• Title/Summary/Keyword: molecular interactions

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Unusual Alignment of Liquid Crystals on Rubbed Films of Polyimides with Fluorenyl Side Groups

  • Hahm, Suk-Gyu;Lee, Taek-Joon;Chang, Tai-Hyun;Jung, Jin-Chul;Zin, Wang-Cheol;Ree, Moon-Hor
    • Proceedings of the Polymer Society of Korea Conference
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    • 2006.10a
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    • pp.239-239
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    • 2006
  • In the present study, we synthesized CBDA-FDA and its analogue, poly(4,4' -(9,9-fluorenyl)diphenylene pyromellitimide) (PMDA-FDA), and then investigated quantitatively the orientational distributions of the polymer chain segments in the surfaces of their films by using linearly polarized Fourier transform infrared (FTIR) spectroscopy and optical retardation analysis. We also examined the films' surface topographies using high spatial resolution atomic force microscopy (AFM). Further, rubbed films were used to assemble antiparallel and $90^{\circ}-twisted$ nematic (TN) LC cells, and the alignment behaviors, pretilt angles and anchoring energies of the LC molecules in the cells were determined. The films were found to have very interesting surface morphologies and LC alignment behaviors, which have not previously been reported. The observed LC alignments, pretilt angles and anchoring energies are discussed by taking into account the interactions of the LC molecules with the oriented polymer chain segments and the surface morphologies.

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Molecular gas properties under ICM pressure: A Case study of NGC4402

  • Hahn, You-Jin;Chung, Ae-Ree
    • The Bulletin of The Korean Astronomical Society
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    • v.37 no.1
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    • pp.41.1-41.1
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    • 2012
  • Interactions between the galactic interstellar medium (ISM) and the intra cluster medium (ICM) are believed to be one of the main processes affecting galaxy evolution in cluster environments. The aim of our research is to study the molecular gas properties of a galaxy under the ICM pressure in the cluster environment. It has been well known that cluster galaxies are deficient in atomic hydrogen gas (HI gas) compared to their field counterparts and now there is much evidence that low density ISM is being removed by ram pressure due to ICM wind. Meanwhile, no significant molecular gas deficiency of the cluster galaxy population has been found yet they show overall lower star formation rate than galaxies in the field, and it is still puzzling how the star formation could decrease without stripping of dense molecular gas. To address this issue, we probe the detailed molecular gas properties of NGC 4402, located near the cluster center, as part of a study of four spiral galaxies in the Virgo Cluster. NGC 4402 is well known undergoing ram pressure stripping with a truncated HI disk($D_{HI}/D_{opt}$ - 0.75 and only 36% of HI gas compare to field galaxies of a similar size) and a disturbed gas morphology. Comparing the high resolution 12CO and 13CO data of NGC 4402 from the Sub Millimeter Array (SMA) with existing other wavelength data, we probe the spatial distribution and a physical condition of molecular gas under strong ICM pressure. We discuss the star formation activity might have been altered and hence how the global color of NGC4402 would change in the future.

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Fibrolytic Rumen Bacteria: Their Ecology and Functions

  • Koike, Satoshi;Kobayashi, Yasuo
    • Asian-Australasian Journal of Animal Sciences
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    • v.22 no.1
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    • pp.131-138
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    • 2009
  • Among rumen microbes, bacteria play important roles in the biological degradation of plant fiber due to their large biomass and high activity. To maximize the utilization of fiber components such as cellulose and hemicellulose by ruminant animals, the ecology and functions of rumen bacteria should be understood in detail. Recent genome sequencing analyses of representative fibrolytic bacterial species revealed that the number and variety of enzymes for plant fiber digestion clearly differ between Fibrobacter succinogenes and Ruminococcus flavefaciens. Therefore, the mechanism of plant fiber digestion is also thought to differ between these two species. Ecology of individual fibrolytic bacterial species has been investigated using pure cultures and electron microscopy. Recent advances in molecular biology techniques complement the disadvantages of conventional techniques and allow accurate evaluation of the ecology of specific bacteria in mixed culture, even in situ and in vivo. Molecular monitoring of fibrolytic bacterial species in the rumen indicated the predominance of F. succinogenes. Nutritive interactions between fibrolytic and non-fibrolytic bacteria are important in maintaining and promoting fibrolytic activity, mainly in terms of crossfeeding of metabolites. Recent 16S rDNA-based analyses suggest that presently recognized fibrolytic species such as F. succinogenes and two Ruminococcus species with fibrolytic activity may represent only a small proportion of the total fibrolytic population and that uncultured bacteria may be responsible for fiber digestion in the rumen. Therefore, characterization of these unidentified bacteria is important to fully understand the physiology and ecology of fiber digestion. To achieve this, a combination of conventional and modern techniques could be useful.

A Novel Approach to Controlling CaCO3 Crystalline Assembly by Changing the Concentration of Poly(aspartic acid)

  • Zhou, Hongjian;Gao, Yanmin;Hwang, Sun-Gu;Lee, Dong-Yun;Park, Jung-Youn;Lee, Jae-Beom
    • Bulletin of the Korean Chemical Society
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    • v.32 no.11
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    • pp.4027-4034
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    • 2011
  • $CaCO_3$ crystalline structures having novel assemblies were in situ fabricated as analogs of naturally occurring proteins and polysaccharides for biomineralization. The calcite crystal was mineralized in a poly(vinyl alcohol)-$Ca^{2+}$ complex film immersed in a $Na_2CO_3$ solution containing poly(aspartic acid). The morphology and size of the $CaCO_3$ crystals were tuned by varying the concentration of poly(aspartic acid). The mechanisms of their nucleation orientation and formation were investigated experimentally and through molecular dynamics (MD) simulations in order to obtain a better understanding of the interactions between the polymers and the crystal at the molecular level. Both the MD results and experimental results indicate that the interaction between PVA and calcite mainly depends on the concentration of the polymer. The novel approach proposed herein for the fabrication of inorganic crystalline assembly structures can be used to fabricate precise crystalline structures.

Docking Study of Biflavonoids, Allosteric Inhibitors of Protein Tyrosine Phosphatase 1B

  • Lee, Jee-Young;Jung, Ki-Woong;Woo, Eun-Rhan;Kim, Yang-Mee
    • Bulletin of the Korean Chemical Society
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    • v.29 no.8
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    • pp.1479-1484
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    • 2008
  • Protein tyrosine phosphatase (PTP) 1B is the superfamily of PTPs and a negative regulator of multiple receptor tyrosine kinases (RTKs). Inhibition of protein tyrosine phosphatase 1B (PTP1B) has been proposed as a strategy for the treatment of type 2 diabetes and obesity. Recently, it has been reported that amentoflavone, a biflavonoid extracted from Selaginella tamariscina, inhibited PTP1B. In the present study, docking model between amentoflavone and PTP1B was determined using automated docking study. Based on this docking model and the interactions between the known inhibitors and PTP1B, we determined multiple pharmacophore maps which consisted of five features, two hydrogen bonding acceptors, two hydrogen bonding donors, and one lipophilic. Using receptor-oriented pharmacophore-based in silico screening, we searched the biflavonoid database including 40 naturally occurring biflavonoids. From these results, it can be proposed that two biflavonoids, sumaflavone and tetrahydroamentoflavone can be potent allosteric inhibitors, and the linkage at 5',8''-position of two flavones and a hydroxyl group at 4'-position are the critical factors for their allosteric inhibition. This study will be helpful to understand the mechanism of allosteric inhibition of PTP1B by biflavonoids and give insights to develop potent inhibitors of PTP1B.

Heterometal-Coordinated Monomeric Concanavalin A at pH 7.5 from Canavalia ensiformis

  • Chung, Nam-Jin;Park, Yeo Reum;Lee, Dong-Heon;Oh, Sun-Young;Park, Jung Hee;Lee, Seung Jae
    • Journal of Microbiology and Biotechnology
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    • v.27 no.12
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    • pp.2241-2244
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    • 2017
  • The structure of concanavalin A (ConA) has been studied intensively owing to its specific interactions with carbohydrates and its heterometal ($Ca^{2+}$ and $Mn^{2+}$) coordination. Most structures from X-ray crystallography have shown ConA as a dimer or tetramer, because the complex formation requires specific crystallization conditions. Here, we reported the monomeric structure of ConA with a resolution of $1.6{\AA}$, which revealed that metal coordination could trigger sugar-binding ability. The calcium coordination residue, Asn14, changed the orientation of carbohydrate-binding residues and biophysical details, including structural information, providing valuable clues for the development and application of detection kits using ConA.

Homeodomain-leucine Zipper Proteins Interact with a Plant Homologue of the Transcriptional Co-activator Multiprotein Bridging Factor 1

  • Zanetti, Maria Eugenia;Chan, Raquel L.;Godoy, Andrea V.;Gonzalez, Daniel H.;Casalongue, Claudia A.
    • BMB Reports
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    • v.37 no.3
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    • pp.320-334
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    • 2004
  • StMBF1 (Solanum tuberosum multiprotein bridging factor 1) is a plant member of the MBF1 family of transcriptional co-activators. In an attempt to understand the role of StMBF1, we analyzed its interaction with plant transcription factors of the homeodomain-leucine zipper (Hd-Zip) family, a group of proteins with a typical leucine zipper motif adjacent to a homeodomain. StMBF1 is able to interact in vitro with the Hd-Zip protein Hahb-4 both in the presence and absence of DNA. Upon binding, StMBF1 increases the DNA binding affinity of Hahb-4, and of another plant homeodomain containing protein from the GL2/Hd-Zip IV family, HAHR-1. The biological role of interactions is discussed in this paper.

Release of Oxygen from a Nano-sized Water Droplet Observed using Molecular Dynamics

  • Lee, Chang-Han;Ambrosia, Matthew Stanley
    • Journal of Environmental Science International
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    • v.25 no.7
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    • pp.927-935
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    • 2016
  • Dissolved oxygen is necessary for many biological processes as well as many industrial practices. Dissolved oxygen released from water in dissolved air flotation (DAF) systems can be have many different applications. However, DAF systems are very costly to operate. To develop more efficient DAF systems, a deeper understanding of the process of oxygen being released from water is required. In this study, molecular dynamics (MD) simulations were used to simulate 100 oxygen molecules surrounded by 31002 water molecules at temperatures ranging from $0^{\circ}C$ to $100^{\circ}C$. Simulations were carried out for 10 ns, during which, in most cases, all the oxygen molecules were released from the water droplet. With MD simulations, visualization of the molecules escaping the water droplet was possible, which aided the understanding of the interactions between molecules at the nano-scale. The results showed that as the oxygen molecules moved near the edge of the water droplet that the oxygen molecules hesitated before escaping the water droplet or returned to the interior of the water droplet. This was because of the attractive forces between the water and oxygen molecules. Moreover, after most of the oxygen molecules were released from the droplet, some were found to return to the droplet's edge or even the interior of the droplet. It was also confirmed that oxygen molecules were released at a faster rate at higher temperatures.

Prions and Prion Diseases: Fundamentals and Mechanistic Details

  • Ryou, Chong-Suk
    • Journal of Microbiology and Biotechnology
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    • v.17 no.7
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    • pp.1059-1070
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    • 2007
  • Prion diseases, often called transmissible spongiform encephalopathies (TSEs), are infectious diseases that accompany neurological dysfunctions in many mammalian hosts. Prion diseases include Creutzfeldt-Jakob disease (CJD) in humans, bovine spongiform encephalopathy (BSE, "mad cow disease") in cattle, scrapie in sheep, and chronic wasting disease (CWD) in deer and elks. The cause of these fatal diseases is a proteinaceous pathogen termed prion that lacks functional nucleic acids. As demonstrated in the BSE outbreak and its transmission to humans, the onset of disease is not limited to a certain species but can be transmissible from one host species to another. Such a striking nature of prions has generated huge concerns in public health and attracted serious attention in the scientific communities. To date, the potential transmission of prions to humans via foodborne infection and iatrogenic routes has not been alleviated. Rather, the possible transmission of human to human or cervids to human aggravates the terrifying situation across the globe. In this review, basic features about prion diseases including clinical and pathological characteristics, etiology, and transmission of diseases are described. Based on recently accumulated evidences, the molecular and biochemical aspects of prions, with an emphasis on the molecular interactions involved in prion conversion that is critical during prion replication and pathogenesis, are also addressed.

Molecular Dynamics Simulation of Cluster-Seed Affects on Heterogeneous Nucleation (분자동력학을 이용한 클러스터핵 주변의 이종핵형성 모사)

  • Suh, Dong-Uk;Jung, Seung-Chai;Yoon, Woong-Sup
    • Proceedings of the KSME Conference
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    • 2008.11a
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    • pp.1885-1890
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    • 2008
  • 3-D heterogeneous nucleation was simulated by classical molecular dynamics (MD), where the Lennard-Jones (LJ) gas and solid cluster-seed molecules have argon and aluminum properties, respectively. There are three shapes of cluster-seeds, cube, rod, and sphere, and three classes of masses and the simulation took place under nine supersaturation ratios, making a total of 81 calculations. Results show that the dimension of the cluster-seed highly affects the rates of cluster development. In order to analyze heterogeneous nucleation above and below the critical supersaturation ratio, growth rate and liquefaction rate were separately defined to supplement the investigation. Design of experiments (DOE) was used for analysis which displayed that the shape and mass of the cluster-seed are prominent for the growth rate, while the supersaturation ratio is most significant followed by the mass for liquefaction rate. The significance of the supersaturation ratio for overall liquefaction suggests that thermal diffusion is more dominant than mass interactions for this system.

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