• Mass Spectrometry Letters
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• v.6 no.3
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• pp.65-70
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• 2015

N-Alkyl/benzyl substituted isatin derivatives are intermediates and synthetic precursors for the preparation of biological active heterocycles. N-alkyl/benzyl isatins have showed various biological activities, such as cytotoxicity, antiviral, caspase inhibition, cannabinoid receptor 2 agonists for the treatment of neuropathic pain, etc. In this study, N-alkyl/benzyl isatin derivatives were synthesized from isatin and alkyl/benzyl halides in presence of K₂CO₃ in DMF and excellent to quantitative yields (~95%) were obtained. Isatins and benzyl-isatins were condensed with fluorescein hydrazide to form fluorescein hydrazone. All the compounds were subjected to their fragmentation behavior study using LC/MSⁿ. N-Alkyl substituted isatin derivatives fragmented at nitrogen-carbon (N-C) bond, hence gave daughter ion as [RN+H]⁺. Whereas, N-benzyl substituted isatin derivatives fragmented at carbon-carbon (C-C) bond of alkyl chain which linked with nitrogen molecules, therefore gave N-methyl fragments [RNCH₂]⁺. This study demonstrated that, isatin moiety present in a small/large molecule or in a matrix of reaction mixture with/without N-alkyl/benzyl substituents can be identified by mass spectroscopic fragmentation behavior study.

• Bulletin of the Korean Chemical Society
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• v.22 no.9
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• pp.969-974
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• 2001

Model calculations for small molecules Li2, F2, LiF and BF have been performed at the Dirac-Fock level of theory using Dirac-Coulomb and Dirac-Coulomb-Magnetic Hamiltonians with various basis sets. In order to understand what may happen when the relativity becomes significant, the value of c, speed of light, is varied from the true value of 137.036 a.u. to 105 (nonrelativistic case) and also to 50 and 20 a.u. (exaggerated relativistic cases). Qualitative trends are discussed with special emphasis on the effect of the magnetic part of the Breit interaction term. The known relativistic effects on bonding such as the bond length contraction or expansion are demonstrated in this model study. Total energy, $\pi-orbital$ splitting, bond length, bond dissociation energy and dipole moment are calculated, and shown to be modified in a uniform direction by the effect of the magnetic term. Inclusion of the magnetic term raises the total energy, increases the bond length, reduces the $\pi-orbital$ splitting, increases the bond dissociation energy, and mitigates the changes in dipole moment caused by the Dirac term.

• Journal of Microbiology and Biotechnology
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• v.29 no.6
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• pp.887-896
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• 2019

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS)-based pathogen identification relies on the ribosomal protein spectra provided in the proprietary database. Although these mass spectra can discern various pathogens at species level, the spectra-based method still has limitations in identifying closely-related microbial species. In this study, to overcome the limits of the current MALDI-TOF MS identification method using ribosomal protein spectra, we applied MALDI-TOF MS of low-mass profiling to the identification of two genetically related Bacillus species, the food-borne pathogen Bacillus cereus, and the insect pathogen Bacillus thuringiensis. The mass spectra of small molecules from 17 type strains of two bacilli were compared to the morphological, biochemical, and genetic identification methods of pathogens. The specific mass peaks in the low-mass range (m/z 500-3,000) successfully identified various closely-related strains belonging to these two reference species. The intensity profiles of the MALDI-TOF mass spectra clearly revealed the differences between the two genetically-related species at strain level. We suggest that small molecules with low molecular weight, 714.2 and 906.5 m/z can be potential mass biomarkers used for reliable identification of B. cereus and B. thuringiensis.

• FOCUS: LIFE SCIENCE
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• no.1
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• pp.4.1-4.15
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• 2024

The Avantor® ACE® UltraCore series encompasses High Performance Liquid Chromatography (HPLC) and Ultra High Performance Liquid Chromatography (UHPLC) columns designed to deliver high throughput and high-efficiency ultra-fast separations. Utilizing ultra-inert solid-core silica particles with monodisperse particle distribution, these columns combine the high efficiency of UHPLC with the operability of HPLC instrumentation, yielding lower backpressure and high-resolution separations suitable for a broad spectrum of analytes. The Avantor® ACE® UltraCore range includes three primary product types: • UltraCore BIO: Designed for large biomolecules (≥5 kDa), these columns offer exceptional performance in separating biologically derived compounds. • UltraCore: Ideal for standard small organic molecules, providing rapid separations for both synthetic and natural mixtures. • UltraCore Super: Equipped with encapsulated bonding technology for small organic molecules in extreme pH conditions, optimal for high pH buffer requirements. The Avantor® ACE® UltraCore columns present a versatile and high-efficiency solution for chromatographic separation needs, accommodating a wide range of molecular sizes and providing enhanced resolution and reduced analysis time. Their adaptability to both HPLC and UHPLC systems, combined with the advantages of solid-core technology, makes them an invaluable tool in analytical and preparative chromatography.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.975-979
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• 2012

Structure and Dynamics of dilute two-dimensional (2D) ring polymer solutions are investigated by using discontinuous molecular dynamics simulations. A ring polymer and solvent molecules are modeled as a tangent-hard disc chain and hard discs, respectively. Some of solvent molecules are confined inside the 2D ring polymer unlike in 2D linear polymer solutions or three-dimensional polymer solutions. The structure and the dynamics of the 2D ring polymers change significantly with the number ($N_{in}$) of such solvent molecules inside the 2D ring polymers. The mean-squared radius of gyration ($R^2$) increases with $N_{in}$ and scales as $R{\sim}N^{\nu}$ with the scaling exponent $\nu$ that depends on $N_{in}$. When $N_{in}$ is large enough, ${\nu}{\approx}1$, which is consistent with experiments. Meanwhile, for a small $N_{in}{\approx}0.66$ and the 2D ring polymers show unexpected structure. The diffusion coefficient (D) and the rotational relaxation time ($\tau_{rot}$) are also sensitive to $N_{in}$: D decreases and $\tau$ increases sharply with $N_{in}$. D of 2D ring polymers shows a strong size-dependency, i.e., D ~ ln(L), where L is the simulation cell dimension. But the rotational diffusion and its relaxation time ($\tau_{rot}$) are not-size dependent. More interestingly, the scaling behavior of $\tau_{rot}$ also changes with $N_{in}$; for a large $N_{in}$ $\tau_{rot}{\sim}N^{2.46}$ but for a small $N_{in}$ $\tau_{rot}{\sim}N^{1.43}$.

• KSBB Journal
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• v.18 no.3
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• pp.207-210
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• 2003

The locus coeruleus (LC) contains about half of the total number of noradrenergic neurons in the brain and those noradrenergic neurons from the LC innervate entire brain regions. The LC is a major common target region in several neurodegenerative disorders such as Alzheimer's, Pakinson's and Huntington's diseases. The brain-derived neurotrophic factor (BDNF) regulate neuronal cell survival and differentiation of central nervous system neurons, including LC noradrenergic neurons. In this study, various small molecules and growth factors were tested as candidates to promote the production of BDNF in LC noradrenergic neuronal cells. The molecules tested include neuropeptides, cytokines, growth factors, neurotransmitters, and intracellular signaling agents. Four small molecules or growth factors, FGF8b, BMP-4, forskolin, and dibutyryl cGMP, were found to increase the release of BDNF in LC noradrenergic neurons. Especially, BMP-4 significantly enhanced BDNF production over 2.5-fold in LC noradrenergic neurons.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2004.03a
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• pp.287-293
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• 2004

A numerical simulation is presented for investigating the effects of pressure ratio of $D_2$ injector to supersonic nozzle on the population inversion in the DF chemical laser cavity, while a lasing concurrently takes place. The laser beam is generated between the mirrors in the cavity and it is important to obtain stronger population inversion and more uniform distribution of the excited molecules in the laser cavity in order to produce high power laser beam with good quality. In this study, these phenomena are investigated by means of analyzing the distributions of the DF excited molecules and the F atom used as an oxidant, while simultaneously estimating the maximum small signal and saturated gains and power in the DF chemical laser cavity. For the numerical solution, an 11-species (including DF molecules in various excited states of energies), 32-step chemistry model is adopted for the chemical reaction of the DF chemical laser system. The results are discussed by comparison with two $D_2$injector pressure cases; 192 torr and 388.64 torr. Major results reveal that in the resonator, stronger population inversions occur in the all transitions except DF(1)-DF(0), when the $D_2$injection pressure is lower. But, the higher $D_2$injection pressure provides a favorable condition for DF(1)-DF(0) transition to generate the higher power laser beam. In other words, as the pressure of $D_2$injector increases, the maximum small signal gain in the $V_{1-0}$ transition, which is in charge of generating most of laser power, becomes higher. Therefore, the total laser beam power becomes higher.r.

• Journal of The Korean Astronomical Society
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• v.12 no.1
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• pp.27-34
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• 1979

Temperature history of very small interstellar dust particles is followed under diffuse interstellar radiation. Because of extremely small thermal capacities of these grains with sizes ranging from a few tens to hundred Angstroms in radii, they are to experience strong fluctuations in temperature whenever they are hit by interstellar ultraviolet photons. Fluctuating temperature can inhibit these smaller component of interstellar dust from growing into core-mantle particles of submicron sizes by continuously evaporating atoms and molecules adsorbed on their surface. This is interpreted as a possible physical reason for the bimodal nature in grain size distribution. A brief discussion is also given to the far infrared emission properties of such small grains in diffuse interstellar dust clouds.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.595-599
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• 2013

The coordination of pyridyl-N to pentacyanoferrate for the detection of small organic antigens in solution is presented. The unique contribution of this paper is the direct conjugation of pyridyl-N in small organic antigens to pentacyanoferrate. Pentacyanoferrate is promising as an electrochemical label owing to its good electro-chemical properties, which can be utilized to generate an electrical signal in homogeneous electrochemical immunoassays. The facilely synthesized pyridyl-N to pentacyanoferrate was characterized by the electrochemical and spectroscopic methods. Hippuric acid (HA) has been detected competitively on the interaction of free HA and pentacyanoferrate-(4-aminomethylpyridine-hippuric acid) (Fe-HA) to its antibody, with the detection limit of 0.50 ${\mu}g\;mL^{-1}$. While pentacyanoferrate-based immunoassay is in its simplicity and infancy, the proposed immunoassay offers attractive opportunities for developing pyridyl-N-based the electrochemical detection of small organic antigens in the health care area.

• Journal of Radiopharmaceuticals and Molecular Probes
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• v.3 no.2
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• pp.54-58
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• 2017

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry(MALDI-TOF MS) is one of the powerful methods that enable analysis of small molecules as well as large molecules up to about 500,000 Da without severe fragmentation. MALDI-TOF MS, thus, has been a very useful an analytical tool for the confirmation of synthetic molecules, probing PTMs, and identifying structures of a given protein. In recent nuclear medicine, MALDI-TOF MS liner ion mode helps researcher calculate the average number of chelator(or linkage) per an antibody conjugate, such as DOTA-(or DFO-) trastuzumab for labeling a medical radioisotope. This simple technique can be utilized to improve the labeling method and control the quality at the development of antibody-based radiopharmaceuticals, which is very effected to diagnosis and therapy for in vivo tumor cells, with radioisotopes like $^{89}Zr$, $^{64}Cu$, and 177Lu. To minimize the error, MALDI-TOF MS measurement is repeatedly performed for each sample in this study, and external calibration is carried out after data collection.