• 약학회지
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• 제60권2호
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• pp.78-84
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• 2016

N-Phenylthiourea derivatives and catechol oxidase receptor complex was studied using molecular mechanics method. The starting structure was adopted from the protein databank and the calculation of energy minimization and molecular dynamics was performed with AMBER package. The molecular dynamics showed that the simulation time span of 20 ns was long enough to observe the interaction profile and stationary ligand-receptor configuration in the complex. The conformation of the ligand was related to the interaction to the receptor and the efficacy was also interpreted in this context.

• Asian Journal of Business Environment
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• 제14권3호
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• pp.1-11
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• 2024

Purpose: This study analyzes the impact of weather conditions, holidays, and sporting events on beer sales, providing insights for market strategy and inventory management in the beer industry. Research design, data and methodology: Beer types were classified into Lagers and Ales, with further subcategories. The study utilized weekly retail sales data from January 2018 to August 2020, provided by Nielsen Korea. An ARMAX model was employed for time-series analysis. Results: The analysis revealed that increasing temperatures positively influence sales of Pilsners and Pale Lagers. Conversely, higher precipitation levels negatively affect overall Lager sales. Among Ales, only Stout sales showed a significant decrease with increased rainfall. Sunshine duration did not significantly impact sales for any beer type. Humidity generally had little effect on beer sales, with the exception of Amber Lagers, which showed sensitivity to humidity changes. Holidays and sporting events were found to significantly boost sales across most beer types, although the specific impacts varied by beer category. Conclusions: This study offers a detailed analysis of how weather conditions and specific events influence different beer type sales. The findings provide valuable insights for breweries, beer processors, and retailers to optimize their market strategies and inventory management based on weather forecasts and seasonal events. By understanding the consumption patterns of each beer type in relation to environmental factors, businesses can better anticipate demand fluctuations and tailor their operations accordingly.

• 대한인간공학회지
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• 제36권5호
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• pp.459-466
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• 2017

Objective: This study examined two traffic signals with a countdown indicator in terms of driver's reaction time and subjective satisfaction score and their performance was compared with a standard traffic signal in driving simulation. Background: Dilemma zone is created when a traffic light changes at intersections. It often pushes drivers to rush in urgent and premature decision making whether to go or stop and thus induces unnecessary mental load among drivers, which may lead to sudden conflicts with following vehicles at intersections. Method: Forty college students (male: 20, female: 20) participated in this driving simulation study. Three traffic signals were employed: (1) standard traffic signal; (2) countdown-separated signal; and (3) countdown-overlaid signal. The countdown-separated and countdown-overlaid signals were designed to inform drivers of the remaining time of a green light before tuning to an amber light. Reaction times (sec) and satisfaction scores (7-point scale) for the two signals with a countdown indicator were compared with those for the standard traffic signal. Results: Reaction times of the countdown-separated (0.49 sec) and countdown-overlaid (0.43 sec) signals were significantly shorter than that of the standard signal (0.67 sec). Satisfaction scores of the countdown-separated (5.3 point) and countdown-overlaid (5.6 point) signals were greater than that of the standard signal (3.8 point). Lastly, the countdown-overlaid signal showed better performance than the countdown-separated signal, but their differences in reaction time (0.06 sec) and satisfaction score (0.3 point) were small. Conclusion: Traffic signals with a countdown indicator can improve drivers' reaction time and satisfaction score than the standard traffic signal. Application: Traffic signals with a countdown indicator will be useful for reducing the length of dilemma zone at intersections, by allowing drivers to predict the remaining time of a green light.

• 한국자기공명학회논문지
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• 제17권1호
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• pp.11-18
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• 2013

Rapid advances of computational power and method have made it practical to apply the time-consuming calculations with all-atom force fields and sophisticated potential energies into refining NMR structure. Added to the all-atom force field, generalized-Born implicit solvent model (GBIS) contributes substantially to improving the qualities of the resulting NMR structures. GBIS approximates the effects that explicit solvents bring about even with fairly reduced computational times. Although GBIS is employed in the final stage of NMR structure calculation with experimental restraints, the effects by GBIS on structures have been reported notable. However, the detailed effect is little studied in a quantitative way. In this study, we report GBIS refinements of ubiquitin and GB1 structures by six GBIS models of AMBER package with experimental distance and backbone torsion angle restraints. Of GBIS models tested, the calculations with igb=7 option generated the closest structures to those determined by X-ray both in ubiquitin and GB1 from the viewpoints of root-mean-square deviations. Those with igb=5 yielded the second best results. Our data suggest that the degrees of improvements vary under different GBIS models and the proper selection of GBIS model can lead to better results.

• 한국자기공명학회논문지
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• 제19권1호
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• pp.1-10
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• 2015

Refinements with atomistic molecular dynamics (MD) simulation have contributed to improving the qualities of NMR structures. In most cases, the calculations with atomistic MD simulation for NMR structures employ generalized-Born implicit solvent model (GBIS) to take into accounts solvation effects. Developments in algorithms and computational capacities have ameliorated GBIS to approximate solvation effects that explicit solvents bring about. However, the quantitative comparison of NMR structures in the latest GBIS and explicit solvents is lacking. In this study, we report the direct comparison of NMR structures that atomistic MD simulation coupled with GBIS and water molecules refined. Two model proteins, GB1 and ubiquitin, were recalculated with experimental distance and torsion angle restraints, under a series of simulated annealing time steps. Whereas the root mean square deviations of the resulting structures were apparently similar, AMBER energies, the most favored regions in Ramachandran plot, and MolProbity clash scores witnessed that GBIS-refined structures had the better geometries. The outperformance by GBIS was distinct in the structure calculations with sparse experimental restraints. We show that the superiority stemmed, at least in parts, from the inclusion of all the pairs of non-bonded interactions. The shorter computational times with GBIS than those for explicit solvents makes GBIS a powerful method for improving structural qualities particularly under the conditions that experimental restraints are insufficient. We also propose a method to separate the native-like folds from non-violating diverged structures.

• 한국기계가공학회지
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• 제19권11호
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• pp.87-93
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• 2020

A key component of aviation safety is to eliminate the errors in commercial aircraft air data systems to ensure stable aviation operation. Although the technical aspects such as the maintenance and inspection play a pertinent role, human errors are expected to have a similar or even larger influence on the aviation safety. Aviation maintenance and inspection tasks are often performed by a complex organization, in which individuals perform a variety of tasks in an environment involving time pressure, sparse feedback, and complex conditions. These situational characteristics, combined with the general tendency of human error, may lead to various types of errors, which may have critical consequences such as accidents and loss of life. For instance, if an amber message "IAS DISAGREE" is displayed on the primary flight display while the aircraft is rolling on the runway to takeoff, the crew immediately performs a rejected takeoff operation and troubleshoots the air data system. This paper proposes alternative approaches to address the occurrence of defects due to the human factors involved in the practical processes of the air data system of commercial aircraft.

• 한국자기공명학회논문지
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• 제26권1호
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• pp.1-9
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• 2022

There are two distinct approaches to improving the quality of protein NMR structures during refinement: all-atom force fields and accumulated knowledge-assisted methods that include Rosetta. Mao et al. reported that, for 40 proteins, Rosetta increased the accuracies of their NMR-determined structures with respect to the X-ray crystal structures (Mao et al., J. Am. Chem. Soc. 136, 1893 (2014)). In this study, we calculated 32 structures of those studied by Mao et al. using all-atom force field and implicit solvent model, and we compared the results with those obtained from Rosetta. For a single protein, using only the experimental NOE-derived distances and backbone torsion angle restraints, 20 of the lowest energy structures were extracted as an ensemble from 100 generated structures. Restrained simulated annealing by molecular dynamics simulation searched conformational spaces with a total time step of 1-ns. The use of GPU-accelerated AMBER code allowed the calculations to be completed in hours using a single GPU computer-even for proteins larger than 20 kDa. Remarkably, statistical analyses indicated that the structures determined in this way showed overall higher accuracies to their X-ray structures compared to those refined by Rosetta (p-value < 0.01). Our data demonstrate the capability of sophisticated atomistic force fields in refining NMR structures, particularly when they are coupled with the latest GPU-based calculations. The straightforwardness of the protocol allows its use to be extended to all NMR structures.

• 상하수도학회지
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• 제19권4호
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• pp.487-496
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• 2005

Chlorine bulk decay tests were carried out by bottle test under controlled conditions in a laboratory. Experiments were performed at different temperatures: $5^{\circ}C$, $15^{\circ}C$, $25^{\circ}C$, and the water temperatures when samples were taken from the effluent just before entering to its distribution system. 38 bulk tests were performed for water of Al (water treatment plant), 4 bulk tests for A2 (large service reservoir), and A3(pumping station). Residual chlorine concentrations in the amber bottles were measured over time till about 100 hours and bulk decay coefficients were evaluated by assuming first-order, parallel first-order, second-order. and $n^{th}-order$ reaction. The $n^{th}-order$ coefficients were obtained using Fourth-order Runge-Kutta Method. A good-fit by the average coefficient of determination ($R^2$) was first-order ($R^2=0.90$) < parallel first-order ($R^2{_{fast}}=0.92$, $R^2{_{slow}}=0.95$) < second-order ($R^2=0.95$) < $n^{th}-order$ ($R^2=0.99$). But if fast reaction of parallel first-order bulk decay were applied to the effluent of large service reservoir with ca. 20 hours of travel time and slow reaction in the water distribution system following the first 20 hours, parallel first-order bulk decay would be best and easy for application of water quality modeling technique.

• 수산해양기술연구
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• 제35권2호
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• pp.161-169
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• 1999

본 논문은 개량식 정치망내에 방류한 체장 30 cm의 부시리, Seriola aureovittata의 유영행동 및 탈출행동을 텔레메트리기법으로 추적하고, 그 결과를 기술한 것이다. 압력센서를 내장한 초음파 핑거를 부착시켜 방류한 시험어의 행동은 장기선 방식의 어군행동 원격감시 시스템을 사용하여 추적하였다. 수신점의 수는 3개였고, 초음파 핑거의 3차원 위치는 쌍곡선위치결정법으로 구한 평면좌표 x, y와 압력센서로 관측한 심도 z를 사용하여 구하였다. 실험에서 얻은 결과는 다음과 같다. 1. 시험어는, 방류직후,15 m 깊이까지 급잠하였다가 수면가까이 부상하는 행동을 보였고, 방류직후부터 5분간 측정한 평균 유영속도는 0.87 m/sec를 나타내었다. 2. 시간이 경과함에 따라 시험어의 유영속도는 점차 느려지는 경향을 나타내었고, 방류후 1시간정도 경과한 때부터는 주로 헛통쪽 비탈그물 부근에서 섬도 1～7 m 에 머물면서 탈출을 시도하는 행동을 보였다. 이 시간대의 평균 유영속도는 0.52 m/sec로 나타났다. 3. 양망을 시작하여 25분정도가 경과하기까지는 시험어가 1단계 비탈그물에서 벗어나 2단계 원통쪽으로 도피하면서 1단계 원통그물의 구석까지 빠른 속도로 왕복하는 수평 유영행동을 보였고, 수직적으로는 심도 20 m 까지 하강하였다가 다시 표층으로 부상하는 행동을 나타내었다. 그 이후 시간에는 양망 중임에도 불구하고 다시 1 단계 비탈그물 부근에 머물면서 헛통쪽으로 탈출하고자하는 행동을 나타내었고, 양망 중에 헛통으로 탈출한 것으로 나타났다. 양망 초기의 평균 유영속도는 양망직전의 유영속도에 비하여 38.5 % 증가한 0.72 m/sec (체장의 2.4 배)였으며, 방류 후 1단계 원통을 탈출할 때까지 측정한 평균 유영속도는 0.67 m/sec로 체장대비 2.2배의 빠르기였다.

• Bulletin of the Korean Chemical Society
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• 제35권7호
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• pp.1944-1950
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• 2014

Employment of a time consuming, sophisticated calculation using the all-atom force field and generalized-Born implicit solvent model (GBIS) for refinement of NMR structures has become practical through advances in computational methods and capacities. GBIS refinement improves the qualities of the resulting NMR structures with reduced computational times. However, the contribution of GBIS to NMR structures has not been sufficiently studied in a quantitative way. In this paper, we report the effects of GBIS on the refined NMR structures of ubiquitin (UBQ) and GB1 with subsets of distance restraints derived from experimental data. Random omission prepared a series of distance restraints 0.05, 0.1, 0.3, 0.5, and 0.7 times smaller. For each number, we produced five different restraints for statistical analysis. We then recalculated the NMR structures using CYANA software, followed by GBIS refinements using the AMBER package. GBIS improved both the precision and accuracy of all the structures, but to varied levels. The degrees of improvement were significant when the input restraints were insufficient. In particular, GBIS enabled GB1 to form an accurate structure even with distance restraints of 5%, revealing that the root-mean-square deviation was less than 1 ${\AA}$ from the X-ray backbone structure. We also showed that the efficiency of searching the conformational space was more important for finding accurate structures with the calculation of UBQ with 5% distance restraints than the number of conformations generated. Our data will provide a meaningful guideline to judge and compare the structural improvements by GBIS.