• Bulletin of the Korean Chemical Society
• /
• v.25 no.12
• /
• pp.1874-1876
• /
• 2004

Quantitative structure activity relationship has been probed for spirosuccinimide-fused tetrahydropyrrolo[1,2-a]pyrazine-1,3-dione derivatives acting as aldose reductase inhibitors. While the spirosuccinimide compounds contain a chiral center, the aldose reductase inhibition assay was performed with racemic mixtures in the published work. As the physicochemical descriptors of the QSAR analysis must be evaluated for a definite molecular structure, we devise a new 'racemic' descriptor as the arithmetic mean of the (R)-enantiomer descriptor and the (S)-enantiomer descriptor. The resultant QSAR model derived from the racemic descriptors outperforms the original QSAR models, closely reproducing the observed activity of optically pure enantiomers as well as racemic mixtures.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.4
• /
• pp.846-848
• /
• 2009

Two modifications of the ${\alpha}\;and\;{\beta}$ forms of propyl mercaptan nickel(II) cluster, [$Ni_6(SCH_2CH_2CH_3)_{12}$], have been synthesized and their crystal structures have been determined by single-crystal X-ray diffraction. The alkyl groups are away from $Ni_6$ ring in $\alpha$ form whereas they are near to the Ni atom in $\beta$ form. The distance of Ni-H in $\beta$ form [2.576(5) $\AA$] is much shorter than that in $\alpha$ form [3.101(2) $\AA$]. In the crystal lattice of $\beta$ form, the whole structure forms a flower shape.

• Bulletin of the Korean Chemical Society
• /
• v.30 no.11
• /
• pp.2717-2722
• /
• 2009

The use of the classification and regression tree (CART) methodology was studied in a quantitative structure-activity relationship (QSAR) context on a data set consisting of the binding affinities of 39 imidazobenzodiazepines for the α1 benzodiazepine receptor. The 3-D structures of these compounds were optimized using HyperChem software with semiempirical AM1 optimization method. After optimization a set of 1481 zero-to three-dimentional descriptors was calculated for each molecule in the data set. The response (dependent variable) in the tree model consisted of the binding affinities of drugs. Three descriptors (two topological and one 3D-Morse descriptors) were applied in the final tree structure to describe the binding affinities. The mean relative error percent for the data set is 3.20%, compared with a previous model with mean relative error percent of 6.63%. To evaluate the predictive power of CART cross validation method was also performed.

• Bulletin of the Korean Chemical Society
• /
• v.16 no.12
• /
• pp.1153-1162
• /
• 1995

The conformational details of β-lactose are investigated through molecular dynamics simulations in conjunction with the adiabatic potential energy map. The adiabatic energy map generated in vacuo contains five local minima. The lowest energy structure on the map does not correspond to the structure determined experimentally by NMR and the X-ray crystallography. When aqueous solvent effect is incorporated into the energy map calculation by increasing the dielectric constant, one of the local minima in the vacuum energy map becomes the global minimum in the resultant energy map. The lowest energy structure of the energy map generated in aquo is consistent with the one experimentally determined. Molecular dynamics simulations starting from those fivelocal minima on the vacuum energy map reveal that conformational transitions can take place among various conformations. Molecular dynamics simulations of the lactose and ricin B chain complex system in a stochastic boundary indicate that the most stable conformation in solution phase is bound to the binding site and that there are conformational changes in the exocyclic region of the lactose molecule upon binding.

• Bulletin of the Korean Chemical Society
• /
• v.17 no.2
• /
• pp.201-205
• /
• 1996

The crystal and molecular structure of thiourea dioxide, (NH2)2CSO2, was determined by x-ray single crystal diffraction techniques. Lattice constants are a=10.669(2), b=10.119(2), and c=3.9151(5) Å with the space group Pnma and Z=4. The thiourea portion of the molecule has a planar conformation. When the two oxygen atoms are included, the sulfur atom is at the apex of a trigonal pyramid formed with the two oxygen atoms and the carbon atom as the base. The crystal structure is stabilized by strong intermolecular hydrogen bonds. Ab initio calculations were performed to investigate the bonding features and reactivity of thiourea dioxide. The calculated bond order of S-C is only 0.481. The hydrogen bond energy was computed to be 22.3 kcal/mol for dimer. MEP analysis reveals that the sites on nucleophilic reactions are S and C atoms.

• 제어로봇시스템학회:학술대회논문집
• /
• 1986.10a
• /
• pp.205-208
• /
• 1986

The synthesis of control structure involves the selection of controlled variable (or measured variable), and the structure interconnecting measured and manipulated variables (control loops). This paper deals with the synthesis job by using the structural analysis and block relative gain. This synthesis tool is very useful because they require minimal information, and the results show that this is a systematic and efficient metholodgy.

• Proceedings of the KSME Conference
• /
• 2008.11a
• /
• pp.1767-1772
• /
• 2008

A microcantilever is a well-known MEMS structure for sensing bio-chemical molecules. When bio-chemical molecules are adsorbed on the microcantilever's surface, resonance frequency shift is generated. There are two issues in this phenomena. The first one is which one between mass change and surface stress change effects is more dominant on the resonance frequency shift. The second one is what will be the performance change when the boundary condition is changed from cantilevers to double clamped beams. We have studied the effect of surface stress change and compared it with that of mass change by using FEM analysis. Furthermore, for microstructures having different boundary conditions, we have studied Q-factor, which determines the detection limit of micro/nano mechanical sensors.

• Macromolecular Research
• /
• v.8 no.6
• /
• pp.261-267
• /
• 2000

It is well known that poly(cyclohexylene dimethylene terephthalate) (PCT) is used as the engineering plastics with high melting temperature and fast crystallization rate compared with poly(butylene terephthalate)(PBT). However, poor thermal stability of PCT has limited its practical application due to the drastic decrease of molecular weight during the processing temperature. In order to improve the thermal stability of PCT homopolymer, the copolymer of PCT and PBT was synthesized and the thermal properties of the copolymer have been studied. P(CT/BT) copolymer was obtained by condensation polymerization of DMT, CHDM, and 1,4-butanediol. The chemical structure and composition of the copolymer was investigated by FTIR and NMR analysis. The thermal behavior of copolymer was studied using DSC and it was found that the crystallization-melting behavior of the copolymer was observed for the whole composition range. TGA analysis exhibited that P(CT/BT) copolymer is more stable at the initial stage of thermal decomposition compared with PCT and PBT homopolymers.

• Macromolecular Research
• /
• v.11 no.2
• /
• pp.128-131
• /
• 2003

Triblock copolymers of poly(dimethylsiloxane) (PDMS) middle block and degradable polyester end blocks were synthesized by the ring open polymerization initialed by alcohol groups of PDMS. Surface composition of the triblock copolymers is measured by angle-dependent electron spectroscopy for chemical analysis. The PDMS blocks are segregated in the topmost surface region and constituted up to 90 mol% of the surface, even though the overall bulk PDMS concentrations of the block copolymers is 6% or less. This result suggests that the bulk property of degradable polyesters is essentially unchanged due to the high surface segregation of PDMS.

• Bulletin of the Korean Chemical Society
• /
• v.16 no.3
• /
• pp.261-264
• /
• 1995

A series of samples of the Nd1-x(Ba0.40Mg0.60)1+xFeO4-y (x=0.00, 0.10, 0.20, and 0.30) system has been synthesized at 1450 ℃ under an atmospheric air pressure. The x-ray powder diffraction analysis of the solid solutions assigns the structure of all the compositions to orthorhombic system. Mohr salt analysis shows that τ and y values increase with x value and nonstoichiometric chemical formulas of the system can be formulated from the x, τ, and y values. Oxygen vacancies are distributed along c-axis in the perovskite layer. The magnetic ordering temperature remains unchanged with x value. Electrical conductivity and activation energy depend only on the mixed valence state of Fe ion. Conduction mechanism can be suggested as the hopping of electron between eg orbitals of Fe3+ and Fe4+ ions through Fe3+-O-Fe4+ bonds. Magnetic susceptibility and electrical conductivity are discussed with the nonstoichiometric chemical formulas.