• Title/Summary/Keyword: molecular interface

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Molecular Dynamics Study on Behaviors of Liquid Cluster with Shape and Temperature of Nano-Structure Substrate (나노구조기판의 형상 및 온도변화에 따른 액체 클러스터의 거동에 대한 분자동역학적 연구)

  • Ko, Sun-Mi;Jeong, Heung-Cheol;Shibahara, Masahiko;Choi, Gyung-Min;Kim, Duck-Jool
    • Journal of ILASS-Korea
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    • v.13 no.1
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    • pp.34-41
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    • 2008
  • Molecular dynamic simulations have been carried out to study the effect of the nano-structure substrate and its temperature on cluster laminating. The interaction between substrate molecules and liquid molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the liquid cluster on nano-structure substrate. In the present model, the Lennard-Jones potential is applied to mono-atomic molecules of argon as liquid and platinum as nano-structure substrate to perform simulations of molecular dynamics. The effect of wettability on a substrate was investigated for the various beta of Lennard-Jones potential. The behavior of the liquid cluster and nano-structure substrate depends on interface wettability and function of molecules force, such as attraction and repulsion, in the collision progress. Furthermore, nano-structure substrate temperature and beta of Lennard-Jones potential have effect on the accumulation ratio. These results of simulation will be the foundation of coating application technology for micro fabrication manufacturing.

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TP53I11 suppresses epithelial-mesenchymal transition and metastasis of breast cancer cells

  • Xiao, Tongqian;Xu, Zhongjuan;Zhang, Hai;Geng, Junsa;Qiao, Yong;Liang, Yu;Yu, Yanzhen;Dong, Qun;Suo, Guangli
    • BMB Reports
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    • v.52 no.6
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    • pp.379-384
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    • 2019
  • Epithelial-mesenchymal transition (EMT) is widely-considered to be a modulating factor of anoikis and cancer metastasis. We found that, in MDA-MB-231 cells, TP53I11 (tumor protein P53 inducible protein 11) suppressed EMT and migration in vitro, and inhibited metastasis in vivo. Our findings showed that hypoxic treatment upregulated the expression of $HIF1{\alpha}$, but reduced TP53I11 protein levels and TP53I11 overexpression reduced $HIF1{\alpha}$ expression under normal culture and hypoxicconditions, and in xenografts of MDA-MB-231 cells. Considering $HIF1{\alpha}$ is a master regulator of the hypoxic response and that hypoxia is a crucial trigger of cancer metastasis, our study suggests that TP53I11 may suppress EMT and metastasis by reducing $HIF1{\alpha}$ protein levels in breast cancer cells.

Development of Molecular Simulation Software for the Prediction of Thermodynamic Properties (열역학 물성 예측을 위한 분자 시뮬레이션 소프트웨어의 개발)

  • Chang, Jaee-On
    • Korean Chemical Engineering Research
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    • v.49 no.3
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    • pp.361-366
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    • 2011
  • By using Monte Carlo simulation method we developed a new molecular simulation software which can be used to predict the thermodynamic properties of organic compounds. Starting from molecular structure and intermolecular potential function, rigorous statistical mechanical principles give a probability distribution for the behavior of a system containing many molecules, which enables us to calculate macroscopic thermodynamic properties of the system. The software developed in this work, cheMC, is based on Windows platform providing with easy access. One can efficiently administrate simulations by using an intuitive interface equipped with visualization tool and chart generation. It is expected that molecular simulations supplement the equation of state approach and will play a more important role in the study of thermodynamic properties.

CO STUDY OF THE H II REGION SHARPLESS 301

  • JUNG JAE HOON;LEE JUNG-Kyu;YOON TAE SEOG;KANG YONG HEE
    • Journal of The Korean Astronomical Society
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    • v.34 no.3
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    • pp.157-166
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    • 2001
  • The molecular cloud associated with the H II region S301 has been mapped in the J = 1-0 transitions of $^{12}CO$ and $^{13}CO$ using the 13.7 m radio telescope of Taeduk Radio Astronomy Observatory. The cloud is elongated along the north-south direction with two strong emission components facing the H II region. Its total mass is $8.7 {\times} 10^3 M{\bigodot}$. We find a velocity gradient of the molecular gas near the interface with the optical H II region, which may be a signature of interaction between the molecular cloud and the H II region. Spectra of CO, CS, and HCO+ exhibit line splitting even in the densest part of the cloud and suggests the clumpy structure. The radio continuum maps show that the ionzed gas is distributed with some asymmetry and the eastern part of the H II region is obscured by the molecular cloud. We propose that the S301 H II region is at the late stage of the champagne phase, but the second generation of stars has not yet been formed in the postshock layer.

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Biochemical Characterization of Oligomerization of Escherichia coli GTP Cyclohydrolase I

  • Lee, Soo-Jin;Ahn, Chi-Young;Park, Eung-Sik;Hwang, Deog-Su;Yim, Jeong-Bin
    • BMB Reports
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    • v.35 no.3
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    • pp.255-261
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    • 2002
  • GTP cyclohydrolase I (E.C. 3.5.4.16) is a homodecameric protein that catalyzes the conversion of GTP to 7,8-dihydroneopterin triphosphate (H2NTP), the initial step in the biosynthesis of pteridines. It was proposed that the enzyme complex could be composed of a dimer of two pentamers, or a pentamer of tightly associated dimers; then the active site of the enzyme was located at the interface of three monomers (Nar et al. 1995a, b). Using mutant enzymes that were made by site-directed mutagenesis, we showed that a decamer of GTP cyclohydrolase I should be composed of a pentamer of five dimers, and that the active site is located between dimers, as analyzed by a series of size exclusion chromatography and the reconstitution experiment. We also show that the residues Lys 136, Arg139, and Glu152 are of particular importance for the oligomerization of the enzyme complex from five dimers to a decamer.

Prediction of Deterioration Rate for Composite Material by Moisture Absorption

  • Kim, Yun-Hae;An, Seung-Jun;Jo, Young-Dae;Bae, Chang-Won;Moon, Kyung-Man
    • Journal of Advanced Marine Engineering and Technology
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    • v.34 no.2
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    • pp.296-302
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    • 2010
  • If the fiber reinforced plastic is exposed to the moisture for a long period of time, most of moisture absorption occurs on the resin place, thus dropping cohesiveness between the molecules as the water molecules permeated between high molecular chains grant high molecular mobility and flexibility. Also as the micro crack occurs due to the permeation of moisture on the interface of glass fiber and epoxy resin, it is developed to the overall damage of interface place. Hence, the study on absorption is essential as the mechanical and physical properties of fiber reinforced composites are reduced. However, the study on absorption has the inconvenience needing to expose composite materials to fresh water or seawater for 1 month or up to 1 year. Therefore, this study has exposed fiber reinforced composites to fresh water and has developed a model with an accuracy of 98% after comparing the analysis value obtained by using ANSYS while basing on the experimental value of property decline by absorption and the basic properties of glass fiber and epoxy resin used in the experiment.