• Journal of Photoscience
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• v.4 no.2
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• pp.61-67
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• 1997

The model based on the idea that the p$_y$-orbital of the carbonyl oxygen is responsible to receiving hydrogen was devised for simulation of intramolecular hydrogen transfer. A Monte Carlo method was applied to free rotation of a molecular chain performed by changing the dihedral angles, and a "hit" was defined as the case when the migrating hydrogen comes within the region defined as the p$_y$-orbital and satisfies all the geometrical requirements for abstraction. A set of parameters was employed for defining the region and the requirements; $\tau$ was defined as the angle formed between O...H vector and its projection on the mean plane of the carbonyl group (- 43$\circ$ < $\tau$ < + 43$\circ$), $\Delta$ as the C=O...H angle (90 -15$\circ$ < $\Delta$ < 90 + 15$\circ$), $\theta$ as the O...H - C angle ( 180 - 80$\circ$< 0 < 180 + 80$\circ$), d as the distance from the center of the lobe of the p$_y$-orbital to hydrogen (0 < d < 1.04 ${\AA}$). The minimum value for the distance between carbonyl oxygen (O$_1$) and the migrating hydrogen (H$_i$) and for that between non-bonded atoms except the pair of O$_1$ and H$_i$ were assumed to be 0.52 ${\AA}$ and 1.54 ${\AA}$, respectively. The apphcation of this model to intramolecular $\beta$-, $\gamma$-, $\delta$-, $\epsilon$-, and $\zeta$-hydrogen abstraction in ketones and $\eta$- and $\theta$- proton transfer in oxoesters gave good results reflecting their photochemical behavior. The model was also used for prediction of photoreactivities of 2-(N,N-dibenzylamino)ethyl 2-, 3- and 4-benzoylbenzoate (1a - c). (1a - c).

• Applied Chemistry for Engineering
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• v.9 no.4
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• pp.561-564
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• 1998

The radial distribution functions of a linear spheroidal type gas molecule $C_2H_4$ were calculated by using the Stockmayer molecular molel, which assumed the $C_2H_4$ molecule as simple quadrupolar molecule. To examine the validity of the calculated radial distribution of $C_2H_4$ gas, the density dependent pressures of $C_2H_4$ gas at several temperatures were calculated and compared with literarily known experimental pressure data of $C_2H_4$ gas. The temperatures examined was 50, 100 and $150^{\circ}C$ and the densities were up to $0.02/{\AA}^3$ (maximum pressure = 1500 atm). The radial distribution function expression used was derived by Yoon, Hacura, and Baglin (YHB) with Baker and Henderson's perturbation theory. The calculated results by a computer showed that the $C_2H_4$ pressures calculated agreed well with the experimental values within ${\pm}5%$ of error range. This indicated that the YHB radial distribution function expression is good enough to obtain various physical quantities sensitive to density such as pressure with resonable accuracy.

• 한국지구과학회:학술대회논문집
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• 2010.04a
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• pp.118-119
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• 2010

star formation is one of the hottest areas in astromy and increasing evidence is showing that star formation is actually a highly dynamic precess driven and strongly influenced by turbulent dynamics of molecular clouds. despite significant progress ir observation in process of star formation, earliest stage of star formation remains imcomplete. so, computer simulations are essential tool since the complex dynamics of star formation. We have performed simulation about the process of low mass star formation using the SPH simulation. we use the dragon-code, the most advanced star formation N-body Smoothed Particle Hydrodynamics (SPH) codes. We present how change the internal properties and how should evolve, while changing the values for Mass turbulence, central density and so on. ( mass range of values is 0.1 < M < $5\;M{\odot}$) based on this results, we discussed their circumstellar, characteristics they were borned and how they will evove while the Birth of low mass stars from interstellar cloud.

• BMB Reports
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• v.28 no.6
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• pp.509-514
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• 1995

A putative secondary structure of the mRNA for the human hepatitis B virus (HBV) X gene is proposed based on not only chemical and enzymatic determination of its single- and double-stranded regions but also selection by the computer program MFOLD for energy minimum conformation under the constraints that the experimentally determined nucleotides were forced or prohibited to base pair. An RNA of 536 nucleotides including the 461-nucleotide HBV X mRNA sequence was synthesized in vitro by the phage T7 RNA polymerase transcription. The thermally renatured transcripts were subjected to chemical modifications with dimethylsulfate and kethoxal and enzymatic hydrolysis with single strand-specific RNase T1 and double strand-specific RNase V1, separately. The sites of modification and cleavage were detected by reverse transcriptase extension of 4 different primers. Many nucleotides could be assigned with high confidence, twenty in double-stranded and thirty-seven in Single-stranded regions. These nucleotides were forced and prohibited, respectively, to base pair in running the recursive RNA folding program MFOLD. The results suggest that 6 different regions (5 within X mRNA) of 14~23 nucleotides are Single-stranded. This putative structure provides a good working model and suggests potential target sites for antisense and ribozyme inhibitors and hybridization probes for the HBV X mRNA.

• Journal of Sensor Science and Technology
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• v.17 no.5
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• pp.369-374
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• 2008

A novel fiber optic surface plasmon resonance (SPR) sensor using cyclic olefin copolymer (COC) prism with the spectral modulation is presented. The SPR sensor chip is fabricated using the SU-8 photolithography, Ni-electroplating and COC injection molding process. The sidewall of the COC prism is partially deposited with Au/Cr (45/2.nm thickness) by e-beam evaporator, and the thermal bonding process is conducted for micro fluidic channels and optical fibers alignment. The SPR spectrum for a phosphate buffered saline (0.1.M PBS, pH.7.2) solution shows a distinctive dip at 1300.nm wavelength, which shifts toward longer wavelength with respect to the bovine serum albumin (BSA)concentrations. The sensitivity of the wavelength shift is $1.16\;nm{\cdot}{\mu}g^{-1}{\cdot}{\mu}l^{-1}$. From the wavelength of SPR dips, the refractive indices (RI) of the BSA solutions can be theoretically calculated using Kretchmann configuration, and the change rate of the RI was found to be $2.3{\times}10^{-5}RI{\cdot}{\mu}g^{-1}{\cdot}l^{-1}$. The realized fiber optic SPR sensor with a COC prism has clearly shown the feasibility of a new disposable, low cost and miniaturized SPR biosensor for biochemical molecular analyses.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.41 no.2
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• pp.145-152
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• 2017

Mixing of molecular grains having different characteristics is very important in many industries such as the food and pharmaceutical industries. With the development of computer simulations, it is common practice to find the optimal mixing conditions through a simulation before the actual mixing task to estimate the proper level of mixing. Accordingly, there has been an increasing need for a mixing index to measure the mix of particles in the simulation process. Mixing indices, which have been widely used so far, can largely be classified into two types: first is the statistical-based mixing index, which is prepared using the sampling method, and the second is the mixing index that is prepared using all the particles. In this paper, we calculated mixing indices in different ways for the data in the course of mixing the particles using the DEM simulation. Additionally, we compared the performance, advantages, and disadvantages of each mixing index. Therefore, I propose a standard that can be used to select an appropriate mixing index.

• Journal of Adhesion and Interface
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• v.8 no.2
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• pp.9-14
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• 2007

Poly(ethylene glycol) (PEG), isophoron diisocyanate (IPDI), and 1,1,1-tris(hydroxymethyl)propane (THMP) were used to synthesize polyurethane microgel. The formulation to form a microgel was determined, and the shape and the properties of the microgel were characterized with SEM and particle size analyzer. The microgel was only formed when PEG was used more than THMP exceedingly. Therefore, it is believed that PEG plays an important role in the synthesis of the microgel. During the formation of the microgel, the viscosity of the microgel solution was decreased. Molecular weights of the PEGs which were used in this research were 2,000, 6,000, and 10,000. The microgel synthesized with PEG 6000 showed the best property in comparison with others. The size of the microgel measured by particle size analyzer were about 130~230 nm.

• Journal of Animal Science and Technology
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• v.65 no.2
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• pp.401-411
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• 2023

Many studies have been conducted to improve technology for semen cryopreservation in pigs. However, computer-assisted analysis of sperm motility and morphology is insufficient to predict the molecular function of frozen-thawed semen. More accurate expression patterns of boar sperm proteins may be derived using the isobaric tags for relative and absolute quantification (iTRAQ) technique. In this study, the iTRAQ-labeling system was coupled with liquid chromatography tandem-mass spectrometry (LC-MS/MS) analysis to identify differentially expressed CM10-fractionated proteins between fresh and frozen-thawed boar semen. A total of 76 protein types were identified to be differentially expressed, among which 9 and 67 proteins showed higher and lower expression in frozen-thawed than in fresh sperm samples, respectively. The classified functions of these proteins included oxidative phosphorylation, mitochondrial inner membrane and matrix, and pyruvate metabolic processes, which are involved in adenosine triphosphate (ATP) synthesis; and sperm flagellum and motile cilium, which are involved in sperm tail structure. These results suggest a possible network of biomarkers associated with survival after the cryopreservation of Duroc boar semen.

• Journal of Electrochemical Science and Technology
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• v.14 no.1
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• pp.1-14
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• 2023

The overuse of pesticides in agricultural sectors exposes people to food contamination. Pesticides are toxic to humans and can have both acute and chronic health effects. To protect food consumers from the adverse effects of pesticides, a rapid monitoring system of the residues is in dire need. Molecularly imprinted polymer (MIP) on a screen-printed electrode (SPE) is a leading and promising electrochemical sensing approach for the detection of several residues including pesticides. Despite the huge development in analytical instrumentation developed for contaminant detection in recent years such as HPLC and GC/MS, these conventional techniques are time-consuming and labor-intensive. Additionally, the imprinted SPE detection system offers a simple portable setup where all electrodes are integrated into a single strip, and a more affordable approach compared to MIP attached to traditional rod electrodes. Recently, numerous reviews have been published on the production and sensing applications of MIPs however, the research field lacks reviews on the use of MIPs on electrochemical sensors utilizing the SPE technology. This paper presents a distinguished overview of the MIP technique used on bare and modified SPEs for the detection of pesticides from four recent publications which are malathion, chlorpyrifos, paraoxon and cyhexatin. Different molecular imprint routes were used to prepare these biomimetic sensors including solution polymerization, thermal polymerization, and electropolymerization. The unique characteristics of each MIP-modified SPE are discussed and the comparison among the findings of the papers is critically reviewed.

• International journal of advanced smart convergence
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• v.12 no.4
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• pp.434-442
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• 2023

The relationship between acute kidney injury (AKI) prediction and nephrotoxic drugs, or drugs that adversely affect kidney function, is one that has yet to be explored in the critical care setting. One contributing factor to this gap in research is the limited investigation of drug modalities in the intensive care unit (ICU) context, due to the challenges of processing prescription data into the corresponding drug representations and a lack in the comprehensive understanding of these drug representations. This study addresses this gap by proposing a novel approach that leverages patient prescription data as a modality to improve existing models for AKI prediction. We base our research on Electronic Health Record (EHR) data, extracting the relevant patient prescription information and converting it into the selected drug representation for our research, the extended-connectivity fingerprint (ECFP). Furthermore, we adopt a unique multimodal approach, developing machine learning models and 1D Convolutional Neural Networks (CNN) applied to clinical drug representations, establishing a procedure which has not been used by any previous studies predicting AKI. The findings showcase a notable improvement in AKI prediction through the integration of drug embeddings and other patient cohort features. By using drug features represented as ECFP molecular fingerprints along with common cohort features such as demographics and lab test values, we achieved a considerable improvement in model performance for the AKI prediction task over the baseline model which does not include the drug representations as features, indicating that our distinct approach enhances existing baseline techniques and highlights the relevance of drug data in predicting AKI in the ICU setting.