• Bulletin of the Korean Chemical Society
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• v.28 no.5
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• pp.725-729
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• 2007

We present calculations for the acetonitrile - water clusters to examine the nature of interactions in the mixed clusters. We calculate conformers of various composition, either of σ -type (-OH and -CN binding linearly) or π -type (-OH and -CN interacting perpendicularly) structures for the acetonitrile - water clusters. We predict that the IR frequency of the proton-accepting C≡N stretching mode red-shifts in the σ -type clusters and blueshifts in π -type conformers, whereas the proton-donating ?OH stretching frequency red-shifts in all cases. We find that this intriguing pattern also applies to the acetonitrile - water clusters of various molar ratio.

• YAKHAK HOEJI
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• v.41 no.6
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• pp.765-772
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• 1997

Conformational analyses on thromboxane $A_2$ (Tx$A_2$) and thromboxane $A_2$ receptor antagonists (TxRA) were carried out by molecular mechanics method. Based on the assumption that active conformer is the nonintrahydrogen bonding and more stable former of Tx$A_2$ and TxRA, the molecular structural requirements for potent TxA2 receptor antagonists are like below: 1) The distance is 5.0-5.6${\AA}$ between C atom of carboxyl group and S atom of sulfonyl group or C atom which is bonded to hydroxyl group in the active conformers. 2) The putative active conformers of Tx$A_2$and TxRAs are hairpin-like forms.

• Korean Journal of Pharmacognosy
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• v.9 no.1
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• pp.1-9
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• 1978

The principle of Fourier Transform Nuclear Magnetic Resonance and its usefulness in the fields of pharmacy and biological sciences are described. 1. The $^1H\;and\;^{13}C$ NMR spectra of triostin A and its mixture with purine derivatives were taken. From the analysis of the spectra it has established that triostin A, which exists in two symmetric conformers in chloroform solution, forms complexes only with purine derivatives by the participation of one of the conformers. 2. Also, the $^{13}C$ NMR spectra of "intact" substances in the field of pharmacognosy were taken. From the spectra it was suggested that the method is very useful for natural product research in cooperation with the chemical method.

• Bulletin of the Korean Chemical Society
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• v.15 no.6
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• pp.483-488
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• 1994

Tetra acyl esters of p-tert-butylcalix[4]arene and calix[4]arene, including acetyl, propionyl, butyryl and isobutyryl, are synthesized and their conformations are inferred from $^1H-NMR$ and $^{13}C-NMR$ spectra. The conformer distribution is affected by the presence of t-butyl group, whereas the acylation products of p-t-butylcalix[4]arene are the cone conformers, those of calix[4]arene are mostly partial cone and/or 1,3-alternate conformers. The conformational outcome is also affected by the method of preparation, the NaH-induced reaction is prefered to the acid-induced reaction for cone and partial cone. Interestingly, 1,2-alternate conformer was isolated in 14% yield from the butyrylation of calix[4]arene.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.405-411
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• 2011

The ab initio calculations for fluoromethyl fluoroperoxides have been carried out using MP2/6-311G(d,p) and B3LYP/6-311++G(d,p) method. The structural optimizations were performed for several isomers and conformers of methyl fluoroperoxide, $CH_3OOF$ and the vibrational frequencies were calculated. The most stable conformer of $CH_3OOF$ is skew form and has fairly short O-O bond distance. The trans and cis conformers have 8-12 kcal/mol higher energies than skew form and the other isomers are very unstable. The structures of $CH_2FOOF$, $CHF_2OOF$ and $CF_3OOF$ are also optimized and vibrational frequencies were calculated. These molecules also have skew forms as the lowest energy conformers. The O-O bond distances are longer and C-O bond distances are shorter than $CH_3OOF$, but the structural parameters are almost independent of the number of fluorine atoms in methyl group.

• Journal of the Korean Chemical Society
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• v.49 no.1
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• pp.7-15
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• 2005

• Proceedings of the Korean Society of Potoscience Conference
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• 2006.06a
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• pp.70-70
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• 2006

• Journal of the Korean Chemical Society
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• v.23 no.5
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• pp.271-276
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• 1979

The EHT and CNDO/2 molecular orbital calculations were performed to determine relative stabilities of various conformers of inositol. Our EHT results agree with experimental findings, and correctly predict the destabilizing effect of 1,3-nonbonded interaction of O atoms. In addition, the EHT result show that attractive potential energies between hydroxyl hydrogens and neighboring oxygens are another major factor determining conformational preferences. The inability of CNDO/2 method in predicting correct destabilizing effect of lone pair interaction caused overestimation of stabilization energies for conformers which had 1,3-interactions. The EHT method is superior to the CNDO/2 method for conformational studies of inositols.

• BMB Reports
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• v.40 no.2
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• pp.205-211
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• 2007

The stability curve - a plot of the Gibbs free energy of unfolding versus temperature - is calculated for bovine erythrocyte carbonic anhydrase in 150 mM sodium phosphate (pH = 7.0) from a combination of reversible differential scanning calorimetry measurements and isothermal guanidine hydrochloride titrations. The enzyme possesses two stable folded conformers with the conformational transition occurring at ~30$^{\circ}C$. The methodology yields a stability curve for the complete unfolding of the enzyme below this temperature but only the partial unfolding, to the molten globule state, above it. The transition state thermodynamics for the low- to physiological-temperature conformational change are calculated from slow-scan-rate differential scanning calorimetry measurements where it is found that the free energy barrier for the conversion is 90 kJ/mole and the transition state possesses a substantial unfolding quality. The data therefore suggest that the x-ray structure may differ considerably from the physiological structure and that the two conformers are not readily interconverted.

• YAKHAK HOEJI
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• v.38 no.3
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• pp.230-237
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• 1994

The structure-activity relationships of (E)-chalcone-4-carboxylic acids, flavone-4'-carboxylic acids, two types of aromatic amides, terephthalic monoanilides, and (arylcarboxamido)benzoic acids, which were made by Shudo group, are discussed by conformation analysis(AM1) of retinoic acid and those compounds. Conformer of each compound is superimposed on the conformationally restricted compound, 4-(6,7,8,9-tetrahydro-6,6,9,9-tetramethyl-4H-4-oxonaphto[ 2,3-b]pyran-2-yl) benzoic acid(Fv80), possessing the strongest differentiation-inducing activity on human promyelocytic leukemia cells HL-60. The results indicated that the lengths between the carboxylic carbon and the two 6, 9 carbons binding to dimethyl, 1.20 nm and 1.09 nm, as well as the planarity of molecule are very important factors for the activity, especially 1.20 nm. In the case of the recently synthesized azulenic retinoic acids by Sato, et al. in 1993, the distance probably is also important, resulted from superimposing them on a Ch55 conformer and Fv80. The distance 1.0 nm is also important in Ch55. Several conformers of all-trans retinoic acid (RA) are well superimposed on the almost non-flexible Fv80, RA, 9-cis RA, and, specifically s-10,12 cis RA. And a simple hexangular model of RA is suggested to draw RA conformers easily without computer drawing model or molecular model.