• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2319-2324
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• 2011

Molecular structures and chemical properties of 1-aminoimidazole derivatives have been investigated at high levels of density functional theories. Heat of formation, density, explosive performances and impact sensitivities have been estimated at the global minimum of potential energy surface. As more nitro groups are introduced, the explosive performances of 1-aminoimidazole derivatives are enhanced, while the impact sensitivity becomes more sensitive. A two-dimensional plot between explosive performance and impact sensitivity has been utilized to comprehend the technical status of new explosive candidates. Based on locations in the two-dimensional plot, 1-aminodinitroimidzole isomers appears to have a potential to be good candidates for insensitive explosives, and 1-aminotrinitroimidazole may become a powerful explosive molecule whose behavior is quite close to HMX.

• Bulletin of the Korean Chemical Society
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• v.26 no.3
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• pp.399-408
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• 2005

We have utilized neural network (NN) studies to predict impact sensitivities of various types of explosive molecules. Two hundreds and thirty four explosive molecules have been taken from a single database, and thirty nine molecular descriptors were computed for each explosive molecule. Optimization of NN architecture has been carried out by examining seven different sets of molecular descriptors and varying the number of hidden neurons. For the optimized NN architecture, we have utilized 17 molecular descriptors which were composed of compositional and topological descriptors in an input layer, and 2 hidden neurons in a hidden layer.

• Bulletin of the Korean Chemical Society
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• v.34 no.6
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• pp.1668-1672
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• 2013

We developed a standoff Raman detection system for explosive molecules (EMs). Our system was composed of reflective telescope with 310 mm diameter lens, 532 nm pulse laser, and Intensified Charge-Coupled Device (ICCD) camera. In order to remove huge background noise coming from ambient light, laser pulses with nanosecond time width were fired to target sample and ICCD was gated to open only during the time when the scattered Raman signal from the sample arrived at ICCD camera. We performed standoff experiments with military EMs by putting the detector at 10, 20 and 30 m away from the source. The standoff results were compared with the confocal Raman results. Based on our standoff experiments, we were able to observe the peaks in the range of 1200 and $1600cm^{-1}$, where vibrational modes of nitro groups were appeared. The wave numbers and shapes of these peaks may serve as good references in detecting and identifying various EMs.

• Analytical Science and Technology
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• v.28 no.6
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• pp.430-435
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• 2015

Two-dimensional analysis between the explosive performance and the impact sensitivity for methylnitroimidazole derivatives was performed to understand where these new energetic molecules could be utilized. The explosive performance was analyzed with the Cheetah program, while the impact sensitivity was predicted using neural network analysis. Successive nitration of methylimidazole made the molecule more sensitive, but methyltrinitroimidzole appeared to have a relatively good safety characteristic. We recently developed a novel method to analyze the potential usage of new energetic molecules using a two-dimensional chart, where the explosive performance and the impact sensitivity were located on the X-axis and Y-axis, respectively. An analysis of a two-dimensional plot between the performance and the sensitivity indicated that methyldinitroimidazole would be useful for insensitive explosive formulations, while methyltrinitroimidazole was forecasted for use as an ingredient for high explosive formulations.

• Proceedings of the Korean Vacuum Society Conference
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• 2013.08a
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• pp.90.1-90.1
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• 2013

Nature utilizes various of the colorization process. Some species of birds can express their mood of tempers by changing their collagen structures on skin. For example, turkey can change their skin color by expansion of the collagen structures, which are associated with the distinct color changes. Here, we developed bioinspired virus-based colorimetric sensors which can be genetically tuned for target molecule. Using M 13 bacteriophage, we fabricated responsive self-assembled color matrices composed of quasi-ordered fiber bundle structures. These virus matrices can exhibit color change by stimuli through fiber bundle structure modulation. Upon exposure of volatile organic compounds, the resulting multi-colored matrices exhibited distinct color changes with different ratios that can be recognized by the naked eyes. Using the directed evolutionary approaches, we genetically engineered the virus matrix to incorporate binding motif for explosive detection (i.e., trinitrotoluene (TNT)). Through utilizing a common handheld device (i.e., iPhone), we could distinguish TNT molecules down to 20 ppb in a selective manner. Our novel biomimetic virus colorimetric sensor can overcome current limitation for low response selectivity.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1913-1918
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• 2012

The nitramine explosives with $-NH_2$ and -F groups were optimized to obtain their molecular geometries and electronic structures at DFT-B3LYP/6-31+G(d) level. The theoretical molecular density (${\rho}$), heat of formation (HOF), detonation velocity ($D$) and detonation pressure ($P$), estimated using Kamlet-Jacobs equations, showed that the detonation properties of these compounds were excellent. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were respectively related with the temperature. The simulation results reveal that 1,3,5,7-tetranitro-1,3,5,7-tetrazocan-2-amine (molecule B1) performs similarly to the famous explosive HMX, and 2-fluoro-1,3,5-trinitro-1,3,5-triazinane (molecule C1) and 2-fluoro-1,3,5,7-tetranitro-1,3,5,7-tetrazocane (molecule D1) outperform HMX. According to the quantitative standard of energetics and stability as an HEDC (high energy density compound), molecules C1 and D1 essentially satisfy this requirement. These results provide basic information for molecular design of novel high energetic density compounds.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.355-355
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• 2016

There has been an explosive development of nanocrystal (NC) synthesis and application due to their composition-dependent specific properties. Despite the composition, shape, and size of NCs foremost determine their physicochemical properties, the surface state and molecule conjugation also drastically change their characteristics. To make practical use of NCs, it is a prerequisite to understand the NC surface state and the degree to which they have been modified because the reaction occurs on the interface between the NCs and the surrounding medium. We report in here an analysis method to identify conjugated ligands and their binding states on semiconductor nanocrystals based on their molecular information. Surface science techniques, such as time-of-flight secondary-ion mass spectrometry (ToF-SIMS) and FT-IR spectroscopy, are adopted based on the micro-aggregated sampling method. Typical trioctylphosphine oxide-based synthesis methods of CdSe/ZnS quantum dots (QDs) have been criticized because of the peculiar effects of impurities on the synthesis processes. Since the ToF-SIMS technique provides molecular composition evidence on the existence of certain ligands, we were able to clearly identify the n-octylphosphonic acid (OPA) as a surface ligand on CdSe/ZnS QDs. Furthermore, the complementary use of the ToF-SIMS technique with the FT-IR technique could reveals the OPA ligands' binding state as bidentate complexes.

• Proceedings of the Korean Society of Applied Pharmacology
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• 2002.07a
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• pp.89-96
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• 2002

The importance of apoptosis in normal development and pathogenesis has been well recognized, and explosive progress towards dissecting its commitment step has been made during the past decade. Mitochondria, Apaf-1, caspase, and bcl-2 family members play central roles in the commitment step. However, it is still unclear how upstream cell survival pathways regulate apoptosis. It is also unknown whether the bcl-2 family members have any effect on the upstream survival pathways. We have demonstrated that the anti-apoptotic gene product bcl-2 greatly induces expression of the tissue inhibitor of metalloproteinase-1 (TIMP-1) in human breast epithelial cells. Surprisingly, we found that TIMP-1, like bcl-2, is a potent inhibitor of apoptosis induced by a variety of stimuli. Functional studies indicate that TIMP-1 inhibits a classical apoptotic pathway mediated by caspases, and that focal adhesion kinase (FAK)/Pl 3-kinase and mitogen activated protein kinase (MAPK) are critical for TIMP- 1 -mediated cell survival. We also showed specific association of TIMP-1 with the cell surface. Consistently, a 150-H)a surface protein was identified in MCF10A cells that specifically binds TIMP-1. Taken together, we hypothesize that TIMP-I binding on the cell surface induces a cell survival pathway that regulates the common apoptosis commitment step. The results of these studies will address a new paradigm in the regulation of apoptosis by an extracellular molecule TIMP-1, and also greatly enhance our understanding of TIMP-1's pleiotropic activity in many physiological and pathological processes. This information may also be useful in designing more rational therapeutic interventions aimed at modulating the anti-apoptotic activity of TIMP-1 .