• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3241-3246
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• 2010

NHERF ($Na^+/H^+$ exchanger regulatory factor) and E3KARP (NHE3 kinase A regulatory protein) play important roles in membrane targeting, trafficking and sorting of ion channels, transmembrane receptors and signaling proteins in many tissues. Each of these proteins contains two PDZ (PSD-95/Dlg-1/ZO-1) domains, which mediate the assembly of transmembrane and cytosolic proteins into functional signal transduction complexes. The interaction between NHERF and E3KARP was investigated by surface plasmon resonance spectroscopy (BIAcore), fluorescence measurement, His-tagged pull-down experiment, and size-exclusion column (SEC) chromatography. BIAcore experiments revealed that NHERF bound to E3KARP with an apparent $K_D$ of 7 nM. Fluorescence emission spectra of the NHERF-E3KARP complex suggested that the tight interaction between these proteins was accompanied by significant conformational changes in one or both. The CD spectra of NHERF and E3KARP show that the conformational changes of these proteins were dependent on pH and temperature. These results implicate that the NHERF-E3KARP complex allows intracellular signaling complexes to form through PDZ-PDZ interactions.

• Bulletin of the Korean Chemical Society
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• 제29권3호
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• pp.590-594
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• 2008

The inclusion complexes of cyclodextrins (CDs) with flavones in aqueous solution were investigated by phase solubility measurements. The effect of b -cyclodextrin (b -CD), heptakis (2,6-di-O-methyl) b -cyclodextrin (DM-b -CD) and 2-hydroxypropyl-b -cyclodextrin (HP-b -CD) on the aqueous solubility of three flavones, namely, chrysin, apigenin and luteolin was investigated, respectively. Solubility enhancements of all flavones obtained with three CDs followed the rank order: HP-b -CD > DM-b -CD > b -CD, and besides, CDs show higher stability constant on luteolin than that on others flavones. 1H-nuclear magnetic resonance (NMR) spectroscopy and molecular modeling was used to help establish the model of interaction of the CDs with luteolin. NMR spectroscopic analysis suggested that A-C ring, and part of the B ring of luteolin display favorable interaction with the CDs, which was also confirmed by docking studies based on the molecular simulation. The observed augmentation of solubility of luteolin by three CDs was explained by the difference of electrostatic interaction of each complex, especially hydrogen bonding.

• Bulletin of the Korean Chemical Society
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• 제28권6호
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• pp.1005-1009
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• 2007

Leukotriene B4 (LTB4) is a potent chemoattractant for leukocytes and considered to be an inflammatory mediator. Human BLT2 (hBLT2) is a low-affinity G-protein coupled receptor for LTB4 and mediates pertussis toxin-sensitive chemotactic cell movement. Here, we dissected the interaction between hBLT2 and G-protein alpha subunits using GST fusion proteins containing intracellular regions of hBLT2 and various Gα protein including Gα i1, Gα i2, Gα i3, Gα s1, Gα o1, and Gα z. Among the tested Gα subunits, Gα i3 showed the highest binding to the third intracellular loop region of hBLT2 with a dissociation constant (KD) of 5.0 × 10?6 M. These results suggest that Gα i3 has the highest affinity to hBLT2, and the third intracellular loop region of hBLT2 is the major component for the interaction with Gα i3.

• Bulletin of the Korean Chemical Society
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• 제34권8호
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• pp.2466-2472
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• 2013

Human immunodeficiency virus type-1 (HIV-1) is a causative agent of Acquired immunodeficiency syndrome (AIDS), which has affected a large population of the world. Viral envelope glycoprotein (gp120) is an intrinsic protein for HIV-1 to enter into human host cells. Molecular docking guided molecular dynamics (MD) simulation was performed to explore the interaction mechanism of heterobiaryl derivative with gp120. MD simulation result of inhibitor-gp120 complex demonstrated stability. Our MD simulation results are consistent with most of the previous mutational and modeling studies. Inhibitor has an interaction with the CD4 binding region. Van der Waals interaction between inhibitor and Val255, Thr257, Asn425, Met426 and Trp427 were important. This preliminary MD model could be useful in exploiting heterobiaryl-gp120 interaction in greater detail, and will likely to shed lights for further utilization in the development of more potent inhibitors.

• 대한화학회지
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• 제29권3호
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• pp.304-310
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• 1985

송아지 흉선 nucleohistone의 DNase 1에 對한 susceptibility와 相互作用의 cooperativity에 미치는 spermine의 效果를 nucleostone의 構造變移와 關聯시켜 調査하였다. 이들 data로 부터 nucleohistone은 遊離 DNA와는 對照的으로 spermine에 의하여 monomoclecular condensation을 일으키지 않고 intermolecular aggregation을 이루며 nucleohistone의 DNase 1과의 相互作用 cooperativity가 spermine에 의하여 增加됨을 推理할 수 있다. Nucleohistine의 histone 部分의 cooperativity에 關한 機能的 役割을 究明하기 위하여 histone 部分을 단실化시킨 DNS-nucleohistone을 製造하여 DNase 1 과의 相互作用을 調査하여 보았는바 negative cooperativity로 나타났다. 이로 부터 nucleohistone의 histone部分은 nucleohistone의 cooperativity에 影響을 미치리라고 推理할 수 있다.

• 한국가스학회지
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• 제3권1호
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• pp.64-74
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• 1999

정상상태 이득을 사용하여 제어 시스템 변수들간의 상호작용 해석 및 루프 페어링을 위한 판별기준을 제시하였다. 음 함수(implicit function)의 미분 관계를 고려하여 유도한 판별기준을 이용하여 조작 변수들과 제어 변수들간의 SISO pairing 및 부분적 MIMO pairing을 합리적으로 정할 수 있었으며, 기존의 기준이 해석하지 못한 대각선 정상상태 이득에 대한 대각선에 있지 않은 정상상태 이득의 영향을 효과적으로 고려할 수 있었다. 그리고 여러 경우에 대해 적용 예제들을 통하여 제시한 기준의 검증과 응용성을 알아보았다.

• Bulletin of the Korean Chemical Society
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• 제14권1호
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• pp.101-107
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• 1993

Ab initio calculations are carried out at the 6-311G$^{**}$ level for the $C_{2v}$ interactions of Be and Li atoms with acetylene molecule. The main contribution to the deep minima on the $^3B_2\;BeC_2H_2\;and\;^2B_2 LiC_2H_2$ potential energy curves is the b_2\;(2p(3b_2)-l{\pi}_g^*(4b_2))$ interaction, the $a_1\;(2s(6a_1)-I{\pi}_u(5a_1))$ interaction playing a relatively minor role. The exo deflection of the C-H bonds is basically favored, as in the $b_2$ interaction, due to steric crowding between the metal and H atoms, but the strong in-phase orbital interaction, or mixing, of the $a_1$ symmetry hydrogen orbital with the $5a'_1,\;6a'_1,\;and\;7a'_1$ orbitals can cause a small endo deflection in the repulsive complexes. The Be complex is more stable than the Li complex due to the double occupancy of the 2s orbital in Be. The stability and structure of the $MC_2H_2$ complexes are in general determined by the occupancy of the singly occupied frontier orbitals.

• Bulletin of the Korean Chemical Society
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• 제16권9호
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• pp.873-885
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• 1995

The local structural and thermodynamical properties of blends A-B/H of a diblock copolymer A-B and a homopolymer H are studied using the polymer reference interaction site model (RISM) integral equation theory with the mean-spherical approximation closure. The random phase approximation (RPA)-like static scattering function is derived and the interaction parameter is obtained to investigate the phase transition behaviors in A-B/H blends effectively. The dependences of the microscopic interaction parameter and the macrophase-microphase separation on temperature, molecular weight, block composition and segment size ratio of the diblock copolymer, density, and concentration of the added homopolymer, are investigated numerically within the framework of Gaussian chain statistics. The numerical calculations of site-site interchain pair correlation functions are performed to see the local structures for the model blends. The calculated phase diagrams for A-B/H blends from the polymer RISM theory are compared with results by the RPA model and transmission electron microscopy (TEM). Our extended formal version shows the different feature from RPA in the microscopic phase separation behavior, but shows the consistency with TEM qualitatively. Scaling relationships of scattering peak, interaction parameter, and temperature at the microphase separation are obtained for the molecular weight of diblock copolymer. They are compared with the recent data by small-angle neutron scattering measurements.

• Bulletin of the Korean Chemical Society
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• 제27권3호
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• pp.399-402
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• 2006

Porous organic-inorganic hybrids have been prepared from tetraethylorthosilicate (TEOS) and organosilane precursors by sol-gel method. Two organosilanes, 3-(2,4-dinitrophenylamino)propyltriethoxysilane (DNPTES) and N-[[(2-nitrophenyl)methoxy]carbonyl]-3-triethoxysilylpropylamine (NPTES) were used to incorporate electron-accepting (di)nitrophenyl groups into the hybrids. The hybrids were characterized by FT-IR spectroscopy and elemental analysis, and their pore characteristics were studied by nitrogen sorption porosimetry. Surface area of the hybrids ranged from 563 to 770 $m^2$/g, pore volume, 0.23-0.30 $cm^3$/g, and porosity, 35-41%. It was demonstrated by UV-vis spectroscopy that aniline, ethylenediamine, and 1-aminonaphthalene could be removed from their hexane solutions in the presence of the hybrid powders. The removal of amines is attributable to donor-acceptor interaction between the electron-donating amines and electron-accepting (di)nitrophenyl moiety.

• Bulletin of the Korean Chemical Society
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• 제34권6호
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• pp.1771-1778
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• 2013

For the excited states of a hydrogen molecule up to n = 3 active spaces, potential energy curves (PECs) are obtained for values of the internuclear distance R in the interval [0.5, 10] a.u. within an accuracy of $1{\times}10^{-4}$ a.u. (Hartree) compared to the accurate PECs of Kolos, Wolniewicz, and their collaborators by using the multi-reference configuration-interaction method and Kaufmann's Rydberg basis functions. It is found that the accuracy of the PECs can be further improved beyond $1{\times}10^{-4}$ a.u. for that R interval by including the Rydberg basis functions with angular momentum quantum numbers higher than l = 4.