• Bulletin of the Korean Chemical Society
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• v.28 no.3
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• pp.379-385
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• 2007

Receptor-oriented pharmacophore-based in silico screening is a powerful tool for rapidly screening large number of compounds for interactions with a given protein. Inhibition of the enzyme catechol-Omethyltransferase (COMT) offers a novel possibility for treating Parkinson's disease. Bisubstrate inhibitors of COMT containing the adenine of S-adenosylmethionine (SAM) and a catechol moiety are a new class of potent and selective inhibitor. In the present study, we used receptor-oriented pharmacophore-based in silico screening to examine the interactions between the active site of human COMT and bisubstrate inhibitors. We generated 20 pharmacophore maps, of which 4 maps reproduced the docking model of hCOMT and a bisubstrate inhibitor. Only one of these four, pharmacophore map I, effectively described the common features of a series of bisubstrate inhibitors. Pharmacophore map I consisted of one hydrogen bond acceptor (to Mg2+), three hydrogen bond donors (to Glu199, Glu90, and Gln120), and one hydrophobic feature (an active site region surrounded by several aromatic and hydrophobic residues). This map represented the most essential pharmacophore for explaining interactions between hCOMT and a bisubstrate inhibitor. These results revealed a pharmacophore that should help in the development of new drugs for treating Parkinson's disease.

• YAKHAK HOEJI
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• v.40 no.6
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• pp.632-639
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• 1996

Most stable conformers of some antiinflammatory fenamates were obtained by conformational free energy change calculations. Conformational energies for the molecules as unhydrate d state were estimated first, and those as hydrated state were calculated then to simulate the molecules in aqueous solution using a hydration shell model. The initial geometries of the molecules were obtained either from X-ray crystallographic data or from homologous molecular fragments. The bond lengths and angles were not varied, but all the torsion angles were varied step by step during the conformational free energy surface searching. The results show that there are several feasible conformations for a compound. And the molecules are somewhat stabilized by hydration (-${\delta}G_{hyd}{\cong}$13 to 16kcal/mole), but the conformations were not changed significantly by the hydration itself. There seems to be a strong tendency of intramolecular hydrogen bonding between imino hydrogen and carboxyl oxygen of the compounds. As a result, the carboxyl group cannot be rotated freely, and the rotation of the second aromatic ring is the main reason for the conformational variations of the compounds. The ECEPP force fields via the program CONBIO were used throughout this study.

• Journal of Power System Engineering
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• v.14 no.3
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• pp.77-82
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• 2010

In general, the control valves are essential components in hydraulic systems. Structural changes within the valves remain a challenge because many parameters of valve tend to interact in terms of static and dynamic performance. Therefore, the valve characteristics is applied directly to the stability of hydraulic system. Inner structure of the valve which is used mainly in the industries is made up poppet type and spool type. This paper made a description of the method for numerical analysis and modeling of the valve with a built-in moving part of four-type. Based on the physical parameters of the valves, a numerical model of objected valve is developed using the bond graph method. It is to verified the results that the moving part of four-type has an effect on pressure and flow characteristics. Also, It is analyzed the results which has an effect on response characteristic by angular of poppet valve face and inertia variation of the valve with a built-in moving part. In the results, it is confirmed that the rising and settling time vary with the shape of moving part in valve.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.06a
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• pp.415-416
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• 2008

The finite element model was used to simulate the temperature distribution of a arrayed vertical-cavity surface-emitting laser (VCSEL). In this work, the dimension of AlGaAs/GaAs based VCSEL array was $50{\mu}m$ active diameter and $250{\mu}m$ pitch, and AuSn solder of 80wt%Au-20wt%Sn was included to flip-chip bond. The results of the thermal simulation will be applied to predict the thermal cross-talk in high speed parallel optical interconnects.

• Computers and Concrete
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• v.4 no.5
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• pp.377-402
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• 2007

The paper presents quasi-static plane strain FE-simulations of strain localization in reinforced concrete beams without stirrups. The material was modeled with two different isotropic continuum crack models: an elasto-plastic and a damage one. In case of elasto-plasticity, linear Drucker-Prager criterion with a non-associated flow rule was defined in the compressive regime and a Rankine criterion with an associated flow rule was adopted in the tensile regime. In the case of a damage model, the degradation of the material due to micro-cracking was described with a single scalar damage parameter. To ensure the mesh-independence and to capture size effects, both criteria were enhanced in a softening regime by nonlocal terms. Thus, a characteristic length of micro-structure was included. The effect of a characteristic length, reinforcement ratio, bond-slip stiffness, fracture energy and beam size on strain localization was investigated. The numerical results with reinforced concrete beams were quantitatively compared with corresponding laboratory tests by Walraven (1978).

• International Journal of Reliability and Applications
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• v.5 no.4
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• pp.129-145
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• 2004

We use a novel, forced censoring technique that closer fits the lower tails of strenth distributions to better estimate extremly smaller percentiles for measuring progress in continuous improvement initiatives. These percentiles are of greater interest for companies, government oversight organizations, and consumers concerned with safely and preventing accidents for many products in general, but specifically for medium density fiberboard (MDF). The international industrial standard for MDF for measuring highest quality is internal bond (IB, also called tensile strengh) and its smaller percentiles are crucial, especially the first percentile and lower ones. We induce censoring at a value just above the median to weight lower observations more. Using this approach, we have better fits in the lower tails of the distribution, where these samller percentiles are impacted most. Finally, bootstrap estimates of the small percentiles are used to demonstrate improved intervals by our forced censoring approach and the fitted model. There was evidence from the study to suggest that MDF has potentially different failure modes for early failures. Overall, our approach is parsimonious and is suitable for real time manufacturing settings. The approach works for either strengths distributions or lifetime distributions.

• Transactions of the Korean Society of Automotive Engineers
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• v.9 no.3
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• pp.100-107
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• 2001

The main goals of the automotive suspension systems are to isolate roadway unevenness from the tire and to improve vehicle stability. To overcome the performance limitation of the passive systems the active systems which completely replace the passive spring and damper elements with a force generating actuator has been studied. However, application of the system has been limited because it has required a significant amount of power. Recently, alternative systems which retain passive elements but include active elements have been developed to reduce the power required. Those systems are mostly focused on the control system which compresses the spring-damper directly. In this study, a new type of power efficient control system which makes the spring-damper unit slide in side way is studied. After constructing the control system including dynamic modeling and motion control, two types of alternative control systems are compared in view of power consumption and dynamic attitudes such as roll responses as well as heave responses. Also, a half car bond graph model is developed to show clearly the significant differences in performances between two control systems.

• Journal of the Korean Society for Precision Engineering
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• v.13 no.7
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• pp.90-99
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• 1996

In the area of assembly process of micro-chips and electronic parts on the printed circuit board, surface mounting device(SMD) is used as a fundamental tool. Generally speaking, the motion of the SMD is based on the ball screw system operated by any type of actuators. The ball screw system is a mechanical transformed which converts the mechanical rotational motion to the translational one. Also, this system could be considered as an efficient motion device against mechanical backlash and friction. Therefore a dynamic modeling and state sensitivity analysis of the ball screw system in SMD have to be done in the initial design stage. In this paper, a simple mathematical dynamic model for this system and the sensit- ivity analysis are mentioned. Especially, the bond graph approach is used for graphical modeling of the dynamic system before analysis stage. And the direct differentiation method is used for the state sensit- ivity analysis of the system. Finally, some trends for the state variables with respect to the design variables could be suggested for the better design and faster operating based on the results of dynamic and state sensitivity.

• Computers and Concrete
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• v.20 no.2
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• pp.215-227
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• 2017

A finite element model (FEM) for predicting early-age behavior of reinforced concrete (RC) bridge deck slabs with fiber-reinforced polymer (FRP) bars is presented. In this model, the shrinkage profile of concrete accounted for the effect of surrounding conditions including air flow. The results of the model were verified against the experimental test results, published by the authors. The model was verified for cracking pattern, crack width and spacing, and reinforcement strains in the vicinity of the crack using different types and ratios of longitudinal reinforcement. The FEM was able to predict the experimental results within 6 to 10% error. The verified model was utilized to conduct a parametric study investigating the effect of four key parameters including reinforcement spacing, concrete cover, FRP bar type, and concrete compressive strength on the behavior of FRP-RC bridge deck slabs subjected to restrained shrinkage at early-age. It is concluded that a reinforcement ratio of 0.45% carbon FRP (CFRP) can control the early-age crack width and reinforcement strain in CFRP-RC members subjected to restrained shrinkage. Also, the results indicate that changing the bond-slippage characteristics (sand-coated and ribbed bars) or concrete cover had an insignificant effect on the early-age crack behavior of FRP-RC bridge deck slabs subjected to shrinkage. However, reducing bar spacing and concrete strength resulted in a decrease in crack width and reinforcement strain.

• Nuclear Engineering and Technology
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• v.36 no.6
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• pp.512-527
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• 2004

This paper describes the finite element (FE) analysis results of a 1/4 scale model of a prestressed concrete containment vessel (PCCV) by considering the tension stiffening effect, which is a result of the bond effect between the concrete and the steel. The tension stiffening model is assumed to be an exponential form based on the relationship between the average stress and the average strain of the concrete. The objective of the present FE analysis is to evaluate the ultimate internal pressure capacity of the PCCV, as well as its failure mechanism, when the PCCV model is subjected to a monotonous internal pressure beyond is design pressure capacity. With the commercial code ABAQUS, the FE analysis used two concrete failure criteria: a 2-dimensional axi-symmetric model with modified Drucker-Prager failure criteria and a 3-dimensional model with a damaged plasticity mod디. The results of our FE analysis on the ultimate pressure capacity and failure modes of PCCV have a good agreement with the experimental data.