• Bulletin of the Korean Chemical Society
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• 제33권8호
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• pp.2683-2688
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• 2012

The position of the thermodynamic equilibrium for reverse thermochromic spiropyran 6-carboxylates (SP-COOHs) was easily determined in aqueous binary mixtures, such as water-methanol, water-acetonitrile and water-dimethyl sulfoxide. The existence of more than one type of interconvertible species of the ring-opened form of SP-COOH in aqueous binary solvents enables us to evaluate the molar extinction coefficients of the ring-opened species of SP-COOH and to obtain the thermodynamic parameters.

• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1501-1505
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• 2014

Molecular dynamics simulations were performed to understand the structural arrangement of water molecules around highly charged nanoparticles under aqueous conditions. The effect of two highly charged nanoparticles on the solvation charge asymmetry has been examined. We calculated the radial distribution functions of the components of water molecules around nanoparticles which have four charge types at two different salt concentrations. Even though the distributions of water molecules surrounding a sodium ion and a chloride ion are hardly affected by the charges of nanoparticles and the salt concentrations, those around highly charged nanoparticles are strongly influenced by the charges of nanoparticles, but hardly by the charges of nanoparticles and salt concentrations. We find that the distributions of hydrogen atoms in water molecules around one highly charged nanoparticle are dependent on the magnitude of the nanoparticle charge.

• Tribology and Lubricants
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• 제14권1호
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• pp.54-63
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• 1998

In many practical lubricated contacts such as a rough concentrated contact on the sliding of nominally flat surfaces, the fluid may be of molecular (nanometer) scale owing to the asperity interactions on the surfaces. Under this condition, there is insufficient lubricant on the concentrated contact spot to maintain a realistic continuum. Rheological behavior for this kind of concentrated contact has been studied extensively to know whether the application of viscous fluid model is appropriate. The interaction of two rough surfaces is simplified as perfectly flat-rough surfaces contact under certain conditions by "composite topography" and for a nanometer scale fluid film, three kinds of rheological fluid behavior are analyzed in elastohydrodynamic asperity point contact.t contact.

• 공업화학
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• 제5권1호
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• pp.121-126
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• 1994

초산의 반응추출에 미치는 영향을 규명하기 위하여 추출제로 2급과 3급 아민 및 용매화 추출제, 용매로 n-butylacetate, modifier로 4-nonylphenol, TBP 및 isodecanol을 이용하였다. 그외에 수용액상의 pH와 온도의 영향을 연구하였다. 실험결과 초산의 추출에서 3급 아민인 tril-n-octyl과 tri-n-decylamine의 50% 혼합 추출제인 MODA가 추출도 및 선택도에서 가장 좋았다. Modifier로서는 4-nonylphenol이 우수하였다. 이외에도 수용액의 pH와 추출계의 온도가 낮을수록 추출도가 높았다.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 1997년도 제26회 추계학술대회
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• pp.173-182
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• 1997

In many practical lubricated contacts such as a rough concentrated contact on the sliding of nominally flat surfaces, the fluid may be of molecular (nanometer) scale owing to the asperity interactions on the surfaces. Under this condition, there is insufficient lubricant on the concentrated contact spot to maintain a realistic continuum. Rheological behavior for this kind of concentrated contact was studied to know whether the application of viscous fluid model is appropriate. The interaction of two rough surfaces is simplified as perfectly flat-rough surfaces contact under certain conditions by "composite topography" and for a nanometer scale fluid film, three kinds of rheological fluid behavior are analyzed in elastohydrodynamic asperity point contact.t contact.

• Genomics & Informatics
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• 제5권1호
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• pp.24-29
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• 2007

Computational virtual screening has become an essential platform of drug discovery for the efficient identification of active candidates. Moleculardocking, a key technology of receptor-centric virtual screening, is commonly used to predict the binding affinities of chemical compounds on target receptors. Despite the advancement and extensive application of these methods, substantial improvement is still required to increase their accuracy and time-efficiency. Here, we evaluate several advanced structure-based virtual screening approaches for elucidating the rank-order activity of chemical libraries, and the quantitative structureactivity relationship (QSAR). Our results show that the ensemble-average free energy estimation, including implicit solvation energy terms, significantly improves the hit enrichment of the virtual screening. We also demonstrate that the assignment of quantum mechanical-polarized (QM-polarized) partial charges to docked ligands contributes to the reproduction of the crystal pose of ligands in the docking and scoring procedure.

• EDISON SW 활용 경진대회 논문집
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• 제6회(2017년)
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• pp.95-99
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• 2017

Protein contact map은 단백질 삼차구조에 대한 정보를 이차원의 이미지로 표현하는 방법의 하나로, 비교적 간략하지만 단백질 구조에 대한 핵심적 정보를 함축하고 있다. 이러한 단백질 구조를 바탕으로 단백질의 internal energy, solvation free energy, free energy 와 같은 열역학 함수를 도출할 수 있다. 본 연구에서는 이미지 인식에 대한 머신러닝 기법을 사용하여 단백질 구조를 함축하는 단백질의 contact map으로부터 단백질의 열역학적 함수를 예측하는 연구를 진행하였다. 단백질의 main-chain 간의 contact map, side-chain 간의 contact map, main-chain과 side-chain 간의 contact map 들로부터 단백질의 여러 가지 열역학적 함수를 예측하고자 했으며 최종적으로 Convolution Neural Network (CNN) 기법을 사용하여 단백질의 free energy를 ~18 kcal/mol의 범위에서 예측 가능함을 보였다. 본 연구를 바탕으로 단백질의 contact map과 열역학 함수 사이의 상관관계가 있으며, 머신러닝 기법을 사용하여 단백질 contact map으로부터 열역학적 함수를 예측하는 것이 가능함을 보였다.

• Nuclear Engineering and Technology
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• 제5권1호
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• pp.20-25
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• 1973

Phenacyl halides의 할로겐 교환반응을 무수 아세톤 중에서 방사성 할라이드 이온을 사용하여 속도론적으로 연구하였다. 반응은 SN2반응이며 할라이드 이온의 상대적 친핵성의 순서는 Phenacyl chloride에 있어서는 Cl->I->Br-이고 Phenacyl bromide에 있어서는 I>Cl->Br-였다. 이것을 할라이드 이온의 용매화 효과와 그리고 HSAB 원리로 설명하였다.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3291-3296
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• 2010

A gelastatins (1), natural MMP inhibitors, and their hydroxamate analogues (2) in TACE enzyme evaluated for discovery of potent TACE inhibitors. We have employed molecular dynamics simulations to compute the relative free energy of hydration and binding to TACE for gelastatin (1) and its hydroxamate analogue (2). The relative free energy difference is directly described in this article using the free energy perturbation approach as a means to accurately predict the TACE inhibitor of gelastatin analogues. The results show that the good agreement between the experimental and theoretical relative free energies of binding, gelastatin hydroxamate (2) binds stronger to TACE by -3.37 kcal/mol. The desolvation energy costs significantly reduced binding affinity, hydroxamate group associated with high desolvation energy formed strong favorable interactions with TACE with more than compensated for the solvation costs and therefore led to an improvement in relative binding affinity.

• Bulletin of the Korean Chemical Society
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• 제35권2호
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• pp.610-616
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• 2014

The influence of solvent polarity on the absorption spectra of some synthesized azo dye with heterocyclic moieties and ${\beta}$-naphthol (1-3) have been investigated using a UV-Visible spectrophotometer. The spectral characteristics of the azo dyes (1-3) in different solvents at room temperature were analyzed. The solvatochromic empirical variables like ${\pi}^*$, ${\alpha}$, and ${\beta}$ have been used to discuss the solvatochromic behaviour of the dyes and to evaluate their contributions to the solute-solvent interactions. A multi-parameter regression model for quantitative assessment of the solute/solvent interaction and the absorption has been used to explain the solvent effect on azo dyes (1-3).