• Rapid Communication in Photoscience
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• v.5 no.1
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• pp.1-7
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• 2016

Fluorescent receptors have gained much attention because of their usefulness in analysis and clarification of the roles of biomolecules in living systems. Molecular structures of the integrated type including that the receptor itself is fluorescent, and play an important role in having the functionality or selectivity of the fluorescent compounds. These spaced type fluorescent receptors are required to have special molecular design in order to transmit the information of molecular recognition to the fluorescent unit through the spacer unit. Compared with the spaced type fluorescent receptors, number of the integrated type receptors is limited due to the difficult molecular design and synthesis. Modification of alteration of the fluorophore frequently caused deterioration of the fluorescent property. Various spaced type and integrated type fluorescent receptors including switch on-off receptors are introduced in this article.

• Fibers and Polymers
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• v.4 no.4
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• pp.156-160
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• 2003

Poly(ethylene 2,6-naphthalate) (PEN)/Poly(ethylene glycol) (PEG) copolymers were synthesized by two step reaction during the melt copolymerization process. The first step was the esterification reaction of dimethyl-2,6-naphthalenedicarbox-ylate (2,6-NDC) and ethylene glycol (EG). The second step was the condensation polymerization of bishydroxyethylnaphthalate (BHEN) and PEG. The copolymers contained 10 mol% of PEG units with different molecular weights. Structures and thermal properties of the copolymers were studied by using $^1{H-NMR}$, DSC, TGA, etc. Especially, while the intrinsic viscosities of PEN/PEG copolymers increased with increasing molecular weights of PEG, but the glass transition temperature, the cold crystallization temperature, and the weight loss temperature of the copolymers decreased with increasing molecular weights of PEG. Consequently, the hydrophilicities by means of contact angle measurement and moisture content of the copolymer films were found to be significantly improved with increasing molecular weights of PEG.

• Bulletin of the Korean Chemical Society
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• v.26 no.8
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• pp.1177-1184
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• 2005

Ab initio quantum chemical molecular orbital calculations have been performed for the unimolecular decomposition of methacrylonitrile ($CH_3C(CN)=CH_2$), especially for HCN and $H_2$ molecular elimination channels. Structures and energies of the reactants, products, and relevant species along the individual reaction pathways were determined by MP2 gradient optimization and MP4 single point energy calculations. Direct four-center elimination of HCN and three-center elimination of H2 channels were identified. In addition, H or CN migration followed by HCN or H2 elimination channels via the methylcyanoethylidene intermediate was also identified. Unlike the case of crotonitrile previously studied, in which the dominant decomposition process was the direct three-center elimination of HCN, the most important reaction pathway should be the direct threecenter elimination of $H_2$ in the case of methacrylonitrile.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.126-130
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• 2016

Epidermal growth factor receptor(EGFR)는 HER family에 속하는 tyrosine kinase receptor로서 다양한 하류경로로 신호를 전달하여 세포 증식, 혈관 형성, 세포 사멸을 억제하는 역할을 한다. EGFR이 폐암의 형성에 중요한 역할을 하고 많은 상피세포 종양에서 비정상적으로 활성화됨에 따라 암 치료에 중요한 역할을 하고 있어 EGFR tyrosine kinase inhibitor(TKI)에 관한 많은 연구가 이루어졌다. 위와 같은 약 개발에 있어서 현재 가상 시뮬레이션을 통한 약 후보물질 개발이 진행되고 있다. 특히, Molecular docking 시뮬레이션은 기존의 실험적인 기술(X-ray crystallography, NMR)로는 연구하기가 어려웠던 protein과 ligand간의 상호작용을 예측하여 이에 대한 정보를 제공할 수 있다. 하지만, 우선적으로 Molecular docking 시뮬레이션은 정확한 validation을 기반으로 진행되어야 신뢰할 수 있는 정보를 얻을 수 있다. 따라서 이번 연구에서는 EDISON에서 제공하는 Dock 프로그램과 일반적으로 잘 알려진 Glide, Autodock 프로그램으로 protein data bank(PDB)에서 제공하는 EGFR wild type cocrystal을 redocking하는 방식을 통하여 최상위 rank pose의 RMSD 값을 통한 validation 성능을 비교함으로써 어떤 프로그램이 EGFR과 ligand 간의 결합예측을 하는데 있어서 보다 더 정확한 결과를 낼 수 있는지 알아보고자 하였고 시뮬레이션 결과 Autodock에서 가장 우수한 결과 값을 보여주었다.

• Bulletin of the Korean Chemical Society
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• v.17 no.2
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• pp.147-152
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• 1996

To see the quantitative relationship between the structures of the C-7 substituted quinolones and their antibacterial activities, theoretical parameters such as the molecular van der Waals volume, surface area and some electrostatic parameters based on the molecular electrostatic potential, which represent lipophilicity, and some quantum mechanical parameters are introduced as descriptors. The sixteen substituted quinolone derivatives and twenty bacteria are used for the study. It is found that the QSARs of C-7 substituted quinolones are obtained for eleven bacteria and our descriptors are more useful for Gram positive organisms than negative ones. It is also shown that molecular surface area (or molecular Waals volume) of the C-7 substituent and net charge of C-7 atom of the quinolones are the descriptors of utmost importance.

• Korean Journal of Agricultural Science
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• v.43 no.1
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• pp.1-13
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• 2016

Climate changes are shifting the perception of C4 photosynthetic crops due to their superior adaptability to harsh conditions. The tribe Andropogoneae includes some economically important grasses, such as Zea mays, Sorghum bicolor, Miscanthus spp., and Saccharum spp., representing C4 photosynthetic grasses. Although the Andropogoneae grasses diverged fairly recently, their genomic structures are remarkably different from each other. As previously reported, the family Poaceae shares the pan-cereal duplication event occurring ca. 65 MYA. Since this event, Sorghum bicolor has never experienced any additional duplication event. However, some lineage-specific duplication events were reported in Z. mays and Saccharum spp., and, more recently, it was revealed that a shared allotetraploidization event occurred before the divergence between Miscanthus and Saccharum (but after the divergence from S. bicolor), which provided important clues to those two species having large genome sizes with complicated ploidy numbers. The complex genomic structures of sugarcane and Miscanthus (defined as the Saccharum complex along with some other taxa) have had a limiting effect on the use of their molecular information in breeding programs. For the last decade, genomics-associated technologies have become an important tool for molecular crop breeding (genomics-assisted breeding, GAB), but it has not been directly applied to sugarcane and Miscanthus due to their complicated genome structures. As genomics research advances, molecular breeding of those crops can take advantage of technical improvements at a reasonable cost through comparative genomic approaches. Active genomic research of non-model species using closely related model species will facilitate the improvement of those crops in the future.

• Journal of the Korean Graphic Arts Communication Society
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• v.18 no.1
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• pp.157-166
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• 2000

UV-curable resins have adventages of quick set, space saving, clean environment, and efficient use of energy. The polymerization induced phase separation has been studied to solve the problem in UV-curing of thick films and develop the new functional materials. On the exposure to UV irradiation, the dynamic elasticity properties were mesured for mixtures of alkyd resin and UV-cruable monomers which have different molecular structures and molecular weights. The curing rate increases with increasing temperature and UV intensity. In addition, The gel point is strongly influenced by temperature and UV intensity

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.518-520
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• 2007

Since all essential property of semiconductor materials are structure-sensitive, the understanding of the deformation mechanism and the deformed structure which can be formed in the nanometer-scale devices is very crucial. To investigate the deformation mechanism and the corresponding structures, nanometer-scale contact loading simulations are carried out using molecular dynamics in silicon and gallium-arsenide.

• Proceedings of the Korean Biophysical Society Conference
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• 1998.06a
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• pp.21-21
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• 1998

Since the repair efficiency of non-Watson-Crick base pairs in DNA is affected by the mismatched base-pairs and their neighbor sequences, the structural studies are necessary for the elucidation of the repair efficiency. NMR and molecular modeling studies on the DNA duplexes including AA mismatches were performed.(omitted)

• Bulletin of the Korean Chemical Society
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• v.29 no.11
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• pp.2295-2298
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• 2008