• Bulletin of the Korean Chemical Society
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• 제20권4호
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• pp.445-450
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• 1999

Molecular dynamics (MD) simulation of non-rigid H-Y zeolite framework are performed at 298.15 and 5.0 K. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. Calculated atomic parameters are in good agreement with the experiment, which indicates the successful reproduction of the framework structure and its motion. Both calculated bond lengths and bond angles are also in good agreement with the experiment except generally for a little longer bond lengths and a little smaller T-O-H bond angles. The calculated overall site occupation of HI keeps the order O(2) > O(3) > O(4) > O(t) at 298.15 K, which is very different from the experimental prediction, O(l) > O(3) > O(2) at 5 K. Calculated IR spectra of the H-Y zeolite framework show that most of the main peaks of the O-H bonds are in the broad region 3700-5000 cm-1 and that the O-T stretching bands appeared in 0-2000 cm-1 and at 2700 cm-1

• Bulletin of the Korean Chemical Society
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• 제20권3호
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• pp.345-351
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• 1999

The structures, the energetics, and the spectra of K+(H2O)3 have been studied at HF and MP2 levels with the basis set of triple-zeta plus two sets of polarization functions (TZ2P) for water molecules. Two structures considered are 3+0 (D3), and 2+1 (C2v). The 2+1 (C2v) has two hydrogen bonds between the primary hydration and the secondary hydration shell water molecules. They have similar binding energy and enthalpy. The most stable conformation of K+(H2O)3 is entropy driven as shown in Na+(H2O)5 and in Na+(H2O)6 cases. The 3+0 (D3) conformation is the most stable at 298 K and at 1 atm, based on Gibbs free energy changes (ΔGr). The thermal contributions to the enthalpy and the Gibbs free energy are corrected for the low frequency modes. The corrected ΔGr is in good agreement with the experimental value. Vibrational frequencies of two conformations are revealed as their characteristics.

• Journal of Applied Biological Chemistry
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• 제54권1호
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• pp.56-62
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• 2011

Tyrosinase 저해활성화 반응에 대한 polyhydroxy 치환된 flavone 유도체(1-25) 중, hydroxyl-치환기($R_1-R_9$)들의 역할을 이해하기 위하여 Free-Wilson 분석과 tyrosinase (PDB ID: Deoxyform (2ZMX) 및 Oxy-form; 1WX2)의 활성화 지점에 대한 분자도킹이 연구되었다. Free-Wilson 분석으로부터 $R_1-R_9$ 치환기중에서 $R_1$=hydroxyl 치환기가 tyrosinase 저해활성에 가장 큰 영향을 미치고 있음을 알았다. 기질분자의 hydroxyl 치환기들과 tyrosinase의 반응점 내 아미노산 잔기들 사이의 수소결합들은 안정한 기질-수용체 착 화합물을 형성하는데 기여하였다. 특히, 수소결합성에 기초한 비경쟁적 저해활성화 반응은 기질분자의 hydroxyl 치환기들과 tyrosinase의 반응점 내 peroxide 산소원자(Per404) 사이의 수소결합을 경유하여 일어날 것임을 제안하였다.

• Korean Chemical Engineering Research
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• 제44권6호
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• pp.597-601
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• 2006

고분자 전해질 연료전지에서 산소라디칼(OH, $HO_2$)에 의한 나피온 고분자막의 열화를 연구하였다. 산소라디칼 형성을 위해 과산화수소(10-30％)와 황산암모늄철(1-4ppm)을 이용해 Fenton 용액을 제조하고, $80^{\circ}C$에서 막을 일정 시간 열화 하여 막의 특성 변화를 측정하였다. 열화 후 고분자 막의 C-F, S-O, C-O 결합이 산소 라디칼의 공격으로 끊어짐을 보였다. C-F 결합의 끊어짐으로 인해 막의 기계적 강도가 감소하고 pinhole이 발생했으며 이로 인해 수소가 막을 통과하는 양이 증가하였다. S-O와 C-O결합의 파괴로 전해질 막의 이온교환능력(IEC)이 감소함을 보였다. 30％ $H_2O_2$에 4 ppm $Fe^{2+}$이 첨가된 용액에서 48시간 열화시킨 막을 이용해 단위전지 성능을 측정한 결과 정상적인 막 성능의 약 1/2로 감소했다.

• Journal of Photoscience
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• 제9권2호
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• pp.51-54
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• 2002

We propose a novel mechanism (Twist Sharing Mechanism) for the cis-trans photoisomerization of rhodopsin, based on the molecular dynamics (MD) simulation study. New things devised in our simulations are (1) the adoption of Mt. Fuji potentials in the excited state for twisting of the three bonds C9=C10, C11=C12 and C13=14 which are modeled using the detailed ab initio quantum chemical calculations and (2) to use the rhodopsin structure which was resolved recently by the X-ray crystallographic study. As a result, we found the followings: Due to the intramolecular steric hindrance between 20-methyl and 10-H in the retinal chromophore, the C12-C13 and C10-C11 bonds are considerably twisted counterclockwise in rhodopsin, allowing only counterclockwise rotation of the C11 =C12 in the excited state. The movement of 19-methyl in rhodopsin is blocked by the surrounding three amino acids, Thr 118, Met 207 and Tyr 268, prohibiting the rotation of C9=C10. As a result only all-trans form of the chromophore is obtainable as a photoproduct. At the 90$^{\circ}$ twisting of C11=C12 in the course of photoisomerization, twisting energies of the other bonds amount to about 20 kcal/mol. If the transition state for the thermal isomerization is assumed to be similar to this structure, the activation energy for the thermal isomerization around C11=C12'in rhodopsin is elevated by about 20 kcal/mol and the thermal isomerization rate is decelerated by 10$\^$-14/ times than that of the retinal chromophore in solution, protecting photosignal from the thermal noise.

• BMB Reports
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• 제33권6호
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• pp.493-498
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• 2000

Aquifex pyrophilus, a hyperthermophilic bacterium, has a serine-type protease that is located at the cell wall fraction with a mature size of 43 kDa. Molecular cloning of the protease gene revealed that it has an ORF of 619 amino acids with homologous catalytic site of serine-type proteases [Choi, I.-G., Bang, W.-K., Kim, S.-H., Yu, G. Y., J. Biol. Chem. (1999), Vol. 274, pp. 881-888]. Constructs containing different regions of the protease gene, including a alanine-substituted mutant at the active site serine, were constructed, and the factors affecting the expression level of the cloned protease gene in E. coli were examined. The presence of the C-terminus hydrophobic region of the protease hindered over-expression in E. coli. Also, the proteolytic activity of the expressed protein appeared to toxic to E. coli. An inactive form that deleted both of the N-terminal signal sequence and the C-terminal polar residues was over-expressed in a soluble form, purified to homogeneity, and its thermostability examined. The purified protein showed three disulfide bonds and three free sulfhydryl group. The thermal denaturation temperature of the protein was measured around $90^{\circ}C$ using a differential scanning calorimeter and circular dichroism spectrometry. The disulfide bonds were hardly reduced in the presence of reducing agents, suggesting that these disulfide bonds were located inside of the protein surface.

• Molecules and Cells
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• 제44권10호
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• pp.758-769
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• 2021

Calcium homeostasis modulator 1 (CALHM1) is a membrane protein with four transmembrane helices that form an octameric ion channel with voltage-dependent activation. There are four conserved cysteine (Cys) residues in the extracellular domain that form two intramolecular disulfide bonds. We investigated the roles of C42-C127 and C44-C161 in human CALHM1 channel biogenesis and the ionic current (I_CALHM1). Replacing Cys with Ser or Ala abolished the membrane trafficking as well as I_CALHM1. Immunoblotting analysis revealed dithiothreitol-sensitive multimeric CALHM1, which was markedly reduced in C44S and C161S, but preserved in C42S and C127S. The mixed expression of C42S and wild-type did not show a dominant-negative effect. While the heteromeric assembly of CALHM1 and CALHM3 formed active ion channels, the co-expression of C42S and CALHM3 did not produce functional channels. Despite the critical structural role of the extracellular cysteine residues, a treatment with the membrane-impermeable reducing agent tris(2-carboxyethyl) phosphine (TCEP, 2 mM) did not affect I_CALHM1 for up to 30 min. Interestingly, incubation with TCEP (2 mM) for 2-6 h reduced both I_CALHM1 and the surface expression of CALHM1 in a time-dependent manner. We propose that the intramolecular disulfide bonds are essential for folding, oligomerization, trafficking and maintenance of CALHM1 in the plasma membrane, but dispensable for the voltage-dependent activation once expressed on the plasma membrane.

• 자원리싸이클링
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• 제13권3호
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• pp.3-11
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• 2004

인이 함유된 폐수를 칼슘으로 침전 처리하는 과정에서 폐수에 존재하는 다른 물질들의 조성이 body fluid와 동일한 상황을 상정하여 하이드록시아파타이트 침전물을 인공 뼈의 재료로 활용하는 방안에 대한 기초 연구를 수행하고자 합성된 인공의 인산폐수 내에서 수산아파타이트 결정의 생성과정을 조사하였다. 수산아파타이트의 결정은 인공폐수 내에서 Ca($NO_3$)$_2$$.$$4H_2$O와 ($NH_4$)$_2$ $HPO_4$을 각각 과포화 시켜 침전반응을 일으켜 생성하였으며, 이 때 석출된 결정은 8$0^{\circ}C$에서 건조과정을 거쳐 그 조성을 분석하였으며, 소결 온도에 따른 결정 구조의 차이점과 결정 생성의 열적 거동을 검토하였다. DTA/TG 결과 $100^{\circ}C$부근에서 $H_2O$의 증발이 관찰되었으며 $250^{\circ}C$에서 암모니아의 분해와 lattice water의 휘발에 의한 무게 감소가 나타났다. 열처리된 시료의 XRD 분석결과 시료의 대부분이 수산아파타이트로 구성되어 있었다. FT-IR측정 결과 건조 시료의 경우, 인공 인폐수 제조에 사용된 물질의 bond가 관찰되었으며, 열분해 한 시료의 경우, hydroxyapatite의 구성성분과 동일한 $OH^{-}$ , PO$_4^{3-}$ , $CO_3^{2-}$ bond가 관찰되었다.

• Archives of Pharmacal Research
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• 제7권2호
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• pp.115-120
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• 1984

The crystals of bromhexine-HCl, $C_{14}$ H$_{21}$ N$_{2}$Br$_{2}$Cl, are orthohombic, space group Pca2 with a = 14.598(2)A, b=12.461(3)A, c =9 9.186(1) A and Z = 4. Intensity dat for 967 reflections (Fobs > 6.sigma.(F)) were collected on a Rigaku-Denki automatic four circle diffractometer. The structure was solved by the Patterson and Fourier methods. Refinements were carried out to the final R value of 0.082. The cyclohexane ring has a normal chair form and the benzene ring is planar. There are three independenet hydrogen bounds in the structure. One is an intermolecular hydrogen bond (N-H... Cl) and the others are intramolecular hydrogen bonds (N-H...Br, N$^{+}$-H...Cl$^{[-10]}$ ) Apart from the hydrogen bounding system the molecules are held together in the crystal by van der Waals force.e.

• Carbon letters
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• 제16권3호
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• pp.198-202
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• 2015

Carbon-supported Pt catalyst systems containing defect adsorption sites on the anode of direct methanol fuel cells were investigated, to elucidate the mechanisms of H₂ dissociation and carbon monoxide (CO) poisoning. Density functional theory calculations were carried out to determine the effect of defect sites located neighboring to or distant from the Pt catalyst on H₂ and CO adsorption properties, based on electronic properties such as adsorption energy and electronic band gap. Interestingly, the presence of neighboring defect sites led to a reduction of H₂ dissociation and CO poisoning due to atomic Pt filling the defect sites. At distant sites, H₂ dissociation was active on Pt, but CO filled the defect sites to form carbon π-π bonds, thus enhancing the oxidation of the carbon surface. It should be noted that defect sites can cause CO poisoning, thereby deactivating the anode gradually.