• 정보처리학회논문지A
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• 제19A권2호
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• pp.73-76
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• 2012

본 논문에서는 단백질 분자로부터 표면 원자를 효율적으로 발견하는 알고리즘을 제안한다. 표면 원자란, 주어진 probe solvent $P$가 단백질 분자와 충돌하지 않고 접한다고 가정할 때, $P$와 접할 수 있는 원자의 집합을 의미한다. 단백질 분자를 구성하는 원자들은 반데르바스 반경을 갖는 구의 집합으로 표현되며, probe solvent 역시 구로 대응된다. $P$의 반경에 대해 분자의 오프셋 곡면을 구하여 표면 원자를 발견하는 알고리즘을 제안한다. 제안된 알고리즘은 각 구의 오프셋 곡면에 대해 복셀 맵(voxel map)을 구성하여 효율적으로 분자의 오프셋 곡면을 구하며, GPU (graphic processor unit)를 활용한 병렬처리를 수행하여 최대 6,412개의 원자를 갖는 분자에 대해 42.87 millisecond 내에 표면 원자를 발견한다.

• 한국식품저장유통학회지
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• 제5권1호
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• pp.97-104
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• 1998

The chemical structure of low molecule polyphenol of tea was found as explained. Structure decision of pioanthocyanidin was possible to measure 1,700 molecule, hexamer by chemical basic of polyphenol. At present, structure of high molecule than of that can't be suspected and it is concemed that strong astrigent ccnpound of tea is polymer proanthocyanidin. Mush researches was required in structure decision and isolation of high molecule polyphenol complex. Structure decision will develope at the natural products in the furture.

• 한국정보통신학회:학술대회논문집
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• 한국정보통신학회 2022년도 춘계학술대회
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• pp.391-393
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• 2022

The preparation of polynuclear metal dendritic molecule for photodynamic diagnosis(PDD) or photodynamic therapy(PDT) has been interested on design and synthesis of metal-to-metal long ranged macromolecule. Herein, imine bond or amide bond as chemical bond is an important role on the construction of energy transfer or electron transfer system. Therefore, we will be presented on the role of chemical bond for the preparation of polynuclear metal dendritic molecule.

• 한국정보통신학회:학술대회논문집
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• 한국정보통신학회 2021년도 추계학술대회
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• pp.646-648
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• 2021

The syntheses and properties of polynuclear metal complexes have been reported to develop the easy syntheses and noble photo-characteristics of those complexes for photodynamic diagnosis (PDD) or photodynamic therapy (PDT). We have been focused on the design and synthesis of polynuclear lanthanide dendritic molecule due to long life time of fluorescence. Therefore, we will be presented on the design of home (Eu or Gd) or hetero (Tb or Lu) polynuclear lanthanide dendritic molecule.

• 한국정보통신학회:학술대회논문집
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• 한국정보통신학회 2022년도 추계학술대회
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• pp.291-293
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• 2022

The preparation of dendritic molecule for photodynamic diagnosis (PDD) or photodynamic therapy (PDT) has been interested on design and synthesis of macromolecule toward a new generation. Herein, the binding site of polyether group is an important role on the construction of macromolecule toward a new generation. Therefore, we will be presented on the preparation of dendritic molecule having the binding site.

• Bulletin of the Korean Chemical Society
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• 제30권3호
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• pp.556-560
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• 2009

Aggregation behavior of three kinds of benzindocarbocyanine dyes in aqueous methanol solution was studied by UV-Vis absorption spectrum. The results indicated that the three dyes all existed monomer-dimer equilibrium in aqueous methanol solution (concentration range $10^{−5}\;to\;10^{−6}$ M) at 25.0$\sim$41.0 ${^{\circ}C}$ for Dye 1, 28.0$\sim$49.0 ${^{\circ}C}$ for Dye 2 and 26.0$\sim$47.0 ${^{\circ}C}$ for Dye 3. The fundamental property of the three dyes as the dimeric association constant KD, the dimeric free energy ${\Delta$}G_D, the dimeric entropy ${\Delta$}S_D, and the dimeric enthalpy ${\Delta$}H_D were determined. The ${\Delta$}H_D of three dyes: Dye 1, Dye 2 and Dye 3 was -42.5, -15.1 and -18.9 kJ/mol, respectively. The experimental observations were the subject of a theoretical study including the ground-state geometries which were fully optimized using DFT at B3LYP/6-31G level. The effect of dye molecule structure on ${\Delta$}H_D was discussed by theoretical calculations.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.958-962
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• 2012

In single-molecule fluorescence experiment, the oxygen scavenging system is indispensable for avoiding photo-bleaching of fluorescent dyes. Here we report that the gloxy-based oxygen scavenging system commonly used in single molecule fluorescence experiments can disturb the solution pH considerably. To track in situ pH change, we utilized the pH-sensitive conformational transition of i-motif and examined the transition with ensemble and single-molecule FRET measurements. Based on our results, we also suggested several practical remedies for the stability of the solution pH.

• Journal of Advanced Marine Engineering and Technology
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• 제20권3호
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• pp.11-18
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• 1996

Liquid droplets of water and argon surrounded by their vapor have been simulated by the milecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almist the same as that of the 'liquid' molecule. Hence, the liquid-vapor interface is viewed as geometrically and temporally varying boundary of 'liquid' molecules with only a single layer of 'surface' molecules that might have different characteristics from the 'liquid' molecules. The time scale of the 'phase change' of each molecule is estimated for the argon cluster by observing the instantancous kinetic and potential energies of each molecule. To compare the feature of clusters with macroscopic droplets, the temperature dependence of the surface tension of the argon cluster is estimated.

• 한국염색가공학회지
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• 제25권3호
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• pp.159-164
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• 2013

Pyrene based molecule has been synthesized through the reaction of pyrene-1-carboxaldehyde and 4- phenylthiosemicarbazide in this research. The pyrene based molecule showed specific optical properties such as absorption and emission changes after mixing with fluoride in DMSO. The phenomenon is induced by the interaction of the molecule and fluoride. This interaction may affect to electron distributions and potential energy levels. In this regard, synthesized pyrene based molecule has been investigated for its electron distributions and HOMO/LUMO energy levels depending on interaction with fluoride. The absorption measurement, cyclicvoltammograms and computational method were investigated to calculate and compare energy potential levels.

• 한국응용과학기술학회지
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• 제18권1호
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• pp.1-6
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• 2001

Theoretical model has been studied for the transport phenomena of molecules in the system where an electric potential is applied to the system in the axial direction. The effect of electrophoretic convection in the polymeric media is significantly contributed to separate large ionic-molecules because the conformation of large ionic-molecule quickly orients in the field direction. The dependence of the transport in the polymeric media upon field intensity and molecular size aids in understanding the transport of large ionic-molecule in the system, since the convective velocity of large ionic-molecule is accelerated inside a porous material. The transport distance of individual large ionic-molecule can be predicted using the reptation theories.