• 대한화학회지
• /
• 제56권6호
• /
• pp.669-672
• /
• 2012

Classical molecular dynamics (MD) simulations using a scaled OSS2 potential originally derived from ab initio calculations are used to study the radial distribution functions of water. The original OSS2 water potential is shown to represent a glassy or an ice at ambient temperature, but the diffusion coefficient increases on increasing the temperature of the system or decreasing the density. This suggests scaling the OSS2 potential. The O-O, O-H, and H-H radial distribution functions and the corresponding coordination numbers for the scaled OSS2 potential, obtained by MD simulation, are in good agreement with the experiment results and calculations for the SPC/E water potential over a range of temperatures.

• Mass Spectrometry Letters
• /
• 제14권3호
• /
• pp.57-78
• /
• 2023

Understanding the chemical composition of the brain helps researchers comprehend various neurological processes effectively. Understanding of the fundamental pathological processes that underpin many neurodegenerative disorders has recently advanced thanks to the advent of innovative bioanalytical techniques that allow high sensitivity and specificity with chemical imaging at high resolution in tissues and cells. Mass spectrometry imaging [MSI] has become more common in biomedical research to map the spatial distribution of biomolecules in situ. The technique enables complete and untargeted delineation of the in-situ distribution characteristics of proteins, metabolites, lipids, and peptides. MSI's superior molecular specificity gives it a significant edge over traditional histochemical methods. Recent years have seen a significant increase in MSI, which is capable of simultaneously mapping the distribution of thousands of biomolecules in the tissue specimen at a high resolution and is otherwise beyond the scope of other molecular imaging techniques. This review aims to acquaint the reader with the MSI experimental workflow, significant recent advancements, and implementations of MSI techniques in visualizing the anatomical distribution of neurochemicals in the human brain in relation to various neurogenerative diseases.

• Journal of Photoscience
• /
• 제1권1호
• /
• pp.75-82
• /
• 1994

General features of the fluorescence depolarization are briefly reviewed. Molecular rotations and electronic excitation transports are considered to account for the fluorescence depolarization. Various molecular systems studied by the fluorescence depolarization are described. The FiSrster theory which forms a basis for the energy transfer is revisited. Several theoretical treatments for the fluorescence depolarization in liquid and solid phases such as classical hydrodynamics, probability distribution function, Green's function formalism, molecular dynamics simulation and Monte Carlo methods are introduced.

• 한국동물학회:학술대회논문집
• /
• 한국동물학회 1996년도 한국생물과학협회 국제학술대회
• /
• pp.139.2-139
• /
• 1996

No Abstract, See Full Text

• Bulletin of the Korean Chemical Society
• /
• 제15권10호
• /
• pp.852-856
• /
• 1994

A series of aliphatic hydrocarbons, methane to hexane in the liquid state, are modeled with the molecular mechanical potential parameters treating all hydrogen degrees of freedom explicitly. Thermodynamic properties (heat capacities and heats of vaporization) are calculated from relatively short (20ps) molecular dynamics trajectories. The liquid state structures are also examined through various radial distribution functions. Molecular dynamics simulations reproduce experimentally measured properties within a few percent errors, thus indicate that the present set of all-hydrogen parameters is suitable for simulating macromolecular systems in bulk.

• 대한방사성의약품학회지
• /
• 제7권2호
• /
• pp.133-140
• /
• 2021

Various iron oxide nanoparticle-based radiomaterials(IO-NRM) can be used for multimodal imaging of magnetic resonance imaging and molecular imaging, can be easily sized, can be easily functionalized, and have biocompatibility, making them a very good platform for molecular imaging. Based on the previously revealed molecular imaging technology of iron oxide nanoparticles, this paper introduces the in vivo distribution and use in various diseases through iron oxide nanoparticles-based radiolabeled compounds for diagnosis and treatment of iron oxide nanoparticles-based molecular imaging platforms. We would like to look forward to its potential as a radiopharmaceutical.

• 천문학논총
• /
• 제30권2호
• /
• pp.439-442
• /
• 2015

We observed multiple CO transition lines and the HCN(1-0) line at ~ 1" (~ 34 pc) or higher resolution toward the Seyfert 2 nucleus of M51 using the IRAM Plateau de Bure Interferometer (PdBI) and the Submillimeter Array (SMA). All the images show very similar overall molecular gas distribution; there are two discrete clouds at the eastern and western sides of the nucleus, and the western cloud exhibits an elongated distribution and velocity gradient along the radio jet. In addition, high HCN(1-0)/CO(1-0) brightness temperature ratios of about unity have been observed, especially along the radio jet, similar to those observed in shocked molecular gas in our Galaxy. This strongly indicates that the molecular gas along the jet is shocked, that the radio jet and the molecular gas are interacting, and the jet is entraining both diffuse (CO) and dense (HCN) molecular gas outwards from the circumnuclear region. This is the first clear imaging of the outflowing molecular gas entrained by the AGN jet, and showing the detailed physical status of outflowing molecular gas. Since a relatively high HCN(1-0)/CO(1-0) ratio has been observed in the high velocity wing of ultraluminous infrared galaxies, it can also be explained by a similar mechanism to those we describe here.

• Preventive Nutrition and Food Science
• /
• 제2권1호
• /
• pp.42-48
• /
• 1997

the exocrine pancreatic secretion is an important factor in the maintenance of zinc homeostasis. The daily pancreatic secretion of zinc into the gastrointestinal tract may be two or more times the daily dietary zinc intake. The objective of this study was to examine the distribution of proteins and zinc in pancreatic/biliary fluid following intraperitoneal {TEX}${65}^Zn${/TEX} injection into dietary prepared Sprague-Dawly rats. Distribution of zinc-binding protein in Sephadex G-75 subfractions showed a peak corresponding to the high molecular weight protein standard(<66kDa) in the pancreatic/biliary fluid. Zinc also was associated with the 29~35kDa mole-cular weight proteins. These are similar in size with zinc-containing enzymes, carboxypeptidase A and car-boxypeptidase B. A more remarkable small molecular weight fraction eluted beyond the 6.5kDa standard pro-tein peak. These results show the presence of small molecular weight compound in pancreatic/biliary fluid associated with zinc . These small molecular weight compounds may serve as zinc-binding ligands for the secretion of enogenous zinc into the duodenum. These findings suggest that these lignads may dissociate zinc in the duodenum thus making it vulnerable to complexation with phytate in the upper gastrointestinal tract rendering the zinc unavailable for reabsorption.

• Bulletin of the Korean Chemical Society
• /
• 제35권10호
• /
• pp.3001-3004
• /
• 2014

A series of hydroxyl-derivatized quaternized polymers were successfully synthesized by atom transfer radical polymerization (ATRP) and Cu(I)-catalyzed 1,3-dipolar cycloaddition of azide and alkynes (click chemistry), followed by quaternization reactions. ATRP was employed to synthesize poly(2-hydroxyethyl methacrylate) (PHEMA), followed by introduction of alkyne groups using pentynoic acid, leading to HEMA-Alkyne. 2-Azido-1-ethanol and 3-azido-1-propanol were combined with the HEMA-Alkyne backbone via click reaction, resulting in triazole-ring containing hydroxyl-derivatized polymers. Quaternization reactions with methyl iodide were conducted on the triazole ring of each polymer. Molecular weight, molecular weight distribution, and the degree of quaternization (DQ) were determined by gel permeation chromatography (GPC) and $^1H$ NMR spectroscopy. The average molecular weight ($M_n$) of the resulting polymers ranged from $5.9{\times}10^4$ to $1.05{\times}10^5g/mol$ depending on the molecular architecture. The molecular weight distribution was low ($M_w/M_n$ = 1.26-1.38). The transmission spectra of the 0.1 wt % aqueous solutions of the resulting quaternized polymers at 650 nm were measured as a function of temperature. Results showed that the upper critical solution temperature (UCST) could be finely controlled by the level of DQ.

• 한국환경보건학회지
• /
• 제27권2호
• /
• pp.92-99
• /
• 2001

This present study was aimed to investigate the characteristics of dissoloved organic matter (DOC) in sewage. The results are summarized as follows ; The plateaux reached in 3~4 days by the biodegradability test on sewage samples based on DOC. 쏭 rations of BDOC to DOC were 48, 21, 13 and 11% for raw sewage, primary treatment effluent, secondary treatment effluent and final treatment effluent, respectively. As the SUVA values ranged less 3L/m.mg for the effluent of sewage treatment plant, the DOC is composed largely of non-humic materials, hydrophilic, less aromatic as compared to waters with higher SUVA values. Through the biodegradability test, Dissolved organics showed that the quantity of LMW(Low Molecular Weight) less than 1,000 daltons was decreased, HMW(High Molecular Weight) more than 30,000 daltons had a tendency to increase. Large portion of UV$^{254}$ in final treatment effluent was increased of MMW(Medium Molecular Weight). Also, average removal efficiency of DOC was 32% during sewage treatment.