• Title/Summary/Keyword: computational results

Search Result 10,020, Processing Time 0.04 seconds

Computational Optimization of Bioanalytical Parameters for the Evaluation of the Toxicity of the Phytomarker 1,4 Napthoquinone and its Metabolite 1,2,4-trihydroxynapththalene

  • Gopal, Velmani;AL Rashid, Mohammad Harun;Majumder, Sayani;Maiti, Partha Pratim;Mandal, Subhash C
    • Journal of Pharmacopuncture
    • /
    • v.18 no.2
    • /
    • pp.7-18
    • /
    • 2015
  • Objectives: Lawsone (1,4 naphthoquinone) is a non redox cycling compound that can be catalyzed by DT diaphorase (DTD) into 1,2,4-trihydroxynaphthalene (THN), which can generate reactive oxygen species by auto oxidation. The purpose of this study was to evaluate the toxicity of the phytomarker 1,4 naphthoquinone and its metabolite THN by using the molecular docking program AutoDock 4. Methods: The 3D structure of ligands such as hydrogen peroxide ($H_2O_2$), nitric oxide synthase (NOS), catalase (CAT), glutathione (GSH), glutathione reductase (GR), glucose 6-phosphate dehydrogenase (G6PDH) and nicotinamide adenine dinucleotide phosphate hydrogen (NADPH) were drawn using hyperchem drawing tools and minimizing the energy of all pdb files with the help of hyperchem by $MM^+$ followed by a semi-empirical (PM3) method. The docking process was studied with ligand molecules to identify suitable dockings at protein binding sites through annealing and genetic simulation algorithms. The program auto dock tools (ADT) was released as an extension suite to the python molecular viewer used to prepare proteins and ligands. Grids centered on active sites were obtained with spacings of $54{\times}55{\times}56$, and a grid spacing of 0.503 was calculated. Comparisons of Global and Local Search Methods in Drug Docking were adopted to determine parameters; a maximum number of 250,000 energy evaluations, a maximum number of generations of 27,000, and mutation and crossover rates of 0.02 and 0.8 were used. The number of docking runs was set to 10. Results: Lawsone and THN can be considered to efficiently bind with NOS, CAT, GSH, GR, G6PDH and NADPH, which has been confirmed through hydrogen bond affinity with the respective amino acids. Conclusion: Naphthoquinone derivatives of lawsone, which can be metabolized into THN by a catalyst DTD, were examined. Lawsone and THN were found to be identically potent molecules for their affinities for selected proteins.

Development of a Three-Dimensional, Semi-Implicit Hydrodynamic Model with Wetting-and-Drying Scheme (조간대 처리기법을 포함한 3차원 Semi-Implicit 수역학모델 개발)

  • Lee, Kyung-Sun;Park, Kyeong;Oh, Jeong-Hwan
    • Journal of Korean Society of Coastal and Ocean Engineers
    • /
    • v.12 no.2
    • /
    • pp.70-80
    • /
    • 2000
  • Princeton Ocean Model (POM) is modified to construct a three-dimensional, semi-implicit hydro¬dynamic model with a wetting-and-drying scheme. The model employs semi-implicit treatment of the barotropic pressure gradient terms and the vertical mixing terms in the momentum equations, and the velocity divergence term in the vertically-integrated continuity equation. Such treatment removes the external mode and thus the mode splitting scheme in POM, allowing the semi-implicit model to use a larger time step. Applied to hypothetical systems, both the semi-implicit model and POM give nearly the same results. The semi-implicit model, however, runs approximately 4.4 times faster than POM showing its improved computational efficiency. Applied to a hypothetical system with intertidal flats, POM employing the mode splitting scheme produces noises at the intertidal flats, that propagate into the main channel resulting in unstable current velocities. Despite its larger time step, the semi-implicit model gives stable current velocities both at the intertidal flats and main channel. The semi-implicit model when applied to Kyeonggi Bay gives a good reproduction of the observed tides and tidal currents throughout the modeling domain, demonstrating its prototype applicability.

  • PDF

Fast Mode Decision Algorithm for Scalable Video Coding (SVC) Using Directional Information of Neighboring Layer (스케일러블 비디오 코딩에서 방향성 정보를 이용한 모드 결정 고속화 기법)

  • Jung, Hyun-Ki;Hong, Kwang-Soo;Kim, Byung-Gyu;Kim, Chang-Ki;Yoo, Jeong-Ju
    • Journal of Broadcast Engineering
    • /
    • v.17 no.1
    • /
    • pp.108-121
    • /
    • 2012
  • As Scalable Video Coding (SVC) is a video compression standard extended from H.264/AVC, it is a way to provide scalability in terms of temporal, spatial and quality. Although the compression efficiency of SVC is increased due to the scalability in many aspect, it is essential to reduce the complexity in order to efficiently use because the complexity is relatively increased. To reduce the complexity of SVC in the paper, we propose fast mode decision algorithm to reduce the complexity of encoding process using direction information of B-picture by efficiently performing inter-layer prediction. The proposed algorithm is a fast mode decision algorithm that makes different from detection mode number of forward and backward, bi-direction in the way using best mode of base-layer up-sampled after simply SKIP mode detection using the direction information of best mode of base-layer up-sampled. The experimental results show that the proposed algorithm approach can achieve the maximum computational time saving about 53% with almost no loss of rate distortion (RD) performance in the enhancement layer.

Spatial reproducibility of complex fractionated atrial electrogram depending on the direction and configuration of bipolar electrodes: an in-silico modeling study

  • Song, Jun-Seop;Lee, Young-Seon;Hwang, Minki;Lee, Jung-Kee;Li, Changyong;Joung, Boyoung;Lee, Moon-Hyoung;Shim, Eun Bo;Pak, Hui-Nam
    • The Korean Journal of Physiology and Pharmacology
    • /
    • v.20 no.5
    • /
    • pp.507-514
    • /
    • 2016
  • Although 3D-complex fractionated atrial electrogram (CFAE) mapping is useful in radiofrequency catheter ablation for persistent atrial fibrillation (AF), the directions and configuration of the bipolar electrodes may affect the electrogram. This study aimed to compare the spatial reproducibility of CFAE by changing the catheter orientations and electrode distance in an in -silico left atrium (LA). We conducted this study by importing the heart CT image of a patient with AF into a 3D-homogeneous human LA model. Electrogram morphology, CFAE-cycle lengths (CLs) were compared for 16 different orientations of a virtual bipolar conventional catheter (conv-cath: size 3.5 mm, inter-electrode distance 4.75 mm). Additionally, the spatial correlations of CFAE-CLs and the percentage of consistent sites with CFAE-CL<120 ms were analyzed. The results from the conv-cath were compared with that obtained using a mini catheter (mini-cath: size 1 mm, inter-electrode distance 2.5 mm). Depending on the catheter orientation, the electrogram morphology and CFAE-CLs varied (conv-cath: $11.5{\pm}0.7%$ variation, mini-cath: $7.1{\pm}1.2%$ variation), however the mini-cath produced less variation of CFAE-CL than conv-cath (p<0.001). There were moderate spatial correlations among CFAE-CL measured at 16 orientations (conv-cath: $r=0.3055{\pm}0.2194$ vs. mini-cath: $0.6074{\pm}0.0733$, p<0.001). Additionally, the ratio of consistent CFAE sites was higher for mini catheter than conventional one ($38.3{\pm}4.6%$ vs. $22.3{\pm}1.4%$, p<0.05). Electrograms and CFAE distribution are affected by catheter orientation and electrode configuration in the in-silico LA model. However, there was moderate spatial consistency of CFAE areas, and narrowly spaced bipolar catheters were less influenced by catheter direction than conventional catheters.

Dispersion Characteristics of Hydrogen Gas by the Effect of Leakage Hole Size in Enclosure Space (누출공 크기에 따른 밀폐공간 내 수소 가스의 확산 특성)

  • Choi, Jinwook;Li, Longnan;Park, Chul-Woo;Lee, Seong Hyuk;Kim, Daejoong
    • Journal of the Korea Academia-Industrial cooperation Society
    • /
    • v.17 no.5
    • /
    • pp.26-35
    • /
    • 2016
  • As a potential clean energy resource, the production and consumption of hydrogen gas are expected to gradually increase, so that hydrogen related studies are also increasing. The thermal and chemical properties of hydrogen result in its high flammability; in particular, there is a high risk if leaks occur within an enclosed space. In this study, we applied the computational fluid dynamics method to conduct a numerical study on the leakage behavior of hydrogen gas and compared these numerical study results with an experimental study. The leakage hole diameter was selected as an important parameter and the hydrogen gas dispersion behavior in an enclosed space was investigated through various analytical methods. Moreover, the flammable regions were investigated as a function of the leakage time and leakage hole size. We found that the growth rate of the flammable region increases rapidly with increasing leakage hole size. We also investigated the relation between the mass flow rate and the critical time when the hydrogen gas reaches the ceiling. The analysis of the monitoring points showed that the hydrogen gas dispersion behavior is isotropic and independent of the geometry. We found that the concentration of gas in an enclosed space is affected by both the leakage flow rate and amount of gas accumulated in the enclosure.

Characteristic of Mixing and DO Concentration Distribution in Aeration Tank by Microbubble Supply (마이크로버블 공급에 의한 폭기조내 교반과 용존산소 분포 특성)

  • Lim, Ji-young;Kim, Hyun-Sik;Park, Dae-Seok;Cho, Young-Gun;Song, Seung-Jun;Park, Soo-Young;Kim, Jin-Han
    • Journal of the Korea Academia-Industrial cooperation Society
    • /
    • v.17 no.5
    • /
    • pp.251-259
    • /
    • 2016
  • This study examined the DO concentration distribution and ORP distribution using microbubbles on pilot-scale aeration tanks. As a result of MLSS mixing and oxygen transfer phenomenon using microbubbles, different DO concentrations were observed depending on the circulation of the liquid with the microbubble supply location on the lateral of an aeration tank. The simulation results of CFD (computational fluid dynamics) program showed that MLSS mixed with a microbubble supply in the middle the reactor is much better than on the left side of the reactor. A single reactor containing an anaerobic, anoxic, and aerobic zone, was evaluated without partition according to the location of the microbubble supply based on the experiments and CFD analysis. MLSS was separated into solid-liquid by the microbubble supply in the aeration tank. Consequently, selecting the appropriate microbubble size is important for MLSS mixing and was maintained at the proper DO concentration for biological treatment.

An Improvement in K-NN Graph Construction using re-grouping with Locality Sensitive Hashing on MapReduce (MapReduce 환경에서 재그룹핑을 이용한 Locality Sensitive Hashing 기반의 K-Nearest Neighbor 그래프 생성 알고리즘의 개선)

  • Lee, Inhoe;Oh, Hyesung;Kim, Hyoung-Joo
    • KIISE Transactions on Computing Practices
    • /
    • v.21 no.11
    • /
    • pp.681-688
    • /
    • 2015
  • The k nearest neighbor (k-NN) graph construction is an important operation with many web-related applications, including collaborative filtering, similarity search, and many others in data mining and machine learning. Despite its many elegant properties, the brute force k-NN graph construction method has a computational complexity of $O(n^2)$, which is prohibitive for large scale data sets. Thus, (Key, Value)-based distributed framework, MapReduce, is gaining increasingly widespread use in Locality Sensitive Hashing which is efficient for high-dimension and sparse data. Based on the two-stage strategy, we engage the locality sensitive hashing technique to divide users into small subsets, and then calculate similarity between pairs in the small subsets using a brute force method on MapReduce. Specifically, generating a candidate group stage is important since brute-force calculation is performed in the following step. However, existing methods do not prevent large candidate groups. In this paper, we proposed an efficient algorithm for approximate k-NN graph construction by regrouping candidate groups. Experimental results show that our approach is more effective than existing methods in terms of graph accuracy and scan rate.

Visualization of Flow in a Transonic Centrifugal Compressor

  • Hayami Hiroshi
    • 한국가시화정보학회:학술대회논문집
    • /
    • 2002.11a
    • /
    • pp.1-6
    • /
    • 2002
  • How is the flow in a rotating impeller. About 35 years have passed since one experimentalist rotating with the impeller. of a huge centrifugal blower made the flow measurements using a hot-wire anemometer (Fowler 1968). Optical measurement methods have great advantages over the intrusive methods especially for the flow measurement in a rotating impeller. One is the optical flow visualization (FV) technique (Senoo, et al., 1968) and the other is the application of laser velocimetry (LV) (Hah and Krain, 1990). Particle image velocimetries (PIVs) combine major features of both FV and LV, and are very attractive due to the feasibility of simultaneous and multi-points measurements (Hayami and Aramaki, 1999). A high-pressure-ratio transonic centrifugal compressor with a low-solidity cascade diffuser was tested in a closed loop with HFC134a gas at 18,000rpm (Hayami, 2000). Two kinds of measurement techniques by image processing were applied to visualize a flow in the compressor. One is a velocity field measurement at the inducer of the impeller using a PIV and the other is a pressure field measurement on the side wall of the cascade diffuser using a pressure sensitive paint (PSP) measurement technique. The PIV was successfully applied for visualization of an unsteady behavior of a shock wave based on the instantaneous velocity field measurement (Hayami, et al., 2002b) as well as a phase-averaged velocity vector field with a shock wave over one blade pitch (Hayami, et al., 2002a. b). A violent change in pressure was successfully visualized using a PSP measurement during a surge condition even though there are still some problems to be overcome (Hayami, et al., 2002c). Both PIV and PSP results are discussed in comparison with those of laser-2-focus (L2F) velocimetry and those of semiconductor pressure sensors. Experimental fluid dynamics (EFDs) are still growing up more and more both in hardware and in software. On the other hand, computational fluid dynamics (CFDs) are very attractive to understand the details of flow. A secondary flow on the side wall of the cascade diffuser was visualized based either steady or unsteady CFD calculations (Bonaiuti, et al.,2002). EFD and CFD methods will be combined to a hybrid method being complementary to each other. Measurement techniques by image processing as well as CFD calculations give a huge amount of data. Then, data mining technique will become more important to understand the flow mechanism both for EFD and CFD.

  • PDF

Parallel Processing of K-means Clustering Algorithm for Unsupervised Classification of Large Satellite Imagery (대용량 위성영상의 무감독 분류를 위한 K-means 군집화 알고리즘의 병렬처리)

  • Han, Soohee
    • Journal of the Korean Society of Surveying, Geodesy, Photogrammetry and Cartography
    • /
    • v.35 no.3
    • /
    • pp.187-194
    • /
    • 2017
  • The present study introduces a method to parallelize k-means clustering algorithm for fast unsupervised classification of large satellite imagery. Known as a representative algorithm for unsupervised classification, k-means clustering is usually applied to a preprocessing step before supervised classification, but can show the evident advantages of parallel processing due to its high computational intensity and less human intervention. Parallel processing codes are developed by using multi-threading based on OpenMP. In experiments, a PC of 8 multi-core integrated CPU is involved. A 7 band and 30m resolution image from LANDSAT 8 OLI and a 8 band and 10m resolution image from Sentinel-2A are tested. Parallel processing has shown 6 time faster speed than sequential processing when using 10 classes. To check the consistency of parallel and sequential processing, centers, numbers of classified pixels of classes, classified images are mutually compared, resulting in the same results. The present study is meaningful because it has proved that performance of large satellite processing can be significantly improved by using parallel processing. And it is also revealed that it easy to implement parallel processing by using multi-threading based on OpenMP but it should be carefully designed to control the occurrence of false sharing.

Computational Fluid Analysis for the Otter Boards - 4 . Efficiency Analysis of the Cambered Otter Boards for the Vortex Generators - (전개판에 대한 수직해법 - 4 . 과발생기에 따른 만곡형전개판의 성능분석 -)

  • 고관서
    • Journal of the Korean Society of Fisheries and Ocean Technology
    • /
    • v.27 no.4
    • /
    • pp.286-292
    • /
    • 1991
  • The authors propose to use the vortex generators in order to improve of the efficiency for the cambered otter boards. The equipments and testing method of this model test was the same as the previous report. This study was tested for 6 models such as the single cambered, the V-shaped cambered and the slotted cambered otter board without and with vortex generators. The results obtained are as follows: \circled1 C sub(L) of the single cambered model otter board with vortex generators was increased about 10% in comparison with that of model without vortex generators, C sub(D) decreased 2%, and L/D increased 5~20%. \circled2 L/D of the V-shaped cambered model otter board with vortex generators was increased 10~20% in comparison with that of model without vortex generators. \circled3 C sub(L) of the two slotted cambered model otter board with vortex generators was increased about 20% within an angle of attack 25$^{\circ}$ in comparison with that of without vortex generators, C sub(D) increased 5~20%, and L/D was higher than prototype within an angle of attack 20$^{\circ}$. \circled4 The separation point of the model otter boards with vortex generators was removed back ward a little in comparison with that of the model without vortex generators. \circled5 Flow speed difference of the back side to the front side of model otter boards with vortex generators was increased a little in comparison with that of the models without vortex generators. \circled6 The size of separation zone in case of the model otter boards with vortex generators was decreased about 10% in comparison with that of the models without vortex generators.

  • PDF