• Title/Summary/Keyword: Molecular structures

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Evaluation of Internal Structure and Morphology of Poly(benzyl ether) Dendrimers by Molecular Dynamics Simulations

  • Hong, Taewan;Kim, Hyung-Il
    • Macromolecular Research
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    • v.12 no.2
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    • pp.178-188
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    • 2004
  • We performed molecular dynamics (MD) simulations at 300 K on a series of poly(benzyl ether) (PBE) dendrimers having a different core functionalities. We used the rotational isomeric state Metropolis Monte Carlo (RMMC) method to construct the initial configuration in a periodic boundary cell (PBC) before the MD simulations were undertaken. To elucidate the effects that the structural features have on the chain dimension, the overall internal structure, and the morphology, we monitored the radii of gyration, R$\sub$g/ and the conformational changes during the simulations. The PBE dendrimers in a glassy state adopted less-extended structures when compared with the conformations obtained from the RMMC calculations. We found that R$\sub$g/ of the PBE dendrimer depends on the molecular weight, M, according to the relation, R$\sub$g/∼M$\^$0.22/. The radial distributions of the dendrimers were developed identically in the PBC, irrespective of the core functionality. A gradual decrease in radial density resulted from the fact that the terminal branch ends are distributed all over the molecule, except for the core region.

Structural insights of homotypic interaction domains in the ligand-receptor signal transduction of tumor necrosis factor (TNF)

  • Park, Young-Hoon;Jeong, Mi Suk;Jang, Se Bok
    • BMB Reports
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    • v.49 no.3
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    • pp.159-166
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    • 2016
  • Several members of tumor necrosis factor receptor (TNFR) superfamily that these members activate caspase-8 from death-inducing signaling complex (DISC) in TNF ligand-receptor signal transduction have been identified. In the extrinsic pathway, apoptotic signal transduction is induced in death domain (DD) superfamily; it consists of a hexahelical bundle that contains 80 amino acids. The DD superfamily includes about 100 members that belong to four subfamilies: death domain (DD), caspase recruitment domain (CARD), pyrin domain (PYD), and death effector domain (DED). This superfamily contains key building blocks: with these blocks, multimeric complexes are formed through homotypic interactions. Furthermore, each DD-binding event occurs exclusively. The DD superfamily regulates the balance between death and survival of cells. In this study, the structures, functions, and unique features of DD superfamily members are compared with their complexes. By elucidating structural insights of DD superfamily members, we investigate the interaction mechanisms of DD domains; these domains are involved in TNF ligand-receptor signaling. These DD superfamily members play a pivotal role in the development of more specific treatments of cancer.

A Study on Displacement Current Characteristics of DLPC Monolayer (I) (DLPC 인지질 단분자막의 변위전류 특성 연구 (I))

  • Song, Jin-Won;Lee, Kyung-Sup;Choi, Yong-Sung
    • The Transactions of The Korean Institute of Electrical Engineers
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    • v.56 no.1
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    • pp.117-122
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    • 2007
  • LB method is one of the most interesting technique to arrange certain molecular groups at precise position relative to others. Also, the LB deposition technique can fabricate extremely thin organic films with a high degree of control over their thickness and molecular architecture. In this way, new thin film materials can be built up at the molecular level, and the relationship between these artificial structures and the properties of materials can be explored. In this paper, evaluation of physical properties was made for dielectric relaxation phenomena by the detection of the surface pressures and displacements current on the monolayer films of phospolipid monomolecular DLPC. Lipid thin films were manufacture by detecting deposition for the accumulation and the current was measured after the electric bias was applied across the manufactured MIM device. It is found that the phospolipid monolayer of dielectric relaxation takes a little time and depend on the molecular area. When electric bias is applied across the manufactured MIM device by the deposition condition of phospolipid mono-layer, it wasn't breakdown when the higher electric field to impress by increase of deposition layers.

Structural and Functional Insight into Proliferating Cell Nuclear Antigen

  • Park, So Young;Jeong, Mi Suk;Han, Chang Woo;Yu, Hak Sun;Jang, Se Bok
    • Journal of Microbiology and Biotechnology
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    • v.26 no.4
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    • pp.637-647
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    • 2016
  • Proliferating cell nuclear antigen (PCNA) is a critical eukaryotic replication accessory factor that supports DNA binding in DNA processing, such as DNA replication, repair, and recombination. PCNA consists of three toroidal-shaped monomers that encircle double-stranded DNA. The diverse functions of PCNA may be regulated by its interactions with partner proteins. Many of the PCNA partner proteins generally have a conserved PCNA-interacting peptide (PIP) motif, located at the N- or C- terminal region. The PIP motif forms a 310 helix that enters into the hydrophobic groove produced by an interdomain-connecting loop, a central loop, and a C-terminal tail in the PCNA. Post-translational modification of PCNA also plays a critical role in regulation of its function and binding partner proteins. Structural and biochemical studies of PCNA-protein will be useful in designing therapeutic agents, as well as estimating the outcome of anticancer drug development. This review summarizes the characterization of eukaryotic PCNA in relation to the protein structures, functions, and modifications, and interaction with proteins.

Molecular Association of Glucose Transporter in the Plasma Membrane of Rat Adipocyte

  • Hah, Jong-Sik
    • The Korean Journal of Physiology
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    • v.25 no.2
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    • pp.115-123
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    • 1991
  • Molecular association of glucose transporters with the other proteins in the plasma membrane was assessed by gel electrophoresis and immunoblot techniques. Approximately $31.5{\pm}5.1%$ of GLUT-4, $64.8{\pm}2.7%$ of clathrin, 48.7% of total protein in the plasma membrane (PM) were found insoluble upon extraction with 1% Tx-100. Sodium dodecyl sulfate polyacrylamide gel electrophoresis revealed that the Tx-100 insoluble PM fraction contained about 4 major polypeptides with apparent molecular weight of above 200, 100-120, 80 and 30-35 KDa that were readily removed upon wash with a high pH buffer which is known to remove clathrin and 0.5 M Tris-buffer which is known to remove assembly proteins (AP). Immunoblotting of GLUT4 and clathrin against specific antibodies showed that GLUT-4 and clathrin were co-solubilized up to 84.6% and 82.7% respectively by wash with a high pH buffer and 1% Tx-100. When the membrane was pre-washed with a high pH buffer and 0.5 M Tris solution, GLUT4 and clathrin were not solubilized further suggesting that GLUT4 molecules are in molecular association with clathrin, AP and/or other extrinsic membrane proteins in plasma membrane and the formation of clathrin-coated structures might be involved in insulin stimulated glucose transporter translocation mechanism.

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Synchrotron X-ray Reflectivity Studies on Nanoporous Low Dielectric Constant Organosilicate Thin Films

  • Oh, Weon-Tae;Park, Yeong-Do;Hwang, Yong-Taek;Ree, Moon-Hor
    • Bulletin of the Korean Chemical Society
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    • v.28 no.12
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    • pp.2481-2485
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    • 2007
  • Spatially resolved, quantitative, non-destructive analysis using synchrotron x-ray reflectivity (XR) with subnano-scale resolution was successfully performed on the nanoporous organosilicate thin films for low dielectric applications. The structural information of porous thin films, which were prepared with polymethylsilsesquioxane and thermally labile 4-armed, star-shaped poly(ε-caprolactone) (PCL) composites, were characterized in terms of the laterally averaged electron density profile along with a film thickness as well as a total thickness. The thermal process used in this work caused to efficiently undergo sacrificial thermal degradation, generating closed nanopores in the film. The resultant nanoporous films became homogeneous, well-defined structure with a thin skin layer and low surface roughness. The average electron density of the calcined film reduced with increase of the initial porogen loading, and finally leaded to corresponding porosity ranged from 0 to 22.8% over the porogen loading range of 0-30 wt%. In addition to XR analysis, the surface and the inner structures of films are investigated and discussed with atomic force and scanning electron microscopy images.

Density Functional Study on the C-H Bond Cleavage of Aldimine by a Rhodium(I) Catalyst

  • Yoo, Kyung-Hwa;Jun, Chul-Ho;Choi, Cheol-Ho;Sim, Eun-Ji
    • Bulletin of the Korean Chemical Society
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    • v.29 no.10
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    • pp.1920-1926
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    • 2008
  • We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl$(PH_3)_2$] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.

Physiological roles of N-acetylglucosaminyltransferase V (GnT-V) in mice

  • Miyoshi, Eiji;Terao, Mika;Kamada, Yoshihiro
    • BMB Reports
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    • v.45 no.10
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    • pp.554-559
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    • 2012
  • Oligosaccharide modification by N-acetylglucosaminyltransferase-V (GnT-V), a glycosyltransferase encoded by the Mgat5 gene that catalyzes the formation of ${\beta}1$,6GlcNAc (N-acetylglucosamine) branches on N-glycans, is thought to be associated with cancer growth and metastasis. Overexpression of GnT-V in cancer cells enhances the signaling of growth factors such as epidermal growth factor by increasing galectin-3 binding to polylactosamine structures on receptor N-glycans. In contrast, GnT-V deficient mice are born healthy and lack ${\beta}1$,6GlcNAc branches on N-glycans, but develop immunological disorders due to T-cell dysfunction at 12-20 months of age. We have developed Mgat5 transgenic (Tg) mice (GnT-V Tg mice) using a ${\beta}$-actin promoter and found characteristic phenotypes in skin, liver, and T cells in the mice. Although the GnT-V Tg mice do not develop spontaneous cancers in any organs, there are differences in the response to external stimuli between wild-type and GnT-V Tg mice. These changes are similar to those seen in cancer progression but are unexpected in some aspects. In this review, we summarize what is known about GnT-V functions in skin and liver cells as a means to understand the physiological roles of GnT-V in mice.

Additive Fabrication of Patterned Multi-Layered Thin Films of Ta2O5 and CdS on ITO Using Microcontact Printing Technique

  • Lee, Jong-Hyeon;Woo, Soo-Yeun;Kwon, Young-Uk;Jung, Duk-Young
    • Bulletin of the Korean Chemical Society
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    • v.24 no.2
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    • pp.183-188
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    • 2003
  • The micro-patterning of multi-layered thin films containing CdS and $Ta_2O_5$ layers on ITO substrate with various structures was successfully obtained by combining three different techniques: chemical solution depositions, sol-gel, and microcontact printing (μCP) methods using octadecyltrichlorosilane (OTS) as the organic thin layer template. $Ta_2O_5$ layer was prepared by sol-gel casting and CdS one obtained by chemical solution deposition, respectively. Parallel and cross patterns of multi-layers with $Ta_2O_5$ and CdS films were fabricated additively by successive removal of OTS layer pre-formed. This study presents the designed architectures consisting of the two types of feature having horizontal dimensions of 170 ㎛ and 340 ㎛ with constant thickness ca. 150 nm of each deposited materials. The thin film lay-out of the cross-patterning is composed of four regions with chemically different layer compositions, which are confirmed by Auger electron microanalysis.

The Crystal and Molecular Structures of Neo-inositol and Two Forms of Scyllo-inositol (Neo-inositol 및 Scyllo-inositol의 結晶 및 分子 構造)

  • Yeon, Younghee
    • Korean Journal of Crystallography
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    • v.12 no.3
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    • pp.150-156
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    • 2001
  • Nea-inositol is triclinic P???, with a =4.799(1), b=6.520(1), c=6.505(1) Å, α=70.61(1), β=69.41(1), γ=73.66(1)°, Z=1, molecular symmetry ???. Scyllo-inositol, from A, is monoclinic, P2₂/c, with a=5.089(1), c=11.948(2)Å, β=116.98(2)°, Z=2, molecular symmetry ???. Form B is triclinic, P???, with a=6.725(1), b=6.797(1), c=8.635(2)° Å, α=95.45(2), β=99.49(2), γ=99.19(2)°, Z=2, molecular symmetry ???. This crystal structure is pseudo-monoclinic, having two centrosymmetrical molecules with the almost identical conformation and orientation in the crystal lattice. The molecules have the expected chair conformations with puckering parameters of Q=0.609(2)Å for n대, 0.581(2)Å for Scyllo-A, and 0.566(2) Å for Scyllo-B. The bond lengths and angles are normal, C-C, 1.505 to 1.531 8A, C-O, 1.415 to 1.440 Å, C-C-C, 108.2 to 112.9°. The molecules are linked by systems of finite and infinite chains of hydrogen bonds.

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