• Title/Summary/Keyword: Molecular structures

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Endoplura jejuensis sp. nov. and Endoplura koreana sp. nov. (Ralfsiales, Phaeophyceae) from Korea based on molecular and morphological analyses

  • Oteng'o, Antony Otinga;Cho, Tae Oh;Won, Boo Yeon
    • ALGAE
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    • v.36 no.3
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    • pp.155-163
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    • 2021
  • The crustose brown algal genus Endoplura has been known as a monotypic genus characterized by its intercalary plurangial reproductive structures composed of 2-4 separate parallel filaments terminated by 2-5 sterile cells and by containing several to many chloroplasts per cell. In this study, Endoplura jejuensis sp. nov. and E. koreana sp. nov. from Korea are newly described based on molecular and morphological analyses. Our phylogenetic analyses of the rbcL gene reveal that E. jejuensis sp. nov. and E. koreana sp. nov. are placed in the same clade with "E. aurea" from Japan with a strong bootstrap supporting value. E. jejuensis is characterized by small and light to dark brown crustose thalli of less than 1 cm diameter, tufts of hairs arising from the basal disc, plurangia composed mostly of two separate parallel reproductive filaments terminated by 2-4 sterile cells, and sessile unangia each with a single paraphysis. E. koreana is distinguished by olive or yellowish-brown crustose thalli of up to 3 cm diameter, tufts of hairs arising from the basal disc, and apical parts of erect filaments, plurangia with 2-5 separate reproductive filaments terminated by 2-8 sterile cells, and sessile unangia with 1-2 paraphyses. Our studies also show that "E. aurea" specimens from Japan may be recognized to be a different species from other Endoplura species.

The effects of temperature and vacancy defect on the severity of the SLGS becoming anisotropic

  • Tahouneh, Vahid;Naei, Mohammad Hasan;Mashhadi, Mahmoud Mosavi
    • Steel and Composite Structures
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    • v.29 no.5
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    • pp.647-657
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    • 2018
  • Geometric imperfections may be created during the production process or setting borders of single-layer graphene sheets (SLGSs). Vacancy defects are an instance of geometric imperfection, so investigating the effect of these vacancies on the mechanical properties of single-layer graphene is extremely important. Since very few studies have been conducted on the structure of imperfect graphene (with the vacancy defect) as an anisotropic structure, further study of this defective structure seems imperative. Due to the vacancy defects and for the proper assessment of mechanical properties, the graphene structure should be considered anisotropic in certain states. The present study investigates the effects of site and size of vacancy defects on the mechanical properties of graphene as an anisotropic structure using the lekhnitskii interaction coefficients and Molecular Dynamic approach. The effect of temperature on the severity of the SLGS becoming anisotropic is also investigated in this study. The results reveal that the amount of temperature has a big effect on the severity of the structure getting anisotropic even for a graphene without any defects. The effect of aspect ratio, temperature and also size and site of vacancy defects on the material properties of the graphene are studied in this research work. According to the present study, using material properties of flawless graphene for imperfect structure can lead to inaccurate results.

Alsidium oliveiranum sp. nov. (Rhodomelaceae, Rhodophyta), an overlooked species from the southwestern Atlantic based on morphology and DNA sequence data

  • Guimaraes, Silvia M.P.B.;Soares, Luanda Pereira;Fujii, Mutue Toyota;Diaz-Tapia, Pilar
    • ALGAE
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    • v.34 no.3
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    • pp.187-198
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    • 2019
  • The exploration of seaweed diversity in poorly studied habitats has often led to the discovery of new species. Sand-covered rocks are an example, as they received less attention than sand-free rocky intertidal habitats during seaweed diversity surveys in Brazil. In sand-covered rocks from Espirito Santo and Rio de Janeiro we found an alga whose morphology was unique among rhodomelacean species previously reported in Brazil. With the aim to clarify the taxonomic identity of this species we studied its morphology, as well as its phylogenetic relationships. Molecular analyses resolved this species in the genus Alsidium (tribe Alsidieae) and differed from sequenced congeners with divergences ${\geq}2.5$ and 4.2% in the rbcL and cox1 genes, respectively. Morphological characters were in agreement with the genus Alsidium, and differed from other species currently recognized in the genus. The species consisted of a basal crust and scarcely branched erect axes with seven pericentral cells covered by a continuous layer of cortical cells. Reproductive structures were formed on clusters of short determinate branches. Therefore, the new species A. oliveiranum is proposed based on morphological and molecular evidence. Our findings contribute to better understand the diversity of the tribe Alsidieae, which is particularly diverse in the Americas.

Structures and Barrier Heights for the Internal Rotation of Ethyl Halides Caculated by ab initio Methods

  • Ryu, Ung-Sik;Lee, Yoon-Sup
    • Bulletin of the Korean Chemical Society
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    • v.15 no.3
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    • pp.221-227
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    • 1994
  • The barrier heights of the internal rotations for ethyl halides calculated by ab initio methods differ from those of experiments by more than 0.2 kcal/mol. The use of basis sets larger than the $6-31G^{\ast}$ set and the inclusion of correlation do not improve the agreement between the calculated and experimental values. The zero-point vibration corrections are substantial in the HF calculations with $6-31G^{\ast}$ basis sets, but become negligible in the MP2 calculations with $6-311G^{{\ast}{\ast}}$ basis sets for $C_2H_5F\;and\;C_2H_5Cl$. It is shown that the rigid rotor approximation and the assumed shape of the potential curve as a cos2${\theta}$ curve could also be the sources of discrepancies between calculated and experimental values. Higher order perturbation corrections narrow the gap between experimental and theoretical values, but there still remains about 10% overestimate of 0.3 kcal/mol. Optimized geometries from the HF and MP2 calculations are in good agreement with those from experiments. Dipole moments calculated from the MP2 densities show slightly better agreement with experiments than those from the HF densities.

Medium-range Orders in Amorphous Alloys and Their Role on the Plasticity: A Molecular Dynamics Viewpoint Study (비정질 합금의 중주기배열구조 및 이 구조가 소성에 미치는 역할: 분자동력학적 연구)

  • Lee, Chang-Myeon;Lee, Mirim;Lee, Kwang-Ryeol;Kang, Kyung-Han;Lee, Byeong-Joo;Lee, Jae-Chul
    • Korean Journal of Metals and Materials
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    • v.48 no.2
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    • pp.101-108
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    • 2010
  • The local structural states of amorphous alloys have been depicted previously via short-range orders (SROs). However, the concept of SROs alone is inadequate and sometimes insufficient to explain the structure-property relation of the amorphous alloys. In this study, we propose new types of medium-range building structures that affect the mechanical properties, plasticity in particular. Using a combination of molecular dynamics simulations and the Voronoi tessellation method, we demonstrate a three-dimensional configuration of icosahedral medium-range orders (I-MROs) and elucidate how these icosahedral orders evolve by the application of shear deformation. It was observed that the structural stability of the icosahedral orders relies largely on how they are linked via percolation and this linking is explained in detail.

Hygrolansamycins A-D, O-Heterocyclic Macrolides from Streptomyces sp. KCB17JA11

  • Jang, Jun-Pil;Lee, Byeongsan;Heo, Kyung Taek;Oh, Tae Hoon;Lee, Hyeok-Won;Ko, Sung-Kyun;Hwang, Bang Yeon;Jang, Jae-Hyuk;Hong, Young-Soo
    • Journal of Microbiology and Biotechnology
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    • v.32 no.10
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    • pp.1299-1306
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    • 2022
  • Six ansamycin derivatives were isolated from the culture broth of Streptomyces sp. KCB17JA11, including four new hygrolansamycins A-D (1-4) and known congeners divergolide O (5) and hygrocin C (6). Compounds 1-5 featured an unusual six-membered O-heterocyclic moiety. The isolation workflow was guided by a Molecular Networking-based dereplication strategy. The structures of 1-4 were elucidated using NMR and HRESIMS experiments, and the absolute configuration was established by the Mosher's method. Compound 2 exhibited mild cytotoxicity against five cancer cell lines with IC50 values ranging from 24.60 ± 3.37 µM to 49.93 ± 4.52 µM.

SUBLAYER THICKNESS DEPENDENCE OF THE OPTICALPROPERTIES OF NI/TI AND Fe/Zr MULTILAERS

  • Lee, Y.P.;Kim, K.W.;Lee, G.M.;Rhee, J.Y.;Szymansky, B.;Dubowik, J.;Kucherenko, A.Yu.;Kudryavstev, Y.V.
    • Journal of the Korean Vacuum Society
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    • v.6 no.S1
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    • pp.70-74
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    • 1997
  • The study of the thickness dependence of the electron energy structure of Fe, Ni, Ti and Zr sublayers in Ni/Ti and Fe/Zr multilayers by using the experimental and computer simulated optical spectroscopy has been performed. A series of Ni/Ti and Fe/Ze multiayered films (MLF) with a bilayer period of 0.5 - 30 nm and constant (Ni/Ti) / different (Fe/Zr) sublayer thickness ratios were prepared by using computer-controlled double-pair target face-to-face sputtering onto a glass substrate at room temperature (RT) Computer simulation of the resulting optical properties of these MLF was carried out by solving of multireflection problem with a matrix method assuming either "sharp" interfaces resulting in rectangular depth profiles of the components or "mixed" (alloy-like) interfaces of variable thickness between pure-metal sublayers. Optical constants of pure bulk metals as well as equiatomic alloy interfaces were employed in these simulations. It was shown that the difference between experimental and simulated optical properties of the investigated MLF increases with decrease in sublayer thickness. This result allows to conclude that the electronic structures of sublayers below 4-5 nm thickness in mlf differ from the corresponding bulk metals.ponding bulk metals.

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MHD Turbulence in ISM and ICM

  • Cho, Hyunjin;Kang, Hyesung;Ryu, Dongsu
    • The Bulletin of The Korean Astronomical Society
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    • v.44 no.2
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    • pp.47.2-47.2
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    • 2019
  • Observations indicate that turbulence in molecular clouds of the interstellar medium (ISM) is highly supersonic (M >> 1) and strongly magnetized (β ≈ 0.1), while in the intracluster medium (ICM) it is subsonic (M <~1) and weakly magnetized (β ≈ 100). Here, M is the turbulent Mach number and β is the ratio of the gas to magnetic pressures. Although magnetohydrodynamic (MHD) turbulence in such environments has been previously studied through numerical simulations, some of its properties as well as its consequences are not yet fully described. In this talk, we report a study of MHD turbulence in molecular clouds and the ICM using a newly developed code based the high-order accurate, WENO (Weighted Essentially Non-Oscillatory) scheme. The simulation results using the WENO code are generally in agreement with those presented in the previous studies with, for instance, a TVD code (Porter et al. 2015 &, Park & Ryu 2019), but reveal more detailed structures on small scales. We here present and compare the properties of simulated turbulences with WENO and TVD codes, such as the spatial distribution of density, the density probability distribution functions, and the power spectra of kinetic and magnetic energies. We also describe the populations of MHD shocks and the energy dissipation at the shocks. Finally, we discuss the implications of this study on star formation processes in the ISM and shock dissipation in the ICM.

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Enantiodiscrimination and molecular docking study of chiral amines as 2-hydroxynaphthaldimine derivatives using amylose derived chiral selectors

  • Suraj Adhikari;Inhee Kang;Swapnil Bhujbal;Wonjae Lee
    • Analytical Science and Technology
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    • v.37 no.5
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    • pp.306-314
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    • 2024
  • This study describes the liquid chromatographic enantiomer separation of three typical chiral amines (α-methylbenzylamine, 2-amino-4-methyl-1-pentanol, and 1-methylheptylamine) as 2-hydroxynaphthaldimine derivatives using six amylose trisphenylcarbamates derived chiral stationary phases (CSPs). It was observed that the structural nature of three chiral amines and the structures of amylose chiral selectors can affect their chiral recognition ability. Among the three analytes as 2-hydroxynaphthaldimine derivatives, in general, the greatest enantioselectivities of aromatic amine analyte (α-methylbenzylamine) were achieved on amylose trisphenylcarbamate derived CSPs and were followed by amino alcohol analyte (2-amino-4-methyl-1-pentanol), and aliphatic amine analyte (1-methylheptylamine). Also, the enantiodiscrimination abilities obtained on the two CSPs, Chiralpak ID and Chiralpak IF, were selectively higher than the other four amylose trisphenylcarbamate derived CSPs for the studied analytes. The underlying chiral recognition mechanism between 2-amino-4-methyl-1-pentanol as 2-hydroxynaphthaldimine derivatives and amylose tris(3,5-dimethylphenylcarbamate) chiral selector of Chiralpak AD-H and Lux Amylose-1 was elucidated by molecular docking study, and it was observed that the intermolecular hydrogen bonding interactions by hydroxyl moiety on the amino alcohol analyte as 2-hydroxynaphthaldimine derivatives were the main interactive forces driving the chiral separation. The obtained binding energies between 2-amino-4-methyl-1-pentanol analyte as 2-hydroxynaphthaldimine derivative and amylose tris(3,5-dimethylphenylcarbamate) chiral selector were in agreement with the experimentally determined enantioseparation and elution order by chiral HPLC.

Chemical Structures and Physiological Activities of Plant Growth Substance, Malformin A's (식물생장조절물질 말포민 A동족체의 화학구조 및 생리활성)

  • Kim, K.W.
    • Korean Journal of Weed Science
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    • v.15 no.1
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    • pp.73-84
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    • 1995
  • Four malformin A's produced by Aspergillus niger van Tiegh. were separated by HPLC equipped with $C_{18}$ reversed-phase column and subjected to structural determination. Amino acid analyses and mass spectra data of the compounds indicate that they structurally resemble the cyclic pentapeptide malformin $A_1$. Their structures were deduced by two dimensional NMR and MS/MS experiments as cyclo-D-Cys-D-Cys-L-Val-D-Leu-L-Ile for $A_1$, cyclo-D-Cys-D-Cys-L-Val-D-Leu-L-Val for $A_2$, cyclo-D-Cys-D-Cys-L-Val-D-Leu-L-Leu for $A_3$, and cyclo-D-Cys-D-Cys-L-Val-D-Ile-L-Val for $A_4$. Among the mal-formin A's, the structure of $A_3$ was identical to that of malformin C, which was produced by A. niger strain AN-1. All the malformin A's caused severe curvatures of corn(Zea mays L.) roots and the activities of the malformin A's with molecular weight 529 were greater than those with molecular weight 515. Malformin $A_1$ caused the corn root curvature by 83% at a concentration of $0.25{\mu}M$. In the mung bean(Phaseolus aureus Roxb.) hypercotyl segment test, however, the molecular weight of malformin A's was not a factor influencing the physiological activities. Malformin $A_1$ stimulated the growth of mung bean hypercotyles by 165% at a $0.1{\mu}M$ concentration.

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