• Bulletin of the Korean Chemical Society
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• 제33권1호
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• pp.143-148
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• 2012

The photodissociation dynamics of cyclopropyl bromide ($C_3H_5Br$) and cyclobutyl bromide ($C_4H_7Br$) at 234 nm was investigated. A two-dimensional photofragment ion-imaging technique coupled with a [2+1] resonanceenhanced multiphoton ionization scheme was utilized to obtain speed and angular distributions of the nascent $Br(^2P_{3/2})$ and $Br^*(^2P_{1/2})$ atoms. The recoil anisotropies for the Br and $Br^*$ channels were measured to be ${\beta}_{Br}=0.92{\pm}0.03$ and ${\beta}_{Br^*}=1.52{\pm}0.04$ for $C_3H_5Br$ and ${\beta}_{Br}=1.10{\pm}0.03$ and ${\beta}_{Br^*}=1.49{\pm}0.05$ for $C_4H_7Br$. The relative quantum yield for Br was found to be ${\Phi}_{Br}=0.13{\pm}0.03$ and for $C_3H_5Br$ and $C_4H_7Br$, respectively. The soft radical limit of the impulsive model adequately modeled the related energy partitioning. The nonadiabatic transition probability from the 3A' and 4A' potential energy surfaces was estimated and discussed.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3429-3443
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• 2013

Chemokine receptor (CCR2) is a G protein-coupled receptor that contains seven transmembrane helices. Recent pharmaceutical research has focused on the antagonism of CCR2 and candidate drugs are currently undergoing clinical studies for the treatment of diseases like arthritis, multiple sclerosis, and type 2 diabetes. In this study, we analyzed the time dependent behavior of CCR2 docked with a potent 4-azetidinyl-1-aryl-cyclohexane (4AAC) derivative using molecular dynamics simulations (MDS) for 20 nanoseconds (ns). Homology modeling of CCR2 was performed and the 4AAC derivative was docked into this binding site. The docked model of selected conformations was then utilized to study the dynamic behavior of the 4AAC enzyme complexes inside lipid membrane. MDS of CCR2-16b of 4AAC complexes allowed us to refine the system since binding of an inhibitor to a receptor is a dynamic process and identify stable structures and better binding modes. Structure activity relationships (SAR) for 4AAC derivatives were investigated and reasons for the activities were determined. Probable binding pose for some CCR2 antagonists were determined from the perspectives of binding site. Initial modeling showed that Tyr49, Trp98, Ser101, Glu291, and additional residues are crucial for 4AAC binding, but MDS analysis showed that Ser101 may not be vital. 4AAC moved away from Ser101 and the hydrogen bonding between 4AAC and Ser101 vanished. The results of this study provide useful information regarding the structure-based drug design of CCR2 antagonists and additionally suggest key residues for further study by mutagenesis.

• Journal of Microbiology
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• 제44권2호
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• pp.226-232
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• 2006

Swarming has proven to be a good in vitro model for bacterial surface adherence and colonization, and the swarming differentiation of a bacterium has been shown to be coupled with changes in the expression of virulence factors associated with its invasiveness, particularly in the early stages of infection. In this study, we attempted to determine whether the expression of vvhA, which encodes for hemolysin/cytolysin (VvhA), is either upregulated or downregulated during the swarming differentiation of V. vulnificus. The insertional inactivation of vvhA itself exerted no detectable effect on the expression of V. vulnificus swarming motility. However, in our lacZ-fused vvhA transcriptional reporter assay, vvhA expression decreased in swarming V. vulnificus as compared to non-swarming or planktonic V. vulnificus. The reduced expression of vvhA in swarming V. vulnificus increased as a result of the deletional inactivation of luxS, a gene associated with quorum sensing. These results show that vvhA expression in swarming V. vulnificus is downregulated via the activity of the LuxS quorum-sensing system, suggesting that VvhA performs no essential role in the invasiveness of V. vulnificus via the adherence to and colonization on the body surfaces required in the early stages of the infection. However, VvhA may playa significant role in the pathophysiological deterioration occurring after swarming V. vulnificus is differentiated into planktonic V. vulnificus.

• 대기
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• 제27권2호
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• pp.199-211
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• 2017

The cold surges over East Asia can be grouped to two types of the wave-train and the blocking. Recently, the observational study proposed new dynamical index to objectively identify cold surge types. In this study, the dynamical index is applied to the simulations of 10 climate models, which participate in the Coupled Model Intercomparison Project Phase 5 (CMIP5). Focusing on assessment of cold surge simulation, we discuss characteristic of the wave-train and blocking cold surges in the climate models. The wave-train index (WI) and the blocking index (BI) based on potential temperature anomalies at dynamical tropopause over the subarctic region, the northeast China, and the western North Pacific enable us to classify cold surges in the climate models into two types. The climate models well simulate the occurrence mechanism of the wave-train cold surges with vertical structure related to growing baroclinic wave. However, while the wave-train in the observation propagates in west-east direction across the Eurasia Continent, most of the models simulate the southeastward propagation of the wave-train originated from the Kara Sea. For the blocking cold surges, the general features in the climate models well follow those in the observation to show the dipole pattern of a barotropic high-latitude blocking and a baroclinic coastal trough, leading to the Arctic cold surges with the strong northerly wind originated from the Arctic Sea. In both of the observation and climate models, the blocking cold surges tend to be more intense and last longer compared to the wave-train type.

• Journal of Microbiology and Biotechnology
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• 제24권11호
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• pp.1551-1558
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• 2014

The esterase gene Est8 from the thermophilic bacterium Bacillus sp. K91 was cloned and expressed in Escherichia coli. The monomeric enzyme exhibited a theoretical molecular mass of 24.5 kDa and an optimal activity around $50^{\circ}C$ at pH 9.0. A model of Est8 was constructed using a hypothetical YxiM precursor structure (2O14_A) from Bacillus subtilis as template. The structure showed an ${\alpha}/{\beta}$-hydrolase fold and indicated the presence of a typical catalytic triad consisting of Ser-11, Asp-182, and His-185, which were investigated by site-directed replacements coupled with kinetic characterization. Asp-182 and His-185 residues were more critical than the Ser-11 residue in the catalytic activity of Est8. A comparison of the amino acid sequence showed that Est8 could be grouped into the GDSL family and further classified as an SGNH hydrolase. Est8 is a new member of the SGNH hydrolase subfamily and may employ a different catalytic mechanism.

• 지구물리
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• 제2권2호
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• pp.123-134
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• 1999

상부맨틀이나 하부지각의 고전도층(HCL)에서 나타나는 고이방성은 MT 탐사에 큰 영향을 미칠 수 있다. 본 연구에서는 고이방성 매질이 MT 반응에 미치는 영향을 고찰하기 위한 모델연구를 수행하였다. 각각의 균질한 암체의 전기적 성질은 대칭적인 전기전도도 텐서로 주어지며 모델링을 위한 기본방정식은 전기장과 자기장 성분이 결합되어진 주파수 영역 분산 방정식으로 주어진다. 이방성 매질에서는 전기장의 왜곡에 의해 항상 4성분의 임피던스가 존재하며, 2차원 구조에서는 대각선 성분, 특히 YY성분의 임피던스가 증가한다. 어떤 경우에는 서로 이방성 주향이 다른 매질의 상호작용에 의해 TM 모드의 위상이 90° 이상으로 증가하고 겉보기비저항이 낮아지는 현상이 발생한다. GB 분리법은 광역적인 반응을 추출하는데 이용될 수 있으나, 심부의 이방성의 영향을 크게 받는다. 이상의 모델연구의 결과를 BC87자료에 적용하여 현장자료에서의 이방성 효과를 고찰하였다.

• 한국정보시스템학회:학술대회논문집
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• 한국정보시스템학회 2000년도 추계학술대회
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• pp.1.2-24
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• 2000

본연구에서는 단순신경망의 구조와 특성을 이해하기 위해 신경회로망의 알고리듬을 이론적으로 분석하고 이를 토대로 프로그램을 설계 실행하여 신경망의 학습과정을 실험하였다. 본연구에서 채택한 학습알고리듬은 3계층구조의 역전파알고리듬이며 신경망의 모형은 단순의료전문가시스템모형을 입력치로 채택하였다. 계층수, 노드수, 학습사이클 수, 학습율, 모멘텀항등의 모수를 입력한 실험의 결과는 입력치에 대한 출력이 기대목표와 거의 일치하였다.

• Bulletin of the Korean Chemical Society
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• 제31권6호
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• pp.1704-1710
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• 2010

The structure of a 2D grid-like copper(II) complex [Cu$(NCO)_2$(pyz)](pyz=pyrazine) (1) consists of 1D chains of Cu-pyz units connected by double end-on (EO) cyanato bridges. Each Cu(II) ion has a distorted octahedral coordination, completed by the four EO cyanato and two pyrazine ligands. Magnetic interactions through EO cyanato and pyrazine bridges in 1 are discussed on the basis of DFT broken-symmetry calculations at the B3LYP level. For model dicopper(II) complexes I (bridged by cyanato) and II (bridged by pyrazine), electronic structure calculations reproduce very well the experimental couplings for the S = 1/2 ferromagnetic and antiferromagnetic exchange-coupled 2D system: the calculated exchange parameters J are +1.25 $cm^{-1}$ and -3.07 $cm^{-1}$ for I and II, respectively. The $\sigma$ orbital interactions between the Cu $x^2-y^2$ magnetic orbitals and the nitrogen lone-pair orbitals of pyrazine are analyzed from the viewpoint of through-bond interaction. The energy splitting of 0.106 eV between two SOMOs indicates that the superexchange interaction should be antiferromagnetic in II. On the other hand, there are no bridging orbitals that efficiently connect the two copper(II) magnetic orbitals in I because the HOMOs of the basal-apical NCO bridge do not play a role in the formation of overlap interaction pathway. The energy separation in the pair of SOMOs of I is calculated to be very small (0.054 eV). This result is consistent with the occurrence of weakly ferromagnetic properties in I.

• Journal of Welding and Joining
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• 제34권6호
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• pp.42-46
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• 2016

Hydrogen assisted cracking (HAC) is one of the most complicated problem in welding. Huge amount of studies have been done for decades. Based on them, various standards have been established to avoid HAC. But it is still a chronic problem in industrial field. It is well known that the main causes of the hydrogen crack are residual stress, crack susceptible micro structures and a certain critical level of hydrogen concentration. Even though the exact generating mechanism is unclear till today, it has been reported that the hydrogen level in the weld metal should be managed less than a certain amount to prevent it. Matsuda studied that the residual hydrogen level in the weld metal can be varied even if the initial hydrogen content is same. It is also insisted in this report that the residual hydrogen concentration is in stronger correlation with hydrogen crack than the initial hydrogen content. But, in practical point of view, the residual hydrogen is still hard to consider because measuring hydrogen level is time and cost consuming process. In this regard, numerical analysis is the only solution for considering the residual hydrogen content. Meanwhile, Takahashi showed the possibility of predicting the residual hydrogen by a rigorous FE analysis. But, few commercial software suitable for solving the weld metal hydrogen has been reported yet. In this study, two dimensional thermal - hydrogen coupled analysis was developed by using the commercial FE software MARC. Since the governing equation of the hydrogen diffusion is similar to the heat transfer, it is shown that the heat transfer FE analysis in association with hydrogen diffusion property can be used for hydrogen diffusion analysis. A series of simulation was performed to verify the accuracy of the model. For BOP (Bead-On-Plate) and the multi-pass butt welding simulations, remaining hydrogen contents in the weld metal is well matched with measurements which are referred from Kim and Masamitsu.

• Environmental Sciences Bulletin of The Korean Environmental Sciences Society
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• 제1권1호
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• pp.19-33
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• 1997

The high oxidants, which occur the daily maximum concentrations in the afternoon, are transported into the other region via long range transport mechanisms or trapped within the shallow mixing boundary layer and then removed physically (deposition, transport by mountain wind, etc.) and chemically (reaction with local sources). Therefore, modeling formation of photochemical oxidants requires a complex description of both chemical and meteorological processes. In this study, as a part of air quality studies, we reviewed various aspects of photochemical modeling on the basis of currently available literature. The result of the review shows that the model is based on a set of coupled continuity equations describing advection, diffusion, transport, deposition, chemistry, emission. Also photochemical oxidant models require a large amount of input data concerned with all aspects of the ozone life cycle. First, emission inventories of hydrocarbon and nitrogen oxides, with appropriate spatial and temporal resolution. Second, chemical and photochemical data allowing the quantitative description of the formation of ozone and other photochemically-generated secondary pollutants. Third, dry deposition mechanisms particularly for ozone, PAN and hydrogen peroxide to account for their removal by absorption on the ground, crops, natural vegetation, man-made and water surfaces. Finally, meteorological data describing the transport of primary pollutants away from their sources and of secondary pollutants towards the sensitive receptors where environmental damage may occur. In order to improve our present study, shortcomings and limitation of existing models are pointed out and verification process through observation is emphasized.