• Journal of Integrative Natural Science
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• v.8 no.3
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• pp.214-220
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• 2015

Cancer has emerged as one of the leading cause of deaths worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of quinazoline-based anticancer agents. Purpose of the study is to understand the structural basis for their inhibitory activity. Comparative molecular field analysis (CoMFA) technique was employed to develop 3D-QSAR model. Ligand-based alignment scheme was used to generate a reliable CoMFA model. The model produced statistically significant results with a cross-validated correlation coefficient ($q^2$) of 0.589 and a non-cross-validated correlation coefficient ($r^2$) of 0.928. Model was further validated by bootstrapping and progressive scrambling analysis. This study could assist in the design of novel and more potent anticancer agents.

• 한국전산유체공학회:학술대회논문집
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• 2000.05a
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• pp.27-32
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• 2000

In this study, the three-dimensional blood flow within the sac of KTAH(Korean artificial heart) is simulated using fluid-structure interaction model. The numerical method employed in this study is the finite element commercial package ADINA. The thrombus formation is one of the most critical problems in KTAH. High fluid shear stress or stagnated flow are believed to be the main causes of these disastrous phenomenon. We solved the fluid-structure interaction between the 3D blood flow in the sac and the surrounding sac material. The sac material is assumed as linear elastic material and the blood as incompressible viscous fluid. Numerical solutions show that high shear stress region and stagnated flow are found near the upper part of the sac and near the comer of the outlet during diastole stage.

• Bulletin of the Korean Chemical Society
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• v.32 no.4
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• pp.1241-1248
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• 2011

Three dimensional quantitative structure-activity relationships (3D-QSARs) between new thiosemicarbazone analogues (1-31) as a substrate molecule and their inhibitory activity against tyrosinase as a receptor were performed and discussed quantitatively using CoMFA (comparative molecular field analysis) and CoMSIA (comparative molecular similarity indices analysis) methods. According to the optimized CoMSIA 2 model obtained from the above procedure, inhibitory activities were mainly dependent upon H-bond acceptor favored field (36.5%) of substrate molecules. The optimized CoMSIA 2 model, with the sensitivity of the perturbation and the prediction, produced by a progressive scrambling analysis was not dependent on chance correlation. From molecular docking studies, it is supposed that the inhibitory activation of the substrate molecules against tyrosinase (PDB code: 1WX2) would not take place via uncompetitive inhibition forming a chelate between copper atoms in the active site of tyrosinase and thiosemicarbazone moieties of the substrate molecules, but via competitive inhibition based on H-bonding.

• Journal of Integrative Natural Science
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• v.9 no.1
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• pp.1-9
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• 2016

Leucine rich repeat kinase 2 (LRRK2) is a highly promising target for Parkinson's disease (PD) that affects millions of people worldwide. A three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis was performed on a series of pyrrolopyrimidine-based selective LRRK2 kinase inhibitors. This study was performed to rationalize the structural requirements responsible for the inhibitory activity of these compounds. A reliable 3D-QSAR model was developed using comparative molecular field analysis (CoMFA) technique. The model produced statistically acceptable results with a cross-validated correlation coefficient ($q^2$) of 0.539 and a non-cross-validated correlation coefficient ($r^2$) of 0.871. Robustness of the model was further evaluated by bootstrapping and progressive scrambling analysis. This work could assist in designing more potent LRRK2 inhibitors.

• The Journal of the Institute of Internet, Broadcasting and Communication
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• v.22 no.2
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• pp.103-108
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• 2022

In this paper, we propose a new image analysis method based on regression manifold 3-D PCA. The proposed method is a new image analysis method consisting of a regression analysis algorithm with a structure designed based on an autoencoder capable of nonlinear expansion of manifold 3-D PCA and PCA for efficient dimension reduction when entering large-capacity image data. With the configuration of an autoencoder, a regression manifold 3-DPCA, which derives the best hyperplane through three-dimensional rotation of image pixel values, and a Bayesian rule structure similar to a deep learning structure, are applied. Experiments are performed to verify performance. The image is improved by utilizing the fine dust image, and accuracy performance evaluation is performed through the classification model. As a result, it can be confirmed that it is effective for deep learning performance.

• KIEE International Transaction on Electrical Machinery and Energy Conversion Systems
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• v.4B no.1
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• pp.6-11
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• 2004

The single phase switched reluctance motor (SRM) has many merits; simple structure and driving circuits, easy operation and speed control, and etc. This paper presents the torque characteristics of disk type single phase SRM by changing the salient pole lengths and pole arcs. The prototype single phase SRM has a three dimensional magnetic flux pattern because of its structure. That is, the radial and axial magnetic flux contributes to torque generation. Thus, 3D analysis is required for computation of its magnetic field. In this paper, 3D FEM is used for analyzing the magnetic flux distribution and magnetic co-energy.

• Wind and Structures
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• v.38 no.5
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• pp.381-398
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• 2024

This study presents a mode analysis of 3D turbulent velocity data around a square-section building model to identify the dynamic system for Kármán-type vortex shedding. Proper orthogonal decomposition (POD) was first performed to extract the significant 3D modes. Magnitude-squared coherence was then applied to detect the phase consistency between the modes, which were roughly divided into three groups. Group 1 (modes 1-4) depicted the main vortex shedding on the wake of the building, with mode 2 being controlled by the inflow fluctuation. Group 2 exhibited complex wake vortexes and single-sided vortex phenomena, while Group 3 exhibited more complicated phenomena, including flow separation. Subsequently, a third-order polynomial regression model was used to fit the dynamics system of modes 1, 3, and 4, which revealed average trend of the state trajectory. The two limit cycles of the regression model depicted the two rotation directions of Kármán-type vortex. Furthermore, two characteristic periods were identified from the trajectory generated by the regression model, which indicates fast and slow motions of the wake vortex. This study provides valuable insights into 3D mode morphology and dynamics of Kármán-type vortex shedding that helps to improve design and efficiency of structures in turbulent flow.

• Korean Journal of Computational Design and Engineering
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• v.5 no.4
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• pp.293-300
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• 2000

The non-manifold geometric modeling technique is to improve design process and to Integrate design, analysis, and manufacturing by handling mixture of wireframe model, surface model, and solid model in a single data structure. For the non-manifold geometric modeling, Euler operators and other high level modeling methods are necessary. Boolean operation is one of the representative modeling method for the non-manifold geometric modeling. This thesis studies Boolean operations of non-manifold model with the data structure of selective storage. The data structure of selective storage is improved non-manifold data structure in that existing non-manifold data structures using ordered topological representation method always store non-manifold information even if edges and vortices are in the manifold situation. To implement Boolean operations for non-manifold model, intersection algorithm for topological cells of three different dimensions, merging and selection algorithm for three dimensional model, and Open Inventor(tm), a 3D toolkit from SGI, are used.

• Geomechanics and Engineering
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• v.14 no.5
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• pp.479-489
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• 2018

In this paper, a comparative study of the effects of soil modelling on the interaction between tunnelling in soft soil and adjacent piled structure is presented. Several three-dimensional finite element analyses are performed to study the deformation of pile caps and piles as well as tunnel internal forces during the construction of an underground tunnel. The soil is modelled by two material models: the simple, yet approximate Mohr Coulomb (MC) yield criterion; and the complex, but reasonable hardening soil (HS) model with hyperbolic relation between stress and strain. For the former model, two different values of the soil stiffness modulus ($E_{50}$ or $E_{ur}$) as well as two profiles of stiffness variation with depth (constant and linearly increasing) were used in attempts to improve its prediction. As these four attempts did not succeed, a hybrid representation in which the hardening soil is used for soil located at the highly-strained zones while the Mohr Coulomb model is utilized elsewhere was investigated. This hybrid representation, which is a compromise between rigorous and simple solutions yielded results that compare well with those of the hardening soil model. The compared results include pile cap movements, pile deformation, and tunnel internal forces. Problem symmetry is utilized and, therefore, one symmetric half of the soil medium, the tunnel boring machine, the face pressure, the final tunnel lining, the pile caps, and the piles are modelled in several construction phases.

• 한국전산유체공학회:학술대회논문집
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• 2010.05a
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• pp.167-173
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• 2010

In this study, flow structure in a three-stage centrifugal compressor for LNG Plant with the refrigerant, Propane, was numerically investigated at the design point of the compressor using a commercial code. Flow characteristics in the passages of impeller and vaneless diffuser were analyzed in detail including velocity vector, Mach number and pressure contours in blade spanwise and meridional plane for each stage. The estimation on the one-dimensional output from the preliminary design and three-dimensional shape of the impeller blade was performed through the flow analysis. The verification for designed compressor was carried out from three-dimensional Navier-Stokes analysis. The results will be used as reference data for a new design of 3-D impeller shape to improve propane refrigerant compressor performance.