on the Sungdong-Gu, Seoul. All the samples were analyzed to determine the levels of 10 inorganic elements by an XRF system as well as 14 PAHs by a HPLC. However, only 8 inorganic elements and 7 PAHs were used for the various statistical analysis.sis.

• 대한화장품학회지
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• 제46권1호
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• pp.43-47
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• 2020

안드로겐 수용체 길항제로서 N-아릴아미드의 신규한 아다만틸 유도체들을 합성하고 항안드로겐 활성을 평가 하였다. 아다만틸 유도체를 함유하는 N-아릴아미드는 아다만틸 치환체가 없는 유도체보다 더 높은 활성을 가졌다. 아다만틸의 공간부피 및 방향족 고리에 전자밀도 상승효과를 주는 pendant 작용기들이 강력한 길항작용에 결정적인 영향을 미쳤다. 리간드와 수용체 사이의 상호 작용을 설명하기 위해 분자 모델링 연구를 수행 하였다.

• 통합자연과학논문집
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• 제3권3호
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• pp.162-167
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• 2010

A pseudoreceptor combines structure-based and ligand-based techniques to represent a unifying concept for both receptor mapping and ligand matching. In this molecular modeling approach, there are opportunities to construct the pseudoreceptor models using a set of small molecules. To build a reliable pseudoreceptor model, we need a set of ligand molecules with known affinity (biological activity) to generate 3D bioactive conformation for each of these ligand molecules. Several software packages are available to generate a pseudoreceptor model and this can provide an entry point for structure based drug discovery in cases where receptor structure information is not available. In this review, we presented the concept of pseudoreceptor, as well as discussed about various software packages available to generate a pseudoreceptor model.

• International Journal of Control, Automation, and Systems
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• 제1권4호
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• pp.453-458
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• 2003

The anomaly-detection algorithm based on negative selection of T cells is representative model among self-recognition methods and it has been applied to computer immune systems in recent years. In immune systems, T cells are produced through both positive and negative selection. Positive selection is the process used to determine a MHC receptor that recognizes self-molecules. Negative selection is the process used to determine an antigen receptor that recognizes antigen, or the nonself cell. In this paper, we propose a novel self-recognition algorithm based on the positive selection of T cells. We indicate the effectiveness of the proposed algorithm by change-detection simulation of some infected data obtained from cell changes and string changes in the self-file. We also compare the self-recognition algorithm based on positive selection with the anomaly-detection algorithm.