• Molecular & Cellular Toxicology
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• 제1권1호
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• pp.46-51
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• 2005

Mutagen X (MX) exists in our drinking water as the bi-products of chlorine disinfection. Being one of the most potent mutagen, it attracted much attention from many researchers. MX and its analogs are tested and modeled by quantitative structure activity relationship (QSAR) methods. As a result, factors affecting this class of compounds have been found to be steric and electrostatic effects. We tried to collect all the data available from the literature. The quantitative structure-activity relationship of a set of 29 MX was analyzed using Molecular Field Analysis (MFA) and Receptor Surface Analysis (RSA). The best models gave $q^{2}=0.918,\;r^{2}=0.949$ for MFA and $q^{2}=0.893,\;r^{2}=0.954$ for RSA. The models indicate that an electronegative group at C6 position of the furanone ring increases mutagenicity.

• 센서학회지
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• 제13권5호
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• pp.335-341
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• 2004

A light collecting probe named Multi-colored Integrated Receiving Optics (MICRO) is experimentally examined to verify its performance. For these purposes, the time-series signals of MICRO probe is compared with those of electrostatic probe and light-guided probe by monitoring, for example, such as OH radical chemiluminescence, CH radical band and droplet Mie scattering. In addition, the experiment was conducted by using laminar premixed Bunsen flame, turbulent premixed Bunsen flame and premixed spray flame, respectively. It was confirmed that the performance of MICRO probe was very useful and convenient to obtain the chemiluminescence signals from local regions in turbulent premixed Bunsen flame and premixed spray flame.

• Interdisciplinary Bio Central
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• 제2권2호
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• pp.6.1-6.5
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• 2010

Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand binding: FMO method provides useful interaction-analysis tools such as IFIE, CAFI and FILM. FMO calculations can provide not only binding energies, which are well correlated with experimental binding affinity, but also QSAR descriptors. In addition, FMO-derived charges improve the descriptions of electrostatic properties and the correlations between docking scores and experimental binding affinities. These calculations can be performed by the ABINIT-MPX program and the calculation results can be visualized by its proper BioStation Viewer. The acceleration of FMO calculations on various computer facilities is ongoing, and we are also developing methods to deal with cytochrome P450, which belongs to the family of drug metabolic enzymes.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2007년도 추계학술대회 논문집 전기기기 및 에너지변환시스템부문
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• pp.89-90
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• 2007

Electrowetting 현상을 contact angle의 변화가 아닌 전자기 체적력의 관점으로 고찰한다. 정수역학의 방정식과 Kelvin 식, 표면장력 공식을 도입하고, 체표면의 모든 곳에서의 압력이 일정하다는 원리를 이용하여 유체 표면의 형상을 고찰한다. 액적의 초기 형상은 반원, 반지름은 1mm이다. 절연 처리한 판형태의 도체위에 액적을 올려놓고 그 액적에 핀을 꽃은 형태로 전계를 인가한다.

• The Korean Journal of Physiology and Pharmacology
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• 제13권1호
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• pp.55-59
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• 2009

Three dimensional quantitative structure activity relationship between diazabicyclo[4.2.0]octanes and nicotinic acetylcholine receptor($h{\alpha}4{\beta}2$ and $h{\alpha}3{\beta}4$) agonists was studied using comparative molecular field analysis(CoMFA) and comparative molecular similarity indices analysis(CoMSIA). From 11 CoMFA and CoMSIA models, CoMSIA with steric and electrostatic fields gave the best predictive models($q^2=0.926$ and 0.945, ${r^2}_{ncv}=0.983$ and 0.988). This study can be used to develop potent $h{\alpha}4{\beta}2$ receptor agonists with low activity on $h{\alpha}3{\beta}4$ subtype.

• 통합자연과학논문집
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• 제10권4호
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• pp.209-215
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• 2017

CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Topomer based Comparative Molecular Field Analysis (Topomer CoMFA) was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best Topomer COMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.487) and non cross-validated correlation coefficients ($r^2$ = 0.980). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.616. The steric and electrostatic contribution map show that presence of bulkier and electropositive group around cyclopropyl ring may contribute more for improving the biological activities of these compounds. The generated Topomer CoMFA model could be helpful for future design of novel and structurally related CXCR2 antagonists.

• 통합자연과학논문집
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• 제10권4호
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• pp.192-196
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• 2017

Xanthine Oxidase is an enzyme, which oxidizes hypoxanthine to xanthine, and xanthine to uric acid. It is widely distributed throughout various organs including the liver, gut, lungs, kidney, heart, brain and plasma. It is involved in gout pathogenesis. Hence, in the present study, topomer based Comparative Molecular Field Analysis (topomer CoMFA) was performed on a series of Xanthine oxidase antagonist named 2-(indol-5-yl) thiazole derivatives. The best topomer CoMFA model was obtained with significant cross-validated correlation coefficient ($q^2$ = 0.572) and non cross-validated correlation coefficients ($r^2$ = 0.937). The model was evaluated with six external test compounds and its $r^2{_{pred}}$ was found to be 0.553. The steric and electrostatic contribution map show that presence of bulky and electropositive group in indole thiazole ring is necessary for improving the biological activities of the compounds. The generated topomer CoMFA model could be helpful for future design of novel and structurally related xanthine oxidase antagonists.

• 한국지하수토양환경학회:학술대회논문집
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• 한국지하수토양환경학회 1998년도 공동 심포지엄 및 추계학술발표회
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• pp.97-105
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• 1998

The goal of this study is to investigate the potential application of triboelectrostatic separation process for removing unburned carbon from fly ash. The process utilizes the difference in electrical charging characteristics between the organic material (carbon) and the mineral matter (fly ash). In the present work, dry separation tests have been conducted on Samchunpo fly ash samples using a bench - scale analytic separator. The test variables studied include air rate, feed rate, electric field strength, particle size, charger material and length, etc. The best separation results were obtained at the air rate 501/min, feed rate 15 g/min and voltage 15 ㎸. The fly ash with carbon content below 1 % was obtained with over 65% recovery.

• Bulletin of the Korean Chemical Society
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• 제34권3호
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• pp.743-748
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• 2013

The temperature dependence of the partition coefficients of a neuropeptide, substance P (SP), in isotropic acidic bicelles was investigated by using a pulsed field gradient nuclear magnetic resonance diffusion technique. The addition of negatively charged dimyristoylphosphatidylserine to the neutral bicelle changed the SP partitioning a little, which implies that the hydrophobic interaction between the hydrophobic residues of SP and the acyl chains of lipid molecules is the major interaction while the electrostatic interaction is minor in SP binding in a lipid membrane. From the temperature dependence of the partition coefficients, thermodynamic functions were calculated. The partitioning of SP into the acidic bicelles is enthalpy-driven, as it is for small unilamellar vesicles and dodecylphosphocholine micelles, while peptide partitioning into a large unilamellar vesicle is entropy-driven. This may mean that the size of lipid membranes is a more important factor for peptide binding than the surface curvature and surface charge density.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2008년도 하계종합학술대회
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• pp.391-392
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• 2008

A SPICE-based 3-dimensional circuit model of Light-Emitting Diode(LED) was modified include the reverse breakdown properties. The new model is found to be accurate to study the failure mechanisms of LEDs under electrostatic discharge (ESD) and electronic overstress (EOS). It was found that the permanent damages under heavy reverse stress is mainly due to the high electric field strength in P-GaN layer.