• 셀메드
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• 제6권4호
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• pp.24.1-24.4
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• 2016

The emergence of influenza virus and antigenic drift are potential cause of world-wide pandemic. There are some commercially available drugs in the market to treat influenza. During past decade, however, critical resistances have been raised for biological targets. Because of structural complexity and flexibility of target proteins, applying a computational modeling tool is very beneficial for developing alternative anti-influenza drugs. In this review, we introduced molecular dynamics (MD) simulations approach to reflect full conformational flexibility of proteins during molecular modeling works. Case studies of MD works were summarized for the drug discovery and drug resistance mechanism of anti-influenza pharmaceuticals.

• KSBB Journal
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• 제21권4호
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• pp.279-285
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• 2006

본 연구에서는 trypsin을 모델 단백질로 하여 단백질 본연의 환성을 유지할 수 있는 고정화 방법을 찾기 위하여 공유결합방법과 친화력 결합방법을 이용하여 trypsin을 고정화 하였다. Streptavidin-biotin system을 이용한 고정화 방법은 bioactivity 유지측면에서 공유결합 방법보다 우수함을 확인하였다. 하지만 streptavidin-biotin system을 이용하였을 때 고정화 수율이 낮은 것은 해결해야 할 과제이다. 분자량이 다른 기질들(BAPNA, insulin, BSA)을 대상으로 고정화 trypsin의 부위 특이적 절단 특성을 분석한 결과 streptavidin-biotin에 의해 고정화된 trypsin이 절단효율도 높고 sequence coverage도 높은 것으로 확인되었다. 또한 공유결합된 trypsin은 견고한 분자구조를 나타낸 반면 streptavidin-biotin system으로 고정화된 trypsin은 유연성이 높은 것을 QCM-D를 이용하여 관찰할 수 있었다. 따라서 streptavidin-biotin system에 의한 고정화 방법에서 streptavidin-biotin 결합이 일종의 spacer arm 역할을 하면서 고정화된 trypsin의 분자유연성을 향상시켜 절단반응의 부위특이성과 절단수율을 향상시키는 것으로 판단되었다.

• Archives of Pharmacal Research
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• 제25권1호
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• pp.11-24
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• 2002

The antitumor antibiotic (+)-CC-1065 can alkylate N3 of guanine in certain sequences. A previous high-field $^1H$ NMR study on the$(+)-CC-1065d[GCGCAATTG*CGC]_2$ adduct ($^*$ indicates the drug alkylation site) showed that drag modification on N3 of guanine results in protonation of the cross-strand cytosine [Park, H-J.; Hurley, L. H. J. Am. Chem. Soc.1997, 119,629]. In this contribution we describe a further analysis of the NMR data sets together with restrained molecular dynamics. This study provides not only a solution structure of the (+)-CC-1065(N3- guanine) DNA duplex adduct but also new insight into the molecular basis for the sequence- specific interaction between (+)-CC-1065 and N3-guanine in the DNA duplex. On the basis of NOESY data, we propose that the narrow minor groove at the 7T8T step and conformational kinks at the junctions of 16C17A and 18A19T are both related to DNA bending in the drugDNA adduct. Analysis of the one-dimensional $^1H$ NMR (in $H_2O$) data and rMD trajectories strongly suggests that hydrogen bonding linkages between the 8-OH group of the (+)-CC-1065 A-sub-unit and the 9G10C phosphate via a water molecule are present. All the phenomena observed here in the (+)-CC-1065(N3-guanine) adduct at 5'$-AATTG^*$are reminiscent of those obtained from the studies on the (+)-CC-1065(N3-adenine) adduct at $5'-AGTTA^*$, suggesting that (+)-CC-1065 takes advantage of the conformational flexibility of the 5'-TPu step to entrap the bent structure required for the covalent bonding reaction. This study reveals a common molecular basis for (+)-CC-1065 alkylation at both $5'-TTG^*$ and $5'-TTA^*$, which involves a trapping out of sequence-dependent DNA conformational flexibility as well as sequence-dependent general acid and general base catalysis by duplex DNA.

• KSBB Journal
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• 제31권4호
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• pp.291-299
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• 2016

In this study, Indomethacin, the poorly water soluble drug, was selected and prepared dispersing oral disintegrating films according to the molecular weight of polyethylene glycol (PEG) which are sort of dispersing agents. Also the molecular weight and content of PEG were evaluated effect on the degree of dispersion, physical property and dissolution when making oral dispersing film containing indomethacin to find appropriate condition and suggested guidelines of making oral dispersing film. The appropriate dispersing ratio of the amount of surfactants and dispersing agent were 1% and 4%, also the stability dropped in the PEG molecular weight of 4000 or more. Drying time of oral dispersing film was $90^{\circ}C$ for 10 minutes to 12 minutes that dispersing film's property about flexibility, detachability were very good. The oral dispersion film's content used PEG 400 was $98.6{\pm}0.5%$ and the most uniform. As the molecular weight of PEG increased, dissolution time also increased. On the basis of evaluation parameter, PEG with 400~600 of molecular weight was selected as good dispersing agent in oral dispersing film. Therefore, it can be suggested guideline of preparation application study in oral dispersing film.

• Journal of Microbiology and Biotechnology
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• 제7권3호
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• pp.200-203
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• 1997

Bacteria isolated from ultrapure water made by a high-purity water manufacturing system in a semiconductor manufacturing plant were classified into two groups which either grew in diluted nutrient broth medium (oligotrophic bacteria) or could not grow (copiotrophic bacteria). The nutritional flexibility of oligotrophic and copiotrophic bacteria was investigated. The oligotrophic bacteria were shown to be able to utilize a significantly broader range of organic substrates than the copiotrophic bateria. This finding substantiates the hypothesis that nutritional flexibility is adaptive for oligotrophic bacteria.

• 한국동물학회:학술대회논문집
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• 한국동물학회 1996년도 한국생물과학협회 국제학술대회
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• pp.267.2-267
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• 1996

No Abstract, See Full Text

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.114-114
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• 2011

We report a high-performance and air-stable flexible and invisible semiconductor which can be substitute for the n-type organic semiconductors. N-type organic-inorganic nanohybrid superlattices were developed for active semiconducting channel layers of thin film transistors at low temperature of $150^{\circ}C$ by using molecular layer deposition with atomic layer deposition. In these nanohybrid superlattices, self-assembled organic layers (SAOLs) offer structural flexibility, whereas ZnO inorganic layers provide the potential for semiconducting properties, and thermal and mechanical stability. The prepared SAOLs-ZnO nanohybrid thin films exhibited good flexibility, transparent in the visible range, and excellent field effect mobility (> 7cm2/$V{\cdot}s$) under low voltage operation (from -1 to 3V). The nanohybrid semiconductor is also compatible with pentacene in p-n junction diodes.

• Korean Chemical Engineering Research
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• 제49권1호
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• pp.62-68
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• 2011

본 연구에서는 투명 보호필름에 적용할 수 있는 내구성과 연신성이 우수한(MMA-co-GMA-co-AA) 형의 아크릴레이트 공중합체를 합성하였으며 MMA와 AA 간의 중합효율을 높이기 위하여 GMA를 매개제로 선택하였다. GMA의 함량이 증가할수록 아크릴레이트 공중합체의 분자량과 내구성은 개선되었으나 연신성은 떨어졌고 AA의 함량이 증가할수록 공중합체의 분자량과 내구성은 낮아졌으나 반대로 연신성은 개선되었다. MMA의 함량이 30 g인 조건에서, 아크릴레이트 공중합체 막의 내구성과 연신성을 개선할 수 있는 GMA/MMA의 최적 몰 비는 1.6, AA/GMA의 최적 몰비는 1.8이였으며 공중합체의 평균분자량과 Tg는 각각 13,300 g/mol, 136.5 $^{\circ}C$였다. 아크릴레이트 공중합체를 1.4 g/$m^2$ 도포된 필름의 표면경도는 1 H였으며 5, 15% 연신조건에서 연신성이 모두 양호하였다. 도포량을 4.1-4.6 g/$m^2$으로 높으면 표면경도는 3 H로 개선되었다.

• 통합자연과학논문집
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• 제7권2호
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• pp.75-78
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• 2014

Computer-aided drug design uses computational chemistry to discover, enhance, or study drugs and related biologically active molecules. It is now proved to be effective in reducing costs and speeding up drug discovery. In this short review, we discussed on the importance of combining molecular docking and molecular dynamics simulation methodologies. We also reviewed the importance of protein flexibility, refinement of docked complexes using molecular dynamics and the use of free energy calculations for the calculation of accurate binding energies has been reviewed.

• 한국생물공학회:학술대회논문집
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• 한국생물공학회 2001년도 추계학술발표대회
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• pp.886-889
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• 2001

C-terminus specific immobilization often results in a increased structural stability resistant to various denaturation factors. In order to elucidate the immobilization effect on the c-terminus in molecular level, we made over 200 protein data set from Protein Data Bank(PDB), analyzed c-terminus structure of each protein, and investigated the structural relationship with the stabilizing factors such as hydrogen bond, ion pairs, cation pi, disulfide bond, solvation free energy, surface area, flexibility and so on.