• 한국환경성돌연변이발암원학회:학술대회논문집
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• 한국환경성돌연변이발암원학회 2003년도 춘계학술대회
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• pp.91-92
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• 2003

• 미생물학회지
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• 제21권3호
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• pp.109-114
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• 1983

R. sphaeroides K-7에 의한 수소 생성에 미치는 생리적 조건을 조사한 결과 수소생성은 혐기성조건하에서 $30^{\circ}C$, pH 6.8-7.0s 조명도 약 12,000 lux을 쉰지하였을 때 할발히 이루어지는 것으로 내타났다. 아미노산으로서는 글루타민산, 유기산으로는 초산, 젖산, 혹은 사과산을 이용했을 때 높은 수소생성이 나타났으며 포도당과 같은 당류에서도 수소생성이 이루어졌다. 휴지기 세포는 약 40일 보관후에도 90% 정도의 수소생성능을 유지하고 있었다.

• 대한화학회지
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• 제20권1호
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• pp.3-14
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• 1976

살리실알데히드-4-피페리디노티오세미카르바죤의 분잠 및 결정구조를 X-선 회절법으로 밝혔다. 이 화합물의 결정은 직각비등축정계에 속하며 공간군은 $P2_12_12_1$이다. 단위세포상수는 a = 6.52(2), b = 13.42(4), c = 14.92(4)${\AA}$으로서 4개 분자를 포함하고 있다. 원자의 좌표는 중원자법을 이용하여 결정하였고 최소자승법으로 정밀화하였다. 1019개의 구조인자에 대한 최종 R값은 0.10이다. 티오세미카르바죤 화합물에서 C=S결합은 N-NH 결합에 대해 트랜스 위치에 존재하는 경우가 많은데 살리실알데히드-4-피페리디노티오세미카르바죤에서는 시스위치에 있다. 히드록실기의 산소원자는 O-H${\cdots}$O의 분자내수소결합과 N-H${\cdots}$O의 분자간수소결합에 참여하는데 그 수소결합길이는 각각 2.56${\AA}$과 3.00${\AA}$이다. 분자간에는 N-H${\cdot}{\cdot}{\cdot}$O 수소결합에 의하여 a축에 평행한 나선축을 따라 나선형 분자띠를 이루고 있으며 이들 분자띠는 반데르왈스힘으로 결합되어 있다.

• 대한화학회지
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• 제48권3호
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• pp.229-235
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• 2004

고에너지 화합물의 수소결합 현상을 연구하기 위하여 nitromethane 단량체 (monomer)와 이합체 (dimer)에 대하여 Gaussian-98 프로그램을 사용하여 restricted BLYP/6-311++G(d,p), B3LYP/6-311++G(d,p), MP2/6-311++G 계산을 수행하였다 . 이러한 이론적 연구를 통하여 nitromethane 단량체 및 이합체의 구조와 수소결합 및 진동스펙트럼을 구하였다 . 본 연구의 결과 nitromethane 상온에서 분자 간에 두 개의 수소결합을 이루며 이합체를 형성하는 것이 유리하고 , 이 이합체는 단량체보다 BLYP, B3LYP, MP2 level 계산에서 각각 약 15.2, 19.4, 32.6 kJ/mol 만큼 안정화됨을 알 수 있었다.

• 멤브레인
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• 제32권6호
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• pp.475-485
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• 2022

지속적인 화석연료의 과도한 소비는 지구온난화와 기후환경 위기를 초래하고 있다. 이에 따라 화석연료의 대체 에너지 중 수소에너지가 주목받고 있는데, 수소에너지는 공해물질의 배출이 없고 자원적인 제약이 없다는 장점이 있다. 이에 따라 물의 전기분해를 이용하여 수소를 생산하는 수전해 시스템 및 수소에너지를 연료로 사용하여 전기를 생산하는 연료전지 시스템과 관련된 다양한 연구가 진행되고 있다. 본 연구에서는 수전해 시스템과 연료전지의 핵심 소재 중 하나인 음이온 전도성 이오노머 소재를 대상으로 과량의 수화 상태를 반영하여 3D 이오노머 모델을 제작하였다. 최종적으로 과량의 수화상태에서 이오노머의 구조적인 안정성과 성능 분석을 통해, 수전해 시스템과 연료전지의 핵심 소재인 음이온 전도성 이오노머 설계에 있어서 성능향상 인자를 제시하고자 하였다.

• Bulletin of the Korean Chemical Society
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• 제21권4호
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• pp.419-424
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• 2000

In this study we have investigated the determination of proper time step in molecular dynamics simulation.Since the molecular dynamics is mathematically related to nonlinear dynamics, the analysis of eigenvalues isused to explain the relationship between the time step and dynamics. The tracings of H2 and CO2 molecular dynamics simulation agrees very well with the analytical solutions. For H2, the time step less than 1.823 fs pro-vides stable dynamics. ForCO2, 3.808 fs might be the maximum time step for proper molecular dynamics. Al-though this results were derived for most simple cases of hydrogen and carbon dioxide, we could quantitatively explain why improperly large time step destroyed the molecular dynamics. From this study we could set the guide line of the proper time step for stable dynamics simulation in molecular modeling software.

• 대한화학회지
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• 제16권1호
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• pp.18-24
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• 1972

Benzidine dihydrochloride crystallizes in the triclinic system. The space group is $P_1$. The unit cell dimensions are; a = 4.38${\pm}$0.01, b = 5.76${\pm}$0.01, c = 12.82${\pm}$0.02${\AA}$, $\alpha$ = 101.5${\pm}$0.2, $\beta$ = 99.5${\pm}$0.2, $\gamma$ = 99.5${\pm}$0.2$^{\circ}$; with one molecule per unit cell. The crystal structure has been solved by two dimensional Patterson and by trial and error methods, and refined by means of two dimensional differential synthesis. The bond distances are C-C(*) = 1.40${\pm}$0.02, C-C = 1.52${\pm}$0.02, C-N = 1.51${\pm}$0.03 and N-H${\cdot}{\cdot}{\cdot}$Cl = 3.21${\pm}$0.03${\AA}$. The structure consists of hydrogen bonded molecular layers, extending to the (100) plane, and the hydrogen bonding scheme is similar to that of p-phenylenediamine dihydrochloride. The adhesion between hydrogen bonded molecular layers is due to van der Waals forces.

• Genomics & Informatics
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• 제8권2호
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• pp.70-75
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• 2010

Asp66his, Asp54Lys, and Asp50Asn are mutations in connexin 26 that are observed in the clinic and give rise to autosomal dominant syndromes. They are the result of point mutations in the human gap junction ${\beta}-2$ gene. In order to investigate the structural mechanism of Bart-Pumphrey Syndrome, Keratitis-Ichthyosis-Deafness Syndrome, and Vohwinkel Syndrome, homology modeling was carried out. Asp66 has direct contact with Asn62 by two hydrogen bonds in the wild-type protein, and in Asp66His, the biggest change observed is a tremendous energy increase caused by hydrogen bond breakage to Asn62. Shifts in the side chain and new hydrogen bond formation are observed for Lys54 compared to the wild-type protein (Asn54) and result in closer contact to Val84. Asp50Asn causes a significant decrease in bond energy, and residual charge reversal repels the ion and metabolites and, hence, inhibits their transportation. Such perturbations are likely to be a factor contributing to abnormal functioning of ion channels, resulting cell death and disease.

• Bulletin of the Korean Chemical Society
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• 제21권5호
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• pp.510-514
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• 2000

Molecular hydrogen dimer, ($H_2)_2$ is a weakly bound van der Waals complex. The configuration of two hydrogen molecules and the potential well structure of the dimer have been the subjects of various studies among chemists and astrophysicists. In this study, we used DFT, MCG2, and MCG3 methods to determine the structure and energy of the molecular hydrogen dimer. We compared the results with previously reported ab initio method results. The ab initio results were also recalculated for comparison. All optimized geometries obtained from the MP2 and DFT methods are T-shaped. The H-H bond lengths for the dimer are almost the same as those of monomer. The center-to-center distance depeds on the levels of theory and the size of the basis sets. The bond lengths of the $H_2$ molecule from the MCG2 and MCG3 methods are shown to be in excellent agreement with the experimental value. The geometry of optimized dimer is T-shaped, and the well depths for the dimerization potential are very small, being 23 $cm-^1$ and 27 $cm-^1$ at the MCG2 and MCG3 levels, respectively. In general the MP2 level of theory predicts stronger van der Waals than the DFT, and agrees better with the MCG2 and MCG3 theories.

• 한국수소및신에너지학회논문집
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• 제22권4호
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• pp.451-457
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• 2011

Purple non-sulfur (PNS) bacterium $Rhodobacter$ $sphaeroides$ KD131 was studied with the aim of achieving maximum hydrogen production using various carbon and nitrogen sources at different pH conditions. Cells grew well and produced hydrogen using $(NH_4){_2}SO_4$ or glutamate as a nitrogen source in combination with a carbon substrate, succinate or malate. During 48h of photo-heterotrophic fermentation under 110$W/m^2$ illumination using a halogen lamp at $30^{\circ}C$, 67% of 30mM succinate added was degraded and the hydrogen yield was estimated as 3.29mol $H^2$/mol-succinate. However, less than 30% of formate was consumed and hydrogen was not produced due to a lack of genes coding for the formate-hydrogen lyase complex of strain KD131. Initial cell concentrations of more than 0.6g dry cell weight/L-culture broth were not favorable for hydrogen evolution by cell aggregation, thus leading to substrate and light unavailability. In a modified Sistrom's medium containing 30mM succinate with a carbon to nitrogen ratio of 12.85 (w/w), glutamate produced 1.40-fold more hydrogen compared to ammonium sulfate during the first 48h. However, ammonium sulfate was 1.78-fold more effective for extended cultivation of 96h. An initial pH range from 6.0 to 9.0 influenced cell growth and hydrogen production, and maintenance of pH 7.5 during photofermentation led to the increased hydrogen yield.