• Asian Pacific Journal of Cancer Prevention
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• v.13 no.7
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• pp.3119-3121
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• 2012

Non-small-cell lung cancer (NSCLC) is a leading cause of cancer deaths worldwide. Crizotinib has been approved by the U.S. Food and Drug Administration for the treatment of patients with advanced NSCLC. However, understanding of mechanisms of action is still limited. In our studies, we confirmed crizotinib-induced apoptosis in A549 lung cancer cells. In order to assess mechanisms, small molecular docking technology was used as a preliminary simulation of signaling pathways. Interesting, our results of experiments were consistent with the results of computer simulation. This indicates that small molecular docking technology should find wide use for its reliability and convenience.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.29 no.1 s.232
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• pp.131-138
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• 2005

Thermo-osmosis of liquids in a microscale channel is investigated by theoretical and simulation study. From the basic set of conservation equations, the temperature and velocity distributions are derived in the function of the given temperatures and pressure gradient. The pressure gradient for a given temperature gradient is then obtained by the molecular simulation. It is shown that the temperature gradient tangential to the surface induces the pressure gradient and thus the flow in the interfacial region between the liquid and channel surface. The thermo-osmotic flow is proportional to the applied temperature gradient, and the factor of proportionality depends on temperature and intermolecular potential. The origin and characteristics of the phenomenon are discussed in molecular details.

• Advances in concrete construction
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• v.4 no.4
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• Journal of the Korean Vacuum Society
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• v.4 no.S2
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• pp.139-147
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• 1995

The mechanism of the ionized cluster beam deposition has been studied using Molecular Dynamics Simulation. The Embedded Atom Method(EAM) potential were used in the simulation. The impact of a Au95-cluster on Au(100) substrate was studied for the impact energies 0.15-10eV/atom. The dependency of the impact energy of cluster beam was observed. For the cluster energy impact of 10eV per atom, the defects on surface were created and the cluster embedded into substrate as an amorphous state. For the energy of 0.5eV per atom, the defect free homoepitaxial growth was observed and atomic scale nucleation was formated, which are in good agreement with experiment. Thus molecular dynamics simulation is very useful to study the mechanism of the ionized cluster beam deposition.

• Elastomers and Composites
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• v.54 no.3
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• pp.175-181
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• 2019

The research and development of high-performance polymer materials with excellent gas barrier properties has gained considerable attention from the viewpoint of expanding their applications in various fields, including tire automobile parts and the polymer film industry. Natural rubber (NR) has been widely used as a rubber material in real-life, but its application is limited owing to its poor gas barrier properties. In this paper, we study the gas barrier properties of NR, epoxidized natural rubber (ENR), and their blend compositions by using molecular simulation. The results show that ENR-50 has superior oxygen barrier properties than those of NR. Moreover, the oxygen barrier properties of a blend of NR/ENR-50 improve with increasing volume fraction of ENR-50. The trend of improved oxygen barrier properties of NR, ENR-50, and their blend is in good agreement with experimental observations.

• Proceedings of the KSME Conference
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• 2005.11a
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• pp.234.2-234.2
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• 2005

• Bulletin of the Korean Chemical Society
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• v.29 no.5
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• pp.1059-1062
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• 2008

• Bulletin of the Korean Chemical Society
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• v.35 no.7
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• pp.2097-2108
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• 2014

Chemical feature based quantitative pharmacophore models were generated using the HypoGen module implemented in DS2.5. The best hypothesis, Hypo1, which was characterized by the highest correlation coefficient (0.96), the highest cost difference (61.60) and the lowest RMSD (0.74), consisted of one hydrogen bond acceptor, one hydrogen bond donor, one hydrophobic and one ring aromatic. The reliability of Hypo1 was validated on the basis of cost analysis, test set, Fischer's randomization method and GH test method. The validated Hypo1 was used as a 3D search query to identify novel inhibitors. The screened molecules were further refined by employing ADMET, docking studies and visual inspection. Three compounds with novel scaffolds were selected as the most promising candidates for the designing of Mcl-1 antagonists. Finally, a 10 ns molecular dynamics simulation was carried out on the complex of receptor and the retrieved ligand to demonstrate that the binding mode was stable during the MD simulation.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.15 no.4
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• pp.168-174
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• 2005

In this study, the numerical simulation of drying processes for porous materials is performed by employing the hierarchical multi-scale modeling and the nano-scale material properties obtained from the molecular dynamics simulation. The multi-scale simulation system is set up using pre- and post-processors and the drying process of electric porous ceramic insulator is simulated. The temperature, moisture, residual stress, and displacement distributions are compared with those based on homogenized properties.

• Journal of the Korea Institute of Military Science and Technology
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• v.13 no.1
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• pp.156-163
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• 2010

A nonequilibrium molecular dynamics(NEMD) simulation method is developed and applied to study shock waves propagating through argon gas. In this simulation method, shock waves are generated by pushing a piston at a constant speed from one side of a simulation box filled with argon molecules. A linear relationship between piston speeds and shock speeds is observed. Thermodynamic properties including density, temperature, and pressure before and after the shock front are obtained from the simulations and compared with the well-known Rankine-Hugoniot equations based on ideal gases. The comparison shows an excellent agreement, indicating that this NEMD simulation method can be employed to investigate various physical properties of shock waves further.