• Journal of Integrative Natural Science
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• v.3 no.1
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• pp.49-53
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• 2010

Molecular docking is a critical event which mostly forms Van der waals complex in molecular recognition. Since the majority of developed drugs are small molecules, docking them into proteins has been a prime concern in drug discovery community. Since the binding pose space is too vast to cover completely, many search algorithms such as genetic algorithm, Monte Carlo, simulated annealing, distance geometry have been developed. Proper evaluation of the quality of binding is an essential problem. Scoring functions derived from force fields handle the ligand binding prediction with the use of potential energies and sometimes in combination with solvation and entropy contributions. Knowledge-based scoring functions are based on atom pair potentials derived from structural databases. Forces and potentials are collected from known protein-ligand complexes to get a score for their binding affinities (e.g. PME). Empirical scoring functions are derived from training sets of protein-ligand complexes with determined affinity data. Because non of any single scoring function performs generally better than others, some other approaches have been tried. Although numerous scoring functions have been developed to locate the correct binding poses, it still remains a major hurdle to derive an accurate scoring function for general targets. Recently, consensus scoring functions and target specific scoring functions have been studied to overcome the current limitations.

• Bulletin of the Korean Chemical Society
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• v.25 no.12
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• pp.1845-1849
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• 2004

Apolipoprotein B-100 (Apo-B100) is a major protein component for low density lipoproteins (LDL). A number of mimetic peptides of Apo-B100 were screened from the phase-displayed random peptide library by utilizing monoclonal antibody (B9). Mimetic peptide for B9 epitope against apo B-100 was CRNVPPIFNDVYWIAF (pB1). From the BLAST search, the mimetic peptide pB1 had 40% homology with apo B-100. As a result of the structural determination of this mimotope using homo/hetero nuclear 2D-NMR techniques and NMR-based distance geometry (DG)/molecular dynamic (MD) computations, DG structure had low penalty value of 0.3-0.6 ${\AA}^2$ and the total RMSD was 0.5-1.5 ${\AA}. Moreover, pB1 structure included a weak $3_{10}$-helix from $Ile^7$,/TEX> to $Trp^{13}$.

• Geomechanics and Engineering
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• v.21 no.2
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• pp.153-164
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• 2020

Tunnel excavation in shallow soft ground conditions of urban areas experiences inevitable surface settlements that threaten the stability of nearby infrastructures. Surface settlements during shield TBM tunneling are related to a number of factors including geotechnical conditions, tunnel geometry and excavation methods. In this paper, a database collected from a construction section of Hong Kong subway was used to analyze the correlation of settlement-inducing factors and surface settlements monitored at different locations of a transverse trough. The Pearson correlation analysis result revealed a correlation between the factors in consideration. Factors such as the face pressure, advance speed, thrust force, cutter torque, twin tunnel distance and ground water level presented a modest correlation with the surface settlement, while no significant trends between the other factors and the surface settlements were observed. It can be concluded that an integrated effect of the settlement-inducing factors should be related to the magnitude of surface settlements.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.20 no.12
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• pp.789-794
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• 2008

Recently, much attention has been paid in the field of defrosting because clear windshield in vehicle without effecting the thermal comfort is realized essentially. Then in winter, defrosting performance is one of the important factors in vehicle design to make certain driver's view. In this study, the velocity profile, temperature distribution and frost melting pattern on the windshield screen have been predicted in three dimensional geometry of an automobile interior. Numerical analyses predict a detailed description of fluid flow and temperature patterns on the inside windshield screen, utilizing the flow through defroster nozzle. Numerical prediction established a good defrosting performance with the standard distance ratio and the defroster nozzle angle ranging from $30^{\circ}$ to $40^{\circ}$, which satisfy the condition of National Highway Traffic Safety Administration (NHTSA) completely.

• Journal of Institute of Control, Robotics and Systems
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• v.21 no.7
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• pp.648-653
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• 2015

The kinematics with the instantaneous motion and statics of a manipulator has generally been proven algebraically. The algebraic solutions give very simple and straightforward results but the solutions do not have any meaning in physics or geometry. Therefore it is not easy to extend the algebraic results to design or control a robotic manipulator efficiently. Recently, geometrical approach to define the instantaneous motion or static relation of a manipulator is popularly researched and the results have very strong advantages to have a physical insight in the solution. In this paper, the instantaneous motion and static relation of a planar manipulator are described by geometrical approach, specifically by an axis screw and a line screw. The mass center of a triangle with weight and a perpendicular distance between the two screws are useful geometric measures for geometric analysis. This study provides a geometric interpretation of the kinematics and statics of a planar manipulator, and the method can be applied to design or control procedure from the geometric information in the equations.

• Journal of ILASS-Korea
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• v.10 no.4
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• pp.1-7
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• 2005

The purpose of this study is to investigate the effect of swirler vane angle and the aspect ratio of swirl chamber of nozzle on the characteristics of single spray. The characteristics of sprat's have been investigated by measuring the spray angle, droplet size and velocity Visualization of spray was conducted to obtain the spray angle and breakup process. The spray characteristics such as droplet size and velocity were measured by Phase Doppler Anemometry(PDA). It was found that the spray angle was increased with increasing the swirler angle. For both sprays, the axial velocity and SMD were decreased with increasing the swirler vane angle. It was also shown that the axial velocity and SMD were decreased with increasing the aspect ratio of swirl chamber The effect of vane angle un the spray characteristics was greater than the aspect ratio of swirl chamber for single spray.

• Korean Journal of Crystallography
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• v.9 no.1
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• pp.11-14
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• 1998

The synthesis and characterization of [Cu(L)](NCS)2 (1) (L:2,5,9,12-Tetramethyl-1,4,8,11-tetraazacyclotetradecane) are described. Crystal structure of 1 crystallizes in the monoclinic system, space group P21/a, a=7.622(2)Å, b=17.645(2) Å, c=8.223(3) Å, β=109.99(2)˚ Z=2. Least-squares refinement of 1 led to a R(Rw) factor of 0.087 (0.158) for 1535 observed reflections of F0>40(F0). The complex 1 has a square planar geometry with average Cu-N (secondary amines) bond distance of 2.030(4)Å. The axially disposed thiocyanate anions are not coordinated with Cu-N distances of 2.842(7) Å.

• Journal of The Korean Astronomical Society
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• v.34 no.2
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• pp.67-80
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• 2001

Chemical evolution of galaxies can be understood by studying the spatial distribution of heavy elements. We selected two nearby galaxies, M31 and M33 and investigated spectrum of their HII regions: a) the elec-tron densities have been derived from the [S II] 6717/6731 ratio along with the most recent atomic constants (Hyung & Aller 1996); b) the electron temperatures were determinated from the Pagel's empirical method. Nebula Model (Hyung 1994) has been employed to predict the spectral line intensities which gives the proper chemical abundances. The model would predict the line intensities correctly only when various input parameters such as the effective central star temperatures, gravity log g, model atmosphere as well as the geometry and the nebula physical condition are appropriate. Thus, the determination of chemical abundances of O, S, N of the two nearby galaxies M31 and M33 has been done, which shows a radial dependance of O/H and N/H: decrease with the distance, or increasing electron temperature due to the elemental deficiency. Abundances of M31 appear to be enhanced than those of M33.

• Journal of Korea Water Resources Association
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• v.40 no.11
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• pp.899-908
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• 2007

In this study, wave reflection due to depression of seabed is calculated by using eigenfunction expansion method. The proper numbers of steps and evanescent modes needed for analysis are suggested by applying the eigenfunction expansion method to bottom topography of which slope or curvature varies. While satisfying shallow or intermediate water depth condition, the optimal figure of depression of seabed is obtained by calculating reflection coefficient for various depressions of seabed. The reflection coefficient with distance between the depression of seabeds is then calculated after arraying the optimal geometry in two and three rows.

• Journal of the Korean Geosynthetics Society
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• v.3 no.4
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• pp.13-19
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• 2004

This paper presents the results of an investigation on the failure mechanism of geosynthetic-reinforced segmental retaining walls in tiered arrangement using reduced-scale model tests. In this laboratory model tests, a reduced scale model of the full-scale geosynthetic-reinforced wall which was constructed in Geotechnical Experimental Site at Sungkyunkwan University was used to perform a study on the failure mechanism. In order to a high degree of realism, the geometry of the wall and the material properties were selected applying Similitude Laws was used to perform laboratory model tests. And contrary to the previous failure tests with various surcharge pressures, the failure by the tired wall weight was observed. Primary variables considered in the model tests include the different offset distance between the tiers and the different reinforcement length in the lower tier and as a result of the parametric study, a different failure pattern was observed.