• Magazine of the Korea Concrete Institute
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• v.10 no.6
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• pp.291-301
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• 1998

In this paper, two dimensional and three dimentional modeling techniques are proposed for the failure analysis of deteriorated reinforced concrete T-girder bridge subjected to cyclic loading up to failure. For the nonlinear failure anaysis, a tension stiffening model which can consider degradation of bond between reinforcement and surrounding concrete due to corrision of rebars in old bridge is proposed and a modeling technique for the supports conditions of the bridges which can consider degradation of bearing at supports in old bridge is also proposed, The analysis results along with comparisons with full-scale failure-test results confirm that finite element modeling techniques in this paper can be well applied to the failure analyses of in-situ old reinforced concrete T-girder bridges subjected to cyclic loading and the support condition modeling especially affects the bridge strength significantly.

• Structural Engineering and Mechanics
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• v.17 no.3_4
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• pp.357-378
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• 2004

Nonlinear dynamic analysis of a reinforced concrete (RC) frame under earthquake loading is performed in this paper on the basis of a hysteretic moment-curvature relation. Unlike previous analytical moment-curvature relations which take into account the flexural deformation only with the perfect-bond assumption, by introducing an equivalent flexural stiffness, the proposed relation considers the rigid-body-motion due to anchorage slip at the fixed end, which accounts for more than 50% of the total deformation. The advantage of the proposed relation, compared with both the layered section approach and the multi-component model, may be the ease of its application to a complex structure composed of many elements and on the reduction in calculation time and memory space. Describing the structural response more exactly becomes possible through the use of curved unloading and reloading branches inferred from the stress-strain relation of steel and consideration of the pinching effect caused by axial force. Finally, the applicability of the proposed model to the nonlinear dynamic analysis of RC structures is established through correlation studies between analytical and experimental results.

• Structural Engineering and Mechanics
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• v.26 no.4
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• pp.409-426
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• 2007

Following previous work carried out in Building Research Institute in Japan, finite element analyses of conceptual column designs are performed in this paper. The effectiveness of the numerical model is evaluated by experimental tests and parametric studies are conducted to determine influential factors in conceptual column designs. First, three different column designs are analysed: bonded, un-bonded, and un-bonded with additional reinforcing bars. The load-displacement curves and cracking patterns in concrete are obtained and compared with experimental ones. The comparisons indicate that the finite element model is able to reflect the experimental results closely. Both numerical and experimental results show that, the introduction of un-bonded zones in a column end can reduce cracking strains, accordingly reduce the stiffness and strength as well; the addition of extra reinforcement in the un-bonded zones can offset the losses of the stiffness and strength. To decide the proper length of the un-bonded zones and the sufficient amount of the additional reinforcing bars, parametric studies are carried out on their influences. It has been found that the stiffness of un-bonded designs slightly decreases with increasing the length of the un-bonded zones and increases with the size of the additional reinforcing bars.

• Journal of Integrative Natural Science
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• v.6 no.3
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• pp.163-169
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• 2013

The chemokine receptor CCR1 a GPCR super family protein contains seven transmembrane domains. It plays an important role in rheumatoid arthritis, organ transplant rejection, Alzheimer's disease and also causes inflammation. Because of its role in disease processes, antagonism of CCR1 became an attractive therapeutic target. In the current study, we have taken a novel series of recently reported CCR1 antagonist of 1-(4-Phenylpiperazin-1-yl_-2-(1H-Pyrazol-1-yl) ethanone derivatives and performed a HQSAR analysis. The model was developed with Atom (A) and bond (B) parameters and with different set of atom counts to improve the model. The results of HQSAR showed good predictive ability in terms of $r^2$ (0.904) and $q^2$ (0.590) with 0.710 as standard error of prediction and 0.344 as standard error of estimate. The contribution map depicted the atom contribution in inhibitory effect. Compound-14 which was reported to be a highly active compound showed positive atom contribution in three R groups ($R^3$. $R^{5a}$ and $R^{2b}$) in inhibitory effect, which could be the reason why this compound is highly active compound whereas, the lowest active compound-6 showed negative contribution to inhibitory effect.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2147-2150
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• 2010

c-Jun N-terminal kinase 1 (JNK1) is involved in apoptosis, cell differentiation and proliferation. It has been reported that a flavonol, quercetin, induces cell apoptosis and JNK inhibition. In order to understand the interactions of quercetin and JNK1, we performed receptor-oriented pharmacophore based in silico screening and determined a binding model of human JNK1 and quercetin at the ATP binding site of JNK1. 5-OH of A-ring and carbonyl oxygen of C-ring of quercetin participated in hydrogen bonding interactions with backbone of E109 and M111. Additionally, 3'-OH of quercetin formed a hydrogen bond with backbone of I32. One hydrophobic interaction is related on the binding of quercetin to JNK1 with I32, N114, and V158. Based on this model, we conducted a docking study with other 8 flavonols to find possible flavonoids inhibitors of JNK1. We proposed that one flavonols, rhamnetin, can be a potent inhibitor of JNK and 5-OH of A-ring and 3'-OH of B-ring of flavonols are the essential features for JNK1 inhibition.

• Bulletin of the Korean Chemical Society
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• v.35 no.11
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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.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.15 no.4
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• pp.1-7
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• 2016

The pick cutter, which directly contacts and crushes the rock, is the expendable part of a roadheader. The arrangement and angle of attachment of the pick cutter are important factors that determine excavator performance. It is necessary to numerically calculate the contact between the pick cutter and rock. The rock is defined as a set of particles using the discrete element method. The parallel bond model is used to define the bonds between particles. The properties of granite that are measured by the uniaxial compressive test are applied to the numerical rock model. The pick cutter is defined by the polygon elements. The linear cutting simulation is considered to simulate the contact between the pick cutter and rock. The results of the simulation show the rock breaking due to contact with the pick cutter.

• Applied Chemistry for Engineering
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• v.4 no.2
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• pp.409-415
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• 1993

A potential function is applied to a hydrogen bonded system such as O-H---O and is slightly modified to provide a good understanding of a range of data. The use of this model requires a knowledge of terms describing the Van der Waals repulsion and the electrostatic interaction and the determination of these terms form the equilibrium conditions is described. Using this simple model, it will be shown that the relationship between the frequency shift and enthalpy of hydrogen bond formation is predicted to be linear and this is in reasonable agreement with experimental results in the literature.

• Tribology and Lubricants
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• v.36 no.5
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• pp.290-296
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• 2020

When two layers of carbon nanotube (CNT) arrays are loaded to mate, the free ends of individual CNTs come into contact at the interface of the two layers. This leads to a higher contact resistance due to a smaller contact region. However, when the free CNT ends of one array penetrate into the mating array, the contact region increases, effectively lowering the contact resistance. To explore the penetration of mating CNTs, we perform molecular dynamic simulations of a simple unit cell model, incorporating four CNTs in the lower array layer coupled with a single moving CNT on the upper layer. The interaction with neighboring CNTs is modelled by long-range carbon bond order potential (LCBOP I). The model structure is optimized by energy minimization through the conjugate gradient method. A NVT ensemble is used for maintain a room temperature during simulation. The time integration is performed through the velocity-Verlet algorithm. A significant vibrational motion of CNTs is captured when penetration is not available, resulting in a specific vibration mode with a high frequency. Due to this vibrational behavior, the random behaviors of CNT motion for predicting the penetration are confirmed under the specific gap distances between CNTs. Thus, the probability of penetration is examined according to the gap distance between CNTs in the lower array and the aspect ratio of CNTs. The penetration is significantly affected by the vibration mode due to the van der Waals forces between CNTs.

• Journal of Microbiology and Biotechnology
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• v.23 no.2
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• pp.218-224
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• 2013

The aldo-keto reductases catalyze reduction reactions using various aliphatic and aromatic aldehydes/ketones. Most reductases require NADPH exclusively as their cofactors. However, NADPH is much more expensive and unstable than NADH. In this study, we attempted to change the five amino acid residues that interact with the 2'-phosphate group of the adenosine ribose of NADPH. These residues were selected based on a docking model of the YOL151W reductase and were substituted with other amino acids to develop NADH-utilizing enzymes. Ten mutants were constructed by site-directed mutagenesis and expressed in Escherichia coli. Among them, four mutants showed higher reductase activities than wild-type when using the NADH cofactor. Analysis of the kinetic parameters for the wild type and mutants indicated that the $k_{cat}/K_{m}$ value of the Asn9Glu mutant toward NADH increased 3-fold. A docking model was used to show that the carboxyl group of Glu 9 of the mutant formed an additional hydrogen bond with the 2'-hydroxyl group of adenosine ribose. The Asn9Glu mutant was able to produce (R)-ethyl-4-chloro-3-hydroxyl butanoate rapidly when using the NADH regeneration system.