• 제목/요약/키워드: Conformation analysis

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Conformational changes of short, discrete Rouse chain during creep and recovery processes

  • Watanabe, Hiroshi;Inoue, Tadashi
    • Korea-Australia Rheology Journal
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    • 제16권2호
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    • pp.91-99
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    • 2004
  • For the Rouse chain composed of infinite number of beads (continuous limit), conformational changes during the creep and creep recovery processes was recently analyzed to reveal the interplay among all Rouse eigenmodes under the constant stress condition (Watanabe and Inoue, Rheol. Acta, 2004). For completeness of the analysis of the Rouse model, this paper analyzes the conformational changes of the discrete Rouse chain having a finite number of beads (N = 3 and 4). The analysis demonstrates that the chain of finite N exhibits the affine deformation on imposition/removal of the stress and this deformation gives the instantaneous component of the recoverable compliance, $J_{R}$(0) = 1/(N-l)v $k_{B}$T with v and $k_{B}$ being the chain number density and Boltzmann constant, respectively. (This component vanishes for N\longrightarrow$\infty$.) For N = 2, it is known that the chain has only one internal eigenmode so that the affinely deformed conformation at the onset of the creep process does not change with time t and $J_{R}$(t) coincides with $J_{R}$(0) at any t (no transient increase of $J_{R}$(t)). However, for N$\geq$3, the chain has N-l eigenmodes (N-l$\geq$2), and this coincidence vanishes. For this case, the chain conformation changes with t to the non-affine conformation under steady flow, and this change is governed by the interplay of the Rouse eigenmodes (under the constant stress condition). This conformational change gives the non-instantaneous increase of $J_{R}$(t) with t, as also noted in the continuous limit (N\longrightarrow$\infty$).X>).TEX>).X>).

Synthesis and Conformation of Novel 3'-Branched Threosyl-5'-Deoxyphosphonic Acid Nucleoside Analogues

  • Shen, Guang Huan;Kang, Lien;Kim, Eun-Ae;Lee, Won-Jae;Hong, Joon-Hee
    • Bulletin of the Korean Chemical Society
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    • 제33권8호
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    • pp.2574-2580
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    • 2012
  • The discovery that threosyl phosphonate nucleoside (PMDTA, $EC_{50}=2.53{\mu}M$) is a potent anti-HIV agent has led to the synthesis and biological evaluation of 5'-deoxy versions of threosyl phosphonate nucleosides. In the present study, (E)-3'-phosphonoalkenyl and 3'-phosphonoalkyl nucleoside analogues 13, 16, 20 and 23 were synthesized from acetol and tested for anti-HIV activity and cytotoxicity. The adenine analogue 16 was found to exhibit moderate in vitro anti-HIV-1 activity ($EC_{50}=22.2{\mu}M$).

6,6-Dichlorobicyclo[3, 1, 0]hexane-3-carboxylic acid의 합성과 분석 (Synthesis and Analysis of 6,6-dichlorobicyclo[3, 1, 0]hexane-3-carboxylic acid)

  • 이광수;양재건
    • 분석과학
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    • 제14권1호
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    • pp.1-7
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    • 2001
  • 6,6-Dichlorobicyclo[3, 1, 0]hexane-3carboxylic acid를 phase transfer catalyst(PTC)로 benzyl triethylamine chloride(BTEA.Cl)를 사용하여 3-cyclopentenecarboxylic acid로부터 합성하였다. $^1H$ NMR과 $^{13}C$ NMR 분석을 통하여 이 화합물은 boat-like conformation을 갖는 것으로 나타났고 carboxyl group은 trans로 존재하는 것으로 나타났다.

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트롬복산 $A_2$와 트롬복산 $A_2$ 수용체 길항제의 활성형태 (Active Conformation of Thromboxane $A_2$ and Thromboxane $A_2$ Receptor Antagonists)

  • 이종달;도성탁
    • 약학회지
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    • 제41권6호
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    • pp.765-772
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    • 1997
  • Conformational analyses on thromboxane $A_2$ (Tx$A_2$) and thromboxane $A_2$ receptor antagonists (TxRA) were carried out by molecular mechanics method. Based on the assumption that active conformer is the nonintrahydrogen bonding and more stable former of Tx$A_2$ and TxRA, the molecular structural requirements for potent TxA2 receptor antagonists are like below: 1) The distance is 5.0-5.6${\AA}$ between C atom of carboxyl group and S atom of sulfonyl group or C atom which is bonded to hydroxyl group in the active conformers. 2) The putative active conformers of Tx$A_2$and TxRAs are hairpin-like forms.

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Genetic Differentiation of Phytoplasma Isolates by DNA Heteroduplex Mobility Assay and Single-Strand Conformation Polymorphism Analysis

  • Cha, Byeongjin;Han, Sangsub
    • The Plant Pathology Journal
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    • 제18권6호
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    • pp.308-312
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    • 2002
  • Heteroduplex mobility assay (HMA) and single-strand conformation polymorphism (SSCP) analyses combined with PCR were developed for genetic differentiation of various phytoplasma isolates. In the HMA and SSCP analyses, differences in the mobility shifts and the SSCP band patterns identified three distinct types of phyto-plasmas: Type Ⅰ, jujube witches'-broom (JWB) and ligustrum witches'-broom (LiWB); Type Ⅱ, mulberry dwarf(MD) and sumac witches'-broom (SuWB); and Type Ⅲ, paulownia witches'-broom (PaWB). Results of the sequence analyses revealed that phytoplasmas of JWB and MD had 100% homology with LiWB and SuWB, respectively. On the other hand, PaWB phyto-plasma had 97.8% homology with MD phytoplasma. The PCR-HMA and SSCP techniques were very useful in determining variations in sequence among several isolates of phytoplasmas. Furthermore, the methods were rapid, economical, highly sensitive, and easy to handle with the gels.

Conformational Studies of Sulfonylurea Herbicides : Bensulfuron Methyl and Metsulfuron Methyl

  • Young Kee Kang;Dae Whang Kim
    • Bulletin of the Korean Chemical Society
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    • 제11권2호
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    • pp.144-149
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    • 1990
  • Conformational free energy calculations using an empirical potential function (ECEPP/2) and the hydration shell model were carried out on the sulfonylurea herbicides of bensulfuron methyl (Londax) and metsulfuron methyl (Ally). The conformational energy was minimized from starting conformations which included possible combinations of torsion angles in the molecule. The conformational entropy of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecule in aqueous solution, the hydration free energy of each group was calculated and compared each other. It was found that the low-free-energy conformations of two molecules in aqueous solution prefer the overall folded structure, in which an interaction between the carbonyl group of ester in aryl ring and the first amido group of urea bridge plays an important role. From the analysis of total free energy, the hydration and conformational entropy are known to be essential in stabilizing low-free-energy conformations of Londax, whereas the conformational energy is proved to be a major contribution to the total free energy of low-free-energy conformations of Ally.

Design, Combinatorial Library Synthesis and Biological Evaluation of Nonpeptide Scaffold for Beta Turns

  • Im, I-Sak;Thomas R.Webb;Dona Chianelli;Kim, Yong-Chul
    • 대한약학회:학술대회논문집
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    • 대한약학회 2003년도 Proceedings of the Convention of the Pharmaceutical Society of Korea Vol.2-1
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    • pp.91-91
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    • 2003
  • The beta-turn has been implicated as an important conformation for biological recognition of peptides or proteins. We adapted the concept of general Ca atom positioning from the cluster analysis and recombination of each ideal beta-turn conformation pattern by Garland and Dean (1. Computer-Aided Molecular Design, 1999, 13, 469) as one strategy of designing non-peptide beta-turn scaffolds. (omitted)

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INTERNATIONAL COMPARATIVE STUDY ON "KOUJI-KANRI (CONSTRUCTION SUPERVISION)" AS CONSTRUCTION CONFORMATION

  • Takashi Saito;Shuzo Furusaka;Takashi Kaneta
    • 국제학술발표논문집
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    • The 1th International Conference on Construction Engineering and Project Management
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    • pp.452-458
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    • 2005
  • The Japanese construction industry has faced on lack of quality that is one of the strong confidence fields. It is said that the main reason of this trend is in the case of construction supervisor's defects. But real problems are both the degree of drawing's completion and design activities in construction phase by architect. The purpose of this paper examines that the role of construction supervisor in Japan is changing to the management field and construction conformation, based on the analysis of the WBS based on international comparison among Korea, China, the UK, the US, and Japan.

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Raman Detection of Protein Interfacial Conformations

  • Jang, Mi-Jin;Cho, Il-Young;Callahan, Patricia
    • BMB Reports
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    • 제30권5호
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    • pp.352-355
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    • 1997
  • The surface adsorbed protein conformations onto the vaccine adjuvants were observed with a Raman spectroscopy by using the maximum adsorption conditions described previously. The adsorbed state Raman vibrational spectra and subsequent spectral analysis display no conformational changes for BSA or IgG relative to their native species in solution.

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