• Title/Summary/Keyword: vasp

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Cytochalasin B Modulates Macrophage-Mediated Inflammatory Responses

  • Kim, Mi-Yeon;Kim, Jong-Hoon;Cho, Jae Youl
    • Biomolecules & Therapeutics
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    • v.22 no.4
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    • pp.295-300
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    • 2014
  • The actin cytoskeleton plays an important role in macrophage-mediated inflammatory responses by modulating the activation of Src and subsequently inducing nuclear factor (NF)-${\kappa}B$ translocation. In spite of its critical functions, few papers have examined how the actin cytoskeleton can be regulated by the activation of toll-like receptor (TLR). Therefore, in this study, we further characterized the biological value of the actin cytoskeleton in the functional activation of macrophages using an actin cytoskeleton disruptor, cytochalasin B (Cyto B), and explored the actin cytoskeleton's involvement in morphological changes, cellular attachment, and signaling events. Cyto B strongly suppressed the TLR4-mediated mRNA expression of inflammatory genes such as cyclooxygenase (COX)-2, tumor necrosis factor (TNF)-${\alpha}$, and inducible nitric oxide (iNOS), without altering cell viability. This compound also strongly suppressed the morphological changes induced by lipopolysaccharide (LPS), a TLR4 ligand. Cyto B also remarkably suppressed NO production under non-adherent conditions but not in an adherent environment. Cyto B did not block the co-localization between surface glycoprotein myeloid differentiation protein-2 (MD2), a LPS signaling glycoprotein, and the actin cytoskeleton under LPS conditions. Interestingly, Cyto B and PP2, a Src inhibitor, enhanced the phagocytic uptake of fluorescein isothiocyanate (FITC)-dextran. Finally, it was found that Cyto B blocked the phosphorylation of vasodilator-stimulated phosphoprotein (VASP) at 1 min and the phosphorylation of heat shock protein 27 (HSP27) at 5 min. Therefore, our data suggest that the actin cytoskeleton may be one of the key components involved in the control of TLR4-mediated inflammatory responses in macrophages.

First-principles Study of Graphene/Hexagonal Boron Nitride Stacked Layer with Intercalated Atoms

  • Sung, Dongchul;Kim, Gunn;Hong, Suklyun
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.185.2-185.2
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    • 2014
  • We have studied the atomic and electronic structure of graphene nanoribbons (GNRs) on a hexagonal boron nitride (h-BN) sheet with intercalated atoms using first-principles calculations. The h-BN sheet is an insulator with the band gap about 6 eV and then it may a good candidate as a supporting dielectric substrate for graphene-based nanodevices. Especially, the h-BN sheet has the similar bond structure as graphene with a slightly longer lattice constant. For the computation, we use the Vienna ab initio simulation package (VASP). The generalized gradient approximation (GGA) in the form of the PBE-type parameterization is employed. The ions are described via the projector augmented wave potentials, and the cutoff energy for the plane-wave basis is set to 400 eV. To include weak van der Waals (vdW) interactions, we adopt the Grimme's DFT-D2 vdW correction based on a semi-empirical GGA-type theory. Our calculations reveal that the localized states appear at the zigzag edge of the GNR on the h-BN sheet due to the flat band of the zigzag edge at the Fermi level and the localized states rapidly decay into the bulk. The open-edged graphene with a large corrugation allows some space between graphene and h-BN sheet. Therefore, atoms or molecules can be intercalated between them. We have considered various types of atoms for intercalation. The atoms are initially placed at the edge of the GNR or inserted in between GNR and h-BN sheet to find the effect of intercalated atoms on the atomic and electronic structure of graphene. We find that the impurity atoms at the edge of GNR are more stable than in between GNR and h-BN sheet for all cases considered. The nickel atom has the lowest energy difference of ~0.2 eV, which means that it is relatively easy to intercalate the Ni atom in this structure. Finally, the magnetic properties of intercalated atoms between GNR and h-BN sheet are investigated.

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Electronic Structure of Ce-doped ZrO2 Film: Study of DFT Calculation and Photoelectron Spectroscopy

  • Jeong, Kwang Sik;Song, Jinho;Lim, Donghyuck;Kim, Hyungsub;Cho, Mann-Ho
    • Applied Science and Convergence Technology
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    • v.25 no.1
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    • pp.19-24
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    • 2016
  • In this study, we evaluated the change of electronic structure during redox process in cerium-doped $ZrO_2$ grown by sol gel method. By sol-gel method, we could obtain cerium-doped $ZrO_2$ in high oxygen partial pressure and low temperature. After post annealing process in nitrogen ambient, the film is deoxidized. We used spectroscopic and theoretical methods to analysis change of electronic structure. X-ray absorption spectroscopy (XAS) for O K1-edge and Density Functional Theory (DFT) calculation using VASP code were performed to verify the electronic structure of the film. Also, high resolution x-ray photoelectron spectroscopy (HRXPS) for Ce 3d was carried out to confirm chemical bond of cerium doped $ZrO_2$. Through the investigation of the electronic structure, we verified as followings. (1) During reduction process, binding energy of oxygen is increase. Simultaneously, oxidation state of cerium was change to 4+ to 3+. (2) Cerium 4+ and cerium 3+ states were generated at different energy level. (3) Absorption states in O K edge were mainly originated by Ce 4+ $f_0$ and Ce 3+, while occupied states in valance band were mainly originated from Ce 4+ $f_2$.

A Ticket based Authentication and Payment Scheme for Third Generation Mobile Communications (3세대 이동 통신을 위한 티켓 기반 인증 및 지불 기법)

  • Lee, Byung-Rae;Chang, Kyung-Ah;Kim, Tai-Yun
    • Journal of KIISE:Information Networking
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    • v.29 no.4
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    • pp.368-374
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    • 2002
  • In the third generation mobile telecommunication systems such as UMTS, one of the important problems for value-added services is to check the recoverability of costs used by a mobile user. Previous authentication and payment schemes for value-added services by a mobile user across multiple service domains, rely on the concept of the on-line TTP, which serves as the users certification authority. In the third generation systems with many service providers, a wide range of services, and a diverse user population, authentication mechanisms with the on-line TTP provide a far from ideal solution. In this paper we present an efficient public-key protocol for mutual authentication and key exchange designed for value-added services in the third generation mobile telecommunications systems. The proposed ticket based authentication and payment protocol provides an efficient way for VASP to check the recoverability of costs without communication with the on-line TTP Furthermore, the proposed ticket based protocol can provide anonymous service usage for a mobile user.

Preparation of ultra-clean hydrogen and deuterium terminated Si(111)-($1{\times}1$) surfaces and re-observation of the surface phonon dispersion curves

  • Kato, H.;Taoka, T.;Murugan, P.;Kawazoe, Y.;Yamada, T.;Kasuya, A.;Suto, S.
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.02a
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    • pp.4-5
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    • 2010
  • The surface phonon is defined as a coherent vibrational excitation of surface atoms propagating along the surface. It is characterized by a phonon dispersion curves, which were extensively studied in 1990's using helium atom scattering and high-resolution electron-energy-loss spectroscopy (HREELS)[1].The understanding is mainly based on the theoretical framework of a classical bond model or cluster calculations. The recent sample preparation and first principles calculations open the naval way to deep insight for surface phonon problems. The surface phonon dispersion on the hydrogen-terminated Si(111)-($1{\times}1$) surface [H:Si(111)] is the typical system and already reported experimentally [2] and theoretically [3], although the understandingis incomplete. The sample contaminated by the oxygen atoms on the surface and the calculations were also classical. In this study, firstly, we have prepared an ultra-clean H:Si(111) surface [4] and measured the surface phonon dispersion curvesusing HREELS. Secondly, we have performed first-principles density functional calculations with the projector augmented wave functionals, as implemented in VASP, using generalized gradient approximations. We used aslab of six silicon layers and both top and bottom surfaces were terminated with hydrogen atoms. Finally, we have compared with the surface phonon dispersion of deuterium-terminatedSi(111)-($1{\times}1$) surface[5] and led to our conclusions. The Si-H stretching and the bending modes are observed at 258.5 and 78.2 meV, respectively. These energies are the same as the previously reported values [2], but the energy-loss peaks at the lower energy regions are dramatically shifted. Through this combination study, we have formulated the procedure of preparing ultra-clean H:Si(111)/D:Si(111), which was confirmed by HREELS vibrational analysis. The Si surface will be utilized for further nano-physics research as well as for the materials for nano-fubrication.

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Ginsenoside F4 inhibits platelet aggregation and thrombus formation by dephosphorylation of IP3RI and VASP

  • Shin, Jung-Hae;Kwon, Hyuk-Woo;Lee, Dong-Ha
    • Journal of Applied Biological Chemistry
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    • v.62 no.1
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    • pp.93-100
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    • 2019
  • The root of Panax ginseng is used in ethnomedicine throughout eastern Asia and various recent studies have proved that Panax ginseng has inhibitory effects on cardiovascular disease. Each factor causing cardiovascular disease is known to have a very complex process which is achieved by a diverse number of mechanisms. Among these factors, platelets are the most important because they directly participate in thrombogenesis. Therefore, inhibiting the activity of platelets is an essential element for prevention of cardiovascular diseases. Our previous study showed the antiplatelet effects of Korean red ginseng extract and two of its components, ginsenoside Rg3 and ginsenoside Ro. However, the inhibitory mechanism of other ginsenosides remains unclear. Therefore, we investigated the inhibitory mechanism of ginsenoside F4 (G-F4) from Korean red ginseng on the regulation of signaling molecules involved in human platelet aggregation. With the use of G-F4, collagen-induced human platelet aggregation was inhibited in a dose-dependent manner, and it suppressed collagen-induced elevation of $[Ca^{2+}]_i$ mobilization through elevated phosphorylation of inositol 1, 4, 5-triphosphate receptor I ($Ser^{1756}$). In addition, G-F4 inhibited fibrinogen binding to ${\alpha}IIb/{\beta}_3$ during collagen-induced human platelet aggregation. Thus, in the present study, G-F4 showed an inhibitory effect on human platelet activation, suggesting its potential use as a new natural medicine for preventing platelet-mediated cardiovascular diseases.

Calculation of thermal neutron scattering data of MgF2 and its effect on beam shaping assembly for BNCT

  • Jiaqi Hu;Zhaopeng Qiao;Lunhe Fan;Yongqiang Tang;Liangzhi Cao;Tiejun Zu;Qingming He;Zhifeng Li;Sheng Wang
    • Nuclear Engineering and Technology
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    • v.55 no.4
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    • pp.1280-1286
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    • 2023
  • MgF2 as a moderator material has been extensively used in the beam shaping assembly (BSA) that plays an important role in the boron neutron capture therapy (BNCT). Regarded as important for applications, the thermal neutron scattering data of MgF2 were calculated, based on the phonon expansion model. The structural properties of MgF2 were researched by the VASP code based on the ab-initio methods. The PHONOPY code was employed to calculate the phonon density of states. Furthermore, the NJOY code was used to calculate the thermal neutron scattering data of MgF2. The calculated inelastic cross sections plus absorption cross sections are in agreement with the available experimental data. The neutron transport in the BSA has been simulated by using a hybrid Monte-Carlo-Deterministic code NECP-MCX. The results indicated that compared with the calculation of the free gas model, the thermal neutron flux and epithermal neutron flux at the BSA exit port calculated by using the thermal neutron scattering data of MgF2 were reduced by 27.7% and 8.2%, respectively.

Anti-thrombotic effects of ginsenoside Rk3 by regulating cAMP and PI3K/MAPK pathway on human platelets

  • Hyuk-Woo Kwon ;Jung-Hae Shin ;Man Hee Rhee ;Chang-Eun Park ;Dong-Ha Lee
    • Journal of Ginseng Research
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    • v.47 no.6
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    • pp.706-713
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    • 2023
  • Background and objective: The ability to inhibit aggregation has been demonstrated with synthetically derived ginsenoside compounds G-Rp (1, 3, and 4) and ginsenosides naturally found in Panax ginseng 20(S)-Rg3, Rg6, F4, and Ro. Among these compounds, Rk3 (G-Rk3) from Panax ginseng needs to be further explored in order to reveal the mechanisms of action during inhibition. Methodology: Our study focused to investigate the action of G-Rk3 on agonist-stimulated human platelet aggregation, inhibition of platelet signaling molecules such as fibrinogen binding with integrin αIIbβ3 using flow cytometry, intracellular calcium mobilization, dense granule secretion, and thromboxane B2 secretion. In addition, we checked the regulation of phosphorylation on PI3K/MAPK pathway, and thrombin-induced clot retraction was also observed in platelets rich plasma. Key Results: G-Rk3 significantly increased amounts of cyclic adenosine monophosphate (cAMP) and led to significant phosphorylation of cAMP-dependent kinase substrates vasodilator-stimulated phosphoprotein (VASP) and inositol 1,4,5-trisphosphate receptor (IP3R). In the presence of G-Rk3, dense tubular system Ca2+ was inhibited, and platelet activity was lowered by inactivating the integrin αIIb/β3 and reducing the binding of fibrinogen. Furthermore, the effect of G-Rk3 extended to the inhibition of MAPK and PI3K/Akt phosphorylation resulting in the reduced secretion of intracellular granules and reduced production of TXA2. Lastly, G-Rk3 inhibited platelet aggregation and thrombus formation via fibrin clot. Conclusions and implications: These results suggest that when dealing with cardiovascular diseases brought upon by faulty aggregation among platelets or through the formation of a thrombus, the G-Rk3 compound can play a role as an effective prophylactic or therapeutic agent.

Ginsenoside Rk3 suppresses U46619-induced human platelets aggregation through regulation of cAMP and PI3K/Akt pathway (U46619 유도의 사람 혈소판에서 cAMP 및 P I3K/Akt 경로의 조절을 통한 Ginsenoside Rk3의 응집억제 효과)

  • Dong-Ha Lee
    • Journal of Applied Biological Chemistry
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    • v.66
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    • pp.221-226
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    • 2023
  • Proper activation and aggregation of platelets are necessary, but excessive or abnormal aggregation can lead to cardiovascular diseases such as stroke, thrombosis, and atherosclerosis. Therefore, identifying a substance that can regulate or inhibit platelet aggregation is important for preventing and treating these diseases. Several studies have shown that certain ginsenoside compounds in Panax ginseng can inhibit platelet aggregation. Among these compounds, Rk3 (G-Rk3) from Panax ginseng needs to be further explored in order to reveal the mechanisms of action during inhibition. G-Rk3 significantly increased amounts of cyclic adenosine monophosphate (cAMP) and led to significant phosphorylation of cAMP-dependent kinase substrates vasodilator-stimulated phosphoprotein and inositol 1,4,5-trisphosphate receptor. Furthermore, the effect of G-Rk3 extended to the inhibition of PI3K/Akt phosphorylation resulting in the reduced secretion of intracellular granules. Ultimately, G-Rk3 effectively inhibited platelet aggregation. Therefore, we suggest G-Rk3's potential as a prophylactic or therapeutic agent for cardiovascular diseases caused by faulty platelet aggregation.

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Magnetism and Magnetocrystalline Anisotropy of CoFe Thin Films: A First-principles Study (CoFe 박막의 자성과 자기결정이방성에 대한 제일원리계산)

  • Kim, Eun Gu;Jekal, So Young;Kwon, Oryong;Hong, Soon Cheol
    • Journal of the Korean Magnetics Society
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    • v.24 no.2
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    • pp.35-40
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    • 2014
  • We investigate magnetism and magnetocrystalline anisotropy of CoFe thin films, using VASP code in GGA. In this study Co-terminated and Fe-terminated 5-layer CoFe thin films are employed. The Co-terminated CoFe thin film shows two total energy minima at 2-dimensional lattice constants of $2.45{\AA}$ and $2.76{\AA}$. The film of $2.45{\AA}$ has fcc-like structure and the film of $2.76{\AA}$ has bcc-like structure similarly to a bulk CoFe alloy. And the fcc-like film is more stable by the energy difference of about 160 meV compared to the bcc-like film. The Fe-terminated CoFe film shows very complicated behaviour of total energy which is suspected to be closely related to its complex magnetic structure. The Co-terminated CoFe film of $2.76{\AA}$ shows perpendicular magnetocrystalline anisotropy (MCA), while the film of 2.45 does parallel MCA. The Fe-terminated CoFe film also exhibits similar MCA behaviour.