• 통합자연과학논문집
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• 제8권4호
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• pp.258-266
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• 2015

Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lung, kidney, heart, brain and plasma. It is involved in gout pathogenesis. In this study, we have performed Comparative Molecular Field Analysis (CoMFA) on a series of 2-(indol-5-yl) thiazole derivatives as xanthine oxidase (XO) inhibitors to identify the structural variations with their inhibitory activities. Ligand based CoMFA models were generated based on atom-by-atom matching alignment. In atom-by-atom matching, the bioactive conformation of highly active molecule 11 was generated using systematic search. Compounds were aligned using the bioactive conformation and it is used for model generation. Different CoMFA models were generated using different alignments and the best model yielded a cross-validated $q^2$ of 0.698 with five components and non-cross-validated correlation coefficient ($r^2$) of 0.992 with Fisher value as 236.431, and an estimated standard error of 0.068. The predictive ability of the best CoMFA models was found to be $r^2_{pred}$0.653. The CoMFA study revealed that the $R_3$ position of the structure is important in influencing the biological activity of the inhibitors. Electro positive groups and bulkier substituents in this position enhance the biological activity.

• Bulletin of the Korean Chemical Society
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• 제35권11호
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• pp.3181-3187
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• 2014

A series of 3,4-dihydroquinazoline derivatives with anti-cancer activities against human colon cancer HT-29 cell were subjected to three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular similarity indices analysis (CoMSIA) approaches. The most potent compound, BK10001 was used to align the molecules. As a result, the best prediction was obtained with CoMSIA combined electrostatic, hydrophobic, and hydrogen-bond acceptor fields ($q^2=0.648$, $r^2=0.882$). This model was validated by an external test set of six compounds giving satisfactory predictive $r^2$ values of 0.879. This model would guide the design of potent 3,4-dihydroquinazoline derivatives as anti-cancer agent for the treatment of human colon cancer.

• Bulletin of the Korean Chemical Society
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• 제34권3호
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• pp.899-906
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• 2013

Using generated conformations from docking analysis by Gold algorithm, some 3D-QSAR models; CoMFA and CoMSIA have been created on 39 N-benzoylated phenoxazines and phenothiazines, including their S-oxidized analogues. These molecules inhibit the polymerization of tubulin into microtubules and thus they have been studied for the development of antitumor drugs. Training set for the CoMFA and CoMSIA models using 30 docked conformations gives $q^2$ Leave one out (LOO) values of 0.756 and 0.617, and $r^2$ ncv values of 0.988 and 0.956, respectively. The ability of prediction and robustness of the models were evaluated by test set, cross validation (leave-one-out and leave-ten-out), bootstrapping, and progressive scrambling approaches. The all-orientation search (AOS) was used to achieve the best orientation to minimize the effect of initial orientation of the structures. The docking results confirmed CoMFA and CoMSIA contour maps. The docking and 3D-QSAR studies were thoroughly interpreted and discussed and confirmed the experimental $pIC_{50}$ values.

• Wind and Structures
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• 제8권3호
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• pp.197-212
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• 2005

Tall buildings under wind action usually oscillate simultaneously in the along-wind and across-wind directions as well as in torsional modes. While several procedures have been developed for predicting wind-induced loads and responses in along-wind direction, accurate analytical methods for estimating across-wind and torsional response have not been possible yet. Simplified empirical formulas for estimation of the across-wind dynamic responses of rectangular tall buildings are presented in this paper. Unlike established empirical formulas in codifications, the formulas proposed in this paper are developed based on simultaneous pressure measurements from a series of tall building models with various side and aspect ratios in a boundary layer wind tunnel. Comparisons of the across-wind responses determined by the proposed formulas and the results obtained from the wind tunnel tests as well as those estimated by two well-known wind loading codes are made to examine the applicability and accuracy of the proposed simplified formulas. It is shown through the comparisons that the proposed simplified formulas can be served as an alternative and useful tool for the design and analysis of wind effects on rectangular tall buildings.

• 한국지반공학회:학술대회논문집
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• 한국지반공학회 2008년도 춘계 학술발표회 초청강연 및 논문집
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• pp.1166-1171
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• 2008

Despite of the increasing number of the application of drilled shaft piles in construction site, most studies on pile capacity have been focused on the side shear resistance. But it is common that the drilled shaft is socketed on the rock so as to use its bearing resistance. The prediction of the end movement and characteristics of the bearing capacity of the pile is great important as well. Therefore, a series of scaled model tests were carried out in order to study the characteristics of the bearing capacity on rock mass. The material of the test block was cement mortar which was mixed with sand, cement and water, and the size of a test block size was $240{\times}240{\times}240mm$. The axial load was applied by a miniaturized pile of 45mm in diameter and flat jacks and steel plate were used for confinement to simulate the real underground loading conditions. The relation of load-displacement was measured in various different conditions of rock mass such as strength, discontinuity of the rock mass and in-situ stress, so q-w curves of the end of the pile were presented for each condition.

• 한국지반공학회:학술대회논문집
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• 한국지반공학회 2008년도 춘계 학술발표회 초청강연 및 논문집
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• pp.628-635
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• 2008

A series of cone penetration tests in large calibration chamber were performed to investigate the effect of cementation level, relative density and vertical confining stress on cone resistance. From the experimental results, it was observed that the cone resistance is increased with increasing gypsum content, relative density, and confining stress. The increasing ratio on cone resistance of cemented sand compared with that of uncemented sand, that is IR($q_c$), was increased with increasing gypsum content and relative density, whereas it was decreased as the vertical confining stress increases. It was also observed that the cementation of granular soil influences the behavior of ground at low level of confining stress and its effect is diminished with depth.

• 한국해양공학회지
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• 제28권2호
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• pp.140-146
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• 2014

This study investigated the engineering characteristics of non-sintering binder-stabilized mixtures consisting of different ratios of a hardening agent(3%, 6%, 9%, 12%) for recycling industrial by-products through several series of laboratory tests. The hardening agents consisted of two kinds of non-sintering binders(NSB-1, NSB-2), which were developed by using inter-chemical reactions among blast furnace slag, phospho-gypsum, and an alkali activator. In addition, ordinary Portland cement(OPC) was used to compare the engineering characteristics of the stabilized mixture. An unconfined compressive test showed that the unconfined compressive strength increased with the curing time and mixing ratio. Experimental test results indicated that the 7-day strength of the NSB-1 mixture was similar to that of the OPC mixture. However, its 28-day strength was higher than that of the OPC mixture. The secant module of elasticity showed a range of $E_{50}=(42-109)q_u$ regardless of the agents. Based on the results of triaxial tests, the cohesion and friction angle increased with the mixing ratio.

• 제어로봇시스템학회:학술대회논문집
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• 제어로봇시스템학회 1999년도 제14차 학술회의논문집
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• pp.57-60
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• 1999

An optimal control technique designed for simultaneous tracking and quality control for batch processes. The proposed technique is designed by transforming quadratic-criterion based iterative learning control(Q-ILC) into linear quadratic control problem. For real-time quality inferential control, the quality is modeled by linear combination of control input around target qualify and then the relationship between quality and control input can be transformed into time-varying linear state space model. With this state space model, the real-time quality inferential control can be incorporated to LQ control Problem. As a consequence, both the quality variable as well as other controlled variables can progressively reduce their control error as the batch number increases while rejecting real-time disturbances, and finally reach the best achievable states dictated by a quadratic criterion even in case that there is significant model error Also the computational burden is much reduced since the most computation is calculated in off-line. The Proposed control technique is applied to a semi-batch reactor model where series-parallelreactions take place.

• Bulletin of the Korean Chemical Society
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• 제32권12호
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• pp.4352-4360
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• 2011

A four dimensional quantitative structure activity relationship analysis was applied to a series of 50 flavonoid inhibitors of $p56^{lck}$ protein tyrosine kinase by the molecular comparative electron topological method. It was found that the -log (IC50) values of the compounds were highly dependent on the topology, size and electrostatic character of the substituents at seven positions of the flavonoid scaffold in this study. Depending on the negative or positive charge of the groups correctly embedded in these substituents, three-dimensional bio-structure to increase or decrease -log (IC50) values in the training set of 39 compounds was predicted. The test set of 11 compounds was used to evaluate the predictivity of the model. To generate 4D-QSAR model, the defined function groups and pharmacophore used as topological descriptors in the calculation of activity were of sufficient statistical quality ($R^2$ = 0.72 and $Q^2$ = 0.69). Ligand docking approach by using Dock 6.0. These compounds include many flavonoid analogs, They were docked onto human families of p56lck PTKs retrieved from the Protein Data Bank, 1lkl.pdb.

• 통합자연과학논문집
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• 제8권2호
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• pp.89-98
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• 2015

Chemoattractant receptor homologous molecule expressed on Th2 cells (CRTh2) is a G-protein coupled receptor targeted for inflammatory diseases such as asthma, allergic rhinitis and atopic dermatitis. In this study, pharmacophore modeling and comparative molecular field analysis (CoMFA) were performed on the series of 2-(2-(benzylthio)-1H-benzo[d]imidazol-1-yl) acetic acids derivatives. Five highly active compounds were used for generation of pharmacophore models using GASP module. The best pharmacophore model was selected and used as template for the alignment of compounds which was used for CoMFA analysis. The best predictions obtained for CoMFA was $q^2=0.545$, $r^2=0.756$. The predictive ability of the model was investigated using 15 test set compounds. Contour maps suggested that presence of bulky substituents at $5^{th}$ position of benzene ring connected to suphur atoms attached to imidazol ring will increase the activity of the compounds. The results obtained from this study will be useful to design more potent CRTh2 antagonists.