• Bulletin of the Korean Chemical Society
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• v.25 no.4
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• pp.553-556
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• 2004

In this study we have performed ab initio computer simulations to investigate the conformational characteristics of the tetraethyl (1) and triethyl ester (2) of p-tert-butylcalix[4]arene. The structures of different conformational isomers for each compound have been optimized using ab initio RHF/6-31G methods. After optimization, B3LYP/6-31+G(d,p) single point calculations of the final structures are done to include the effect of electron correlation and the basis set with diffuse function and polarization function. Relative stability of tetraethyl ester (1) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > partial cone > 1,3- alternate > 1,2-alternate isomer. Relative stability of triethyl ester (2) of p-tert-butylcalix[4]arene is in following order: cone (most stable) > 2-partial cone > 1-partial cone > 3-partial cone ~ 1,3-alternate ~ 1,2- alternate isomer.

• Journal of the Korean Chemical Society
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• v.16 no.6
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• pp.329-333
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• 1972

Chloramphenicol molecule has an asymmetric carbon, so it has conformational isomer, namely, threo and erythro form. These two forms have great difference in biological activity, that is, only threo (-) form has biological activity. Semiempirical quantum mechanical treatments are applied to these molecules to explain the difference, using the extended Huckel theory. The theoretical predictions for the preferred conformation are in good agreement with the experimental results.

• Journal of the Korean Chemical Society
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• v.19 no.1
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• pp.21-33
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• 1975

cis-and trans-2-butenedialdioximes are synthesized via 2-butenedials, very unstable precursors, and the conformation of the cis-isomer of those compounds is determined by the NMR spectra of 1,4-dideutero-and 1-deutero-cis-2-butenedialdioximes; it is certain that the conformation has an unsymmetrical structure as shown below.

• Journal of the Korean Chemical Society
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• v.35 no.5
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• pp.500-505
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• 1991

The stereoselectivity on the electron-transfer reaction between optical active ${\bigwedge}$-[CO(EDDS)]- and conformationally restricted complex $[Co({\pm}chxn)_3]^{2+}$ has been examined in aqueous solution. The products are four conformational isomers $(lel_3,\;lel_2ob,\;lelob_2,\;and\;ob_3)$ of ${\bigwedge}$-[Co(chxn)$_3]^{3+}$ with optical purities of 22% e.e, 25% e.e, 11% e.e, and 10% e.e, respectively. The reaction between ${\bigwedge}$-[CO(EDDS)]- and $[Co({\pm}chxn)_3]^{2+}$ in DMSO produced lel3-${\Delta}$ and lel2ob-${\Delta}$-[Co(chxn)$_3]^{3+}$ whose optical purities are 100% e.e, and 75% e.e, respectively.

• Bulletin of the Korean Chemical Society
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• v.29 no.9
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• pp.1755-1760
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• 2008

Energy minimization and conformational studies of molecular ions generated by ESI (electrospray ionization) tandem mass spectrometry (MS/MS) can be used for the discrimination of stereoisomeric permethylated and sodium cationized trisaccharides. Sets of fucose-containing trisaccharides having different internal and terminal linkages have been synthesized to analyze the reducing terminal linkage positions using BT and IT fusion approaches. A detailed investigation has been undertaken on the conformational behaviors of four trisaccharide fragments from human milk and blood group determinants of Type 1 and Type 2, namely Fuc($\alpha$1- 3)Gal($\beta$1-3)GalNAc and Fuc($\alpha$1-3)Gal($\beta$1-X)GlcNAc where X = 3, 4 and 6 using molecular modeling methods. Three dimensional rigid and adiabatic phi-psi-energy maps (Surfer program) describing the energy as a function of rotation around corresponding glycosidic linkages were calculated by SYBYL molecular modeling and MM4 force field programs conjunction with cleavage energies of ESI MS/MS for the side group orientations. This approach predicted conformational behaviors exhibited by isomer saccharides for future applications on biologically active glycoconjugates and to exploit a faster method of synthesizing a series of structural isomeric oligosaccharides.

• Bulletin of the Korean Chemical Society
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• v.23 no.4
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• pp.555-562
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• 2002

Isomers based on the RS and EZ geometrical isomerism of the neutral, deprotonated species of HMPAO and their complexes with zinc(Ⅱ) ion have been investigated by semiempirical AM1 optimization method. The Hartree-Fock energies on AM1 geometries o f HMPAO species were calculated with HF/6-31G* methods. Twenty-two isomers of the neutral and twenty isomers of the deprotonated species of HMPAO have been found. The presence of four EE-series isomers of both zinc(Ⅱ) complexes with the neutral and deprotonated HMPAO have been expected and the SREE typical isomer of both types of complexes is the most stable isomer. Energies of complexation of zinc(Ⅱ)/HMPAO isomers with AM1 geometries were calculated by HF/ 6-31G*method. Due to the complexations with zinc(Ⅱ), the structural reorganizations of some isomers of the neutral HMPAO have been occurred. The optimized geometrical parameters of the related conformations have been discussed in terms of their stabilities and existences.

• BMB Reports
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• v.33 no.3
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• pp.268-275
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• 2000

In contrast to the pyrimidine (6-4)pyrimidone photoproduct [(6-4) adduct], its Dewar valence isomer (Dewar product) is low mutagenic and produces a broad range of mutations with a 42 % replicating error frequency. In order to determine the origin of the mutagenic property of the Dewar product, we used experimental NMR restraints and molecular dynamics to determine the solution structure of a Dewar·lesion DNA decamer duplex, which contains a mismatched base pair between the 3'-T residue and an opposed G residue. The 3'-T of the Dewar lesion forms stable hydrogen bonds with the opposite G residue. The helical bending and unwinding angles of the DW/GA duplex, however, are much higher than those of the DW/AA duplex. The stable hydrogen bonding of the G 15 residue does not increase the thermal stability of the overall helix. It also does not restore the distorted backbone conformation of the DNA helix that is caused by the forming of a Dewar lesion. These structural features implicate that no thermal stability, or conformational benefits of G over A opposite the 3'-T of the Dewar lesion, facilitate the preferential incorporation of an A. This is in accordance with the A rule during translesion replication and leads to the low frequent $3'-T{\rightarrow}C$ mutation at this site.

• Korean Journal of Crystallography
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• v.11 no.1
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• pp.1-5
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• 2000

An another symmetric cone conformational isomer of p-tert-butylcalix[4]arene hexanoate(C/sub 68/H/sub 96/O/sub 8/) was prepared and was determined by X-ray diffraction method. The crystals are orthorhombic, Pbca, a=20.625(3) Å, b=21.291(3)Å, c=30.22(4)Å, V=13271(2)ų and Z=8. The intensity data were collected on an Enraf-Noninus CAD-4 diffractometer with a graphite monochromated Mo-Kα radiation. The structure was solved by direct method and refined by least-squares calculations to a final R value of 0.138 for 2394 observed reflections. The molecular conformation is distorted symmetric cone with the flattening B and D phenyl rings.

• Journal of the Korean Wood Science and Technology
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• v.24 no.2
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• pp.81-93
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• 1996

To elucidate the structure of procyanidin in Korean red pine (Pinus densiflora S. et Z.), bark, the extractives were extracted with acetone-water mixture(7:3, v/v) from inner bark of Korean red pine. The extracts separated three fractions which were extracted by liquid-liquid extraction. The extracting solvents were chloroform and ethyl acetate and water. The part of ethylacetate soluble was chromatographed by liquid chromatography. The ethylacetate soluble portion yielded four natural procyanidin dimers, two known epicatechin-($4{\beta}{\rightarrow}6$)-catechin, catechin-($4{\alpha}{\rightarrow}8$)-catechin and two unknown catechin-($4{\beta}{\rightarrow}6$)-catechin and conformational isomer of epicatechin-($4{\alpha}{\rightarrow}6$)-catechin. The additional catechins was also isolated. The structures of these procyanidins were elucidated by their $^{13}C$-NMR spectra.

• Bulletin of the Korean Chemical Society
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• v.33 no.1
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• pp.261-269
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• 2012

The cyclic dimers of enkephalin were isolated as minor components during the solution synthesis of the corresponding cyclic monomers. The ratio of cyclic dimer to monomer was approximately 1:4 from the percent of yields. In the receptor binding assay of two cyclic dimmers, ($Tyr_2-C[D-Glu-Phe-gPhe]_2$ 6, $Tyr_2-C[D-Asp-Phe-gPhe-rLeu]_2$ 8), both analogs exhibited the high preference for ${\delta}$ receptor compared to monocyclic counterparts. In the nociceptive activity, both showed about 5 times less potent than the cyclic monomers. The repeated synthesis of 14-membered cyclic analog, Tyr-C[D-Glu-Phe-gPhe-D-rLeu] 14, which was known as having three distinct cis-trans isomers, gave rise to apparently different conformational analog arousing only trans isomer. In the receptor binding assay, it showed tremendously high selectivity toward ${\mu}$ receptor $({\delta}/{\mu}=160)$.