• Korea-Australia Rheology Journal
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• 제12권1호
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• pp.39-53
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• 2000

Using a variety of examples from the recent literature on extensional flow of polymer solutions, this paper shows that simple constitutive equations are unable to capture the diversity of chain conformations in such flows. Such diversity is a feature of extensional flows and arises because deformation leads to significant chain extension. Substantial local extension appears even at low strains and the behaviour of these stretched out portions influences the dynamics of the chain and makes a dominant contribution to the stress. Both the distribution function and the chain conformation appear to follow different paths during stretching and relaxation. As a result the second moment of the distribution function does not contain enough information to correctly predict the dynamics. Resolution of this deficiency in simple constitutive models is one of the challenges for rheology.

• 멤브레인
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• 제4권2호
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• pp.96-105
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• 1994

이 논문은 거대전하고분자의 막전달 현상을 위한 이론적 모델을 연구하는데 있다. 전기적 힘에 의한 전하고분자 물질의 형상은 빠르게 곧게 뻗으면서 진행되며, 곧게 뻗는 시간과 길이는 막 전달의 동적현상을 이해하는데 도움을 주고 있다. 빠르게 곧게 뻗을 때, 전하고분자의 두 끝이 전기힘 방향으로 동시에 끌리는 현상이 일어난다. 이같은 형식의 이해는 거대전하고분자의 막분리를 이해하는데 도움을 주고 있다.

• Bulletin of the Korean Chemical Society
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• 제1권2호
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• pp.57-62
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• 1980

Semi-empirical MO calculations were performed to investigate stereochemical properties of sulfamoyl chlorides; $R_2NSO_2Cl$ Where R = H or $CH_3$. It was found that for all the molecules considered the most preferred conformation was the form in which $n_N-{\sigma}^*_{SIC}$ conjugative interaction is a maximum and the least favored conformation was the form in which steric repulsion is large due to eclipsing of Cl and R. In case of the molecule with no symmetry i.e., $CH_2NHSO_2Cl$, the stability was also dependent upon nonbonded interactions between the eclipsing groups.

• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.117-121
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• 1988

The molecular interaction and geometrical optimization of Cr$(CO)_5\;and\;Ni(CO)_3$ units have been studied for phosphinidene complex by means of extended Huckel calculations. The results were compared with those of ab initio calculations and found to be in qualitative agreement. Geometrical optimization of HPCr$(CO)_5\;(1)\;and\;HPNi(CO)_3$ (2) gave the values R = 2.36 ${\AA}$, ${\theta}$ = $111.5^{\circ}$, and ${\phi}$ = $45^{\circ}$for 1, and R = 2.37 ${\AA}$, ${\theta}$= $120^{\circ}$, and ${\phi}$ = $58^{\circ}$for 2. It is found that the low rotational barriers for 1(0.46 kcal $mol^{-1}$) and 2(0.12 kcal $mol^{-1}$) would be accompanied by the free rotation, in spite of the fact that both 1 and 2 adopt staggered conformations.

• Bulletin of the Korean Chemical Society
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• 제18권2호
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• pp.143-149
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• 1997

We have investigated a relationship between conformational preferences of various substituents in monosubstituted cyclohexanes and pertinent torsional parameter values in molecular mechanics calculations. We have manipulated torsional parameters to supply a certain energy difference between gauche and anti conformers, and applied those parameters to monosubstituted cyclohexanes. After investigating 6 different substituents, namely Me, SiH3, F, Cl, Br, and I, MM3 calculations show that (1) the MM3 calculated A values with the current torsional parameters reproduce the available experimental values well, (2) the conformational energy difference between axial and equatorial conformations (the A value) correlates perfectly with the gauche/anti energy differences of the corresponding butane-like fragment (correlation coefficient=l.000), and (3) the A values are essentially twice as the gauche/anti energy differences (slopes=1.86-2.00). On the basis of our analysis, the A values as well as the gauche/anti energy differences are easily calibrated by an adjustment of the relevant torsional parameter. Thus, our technique for tuning the torsional parameters may be of great use in updating molecular mechanics results about conformational preferences whenever a further refinement is necessary.

• Bulletin of the Korean Chemical Society
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• 제21권4호
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• pp.412-418
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• 2000

Association of cytochrome c with anionic membranes involved both electrostatic and hydrophobic interactions and their relative contributions depended on the physical state of the membrane and the redox state of cyto-chromec.Hydrophobic interaction was favored by the membranes in gel phase, by the membranes with a large curvature, and by the membranes with a high surface charge density. Ferrocytochrome c was less dissociable by NaCl than ferricytochrome c suggesting that a lower protein stability is beneficial for hydrophobic interac-tion.Hydrophobic interaction induced larger structural perturbations on cytochrome c as monitored by the loss of the Fe-Met bond and by the increase in the distance between heme and Trp-59. When bound to anionic mem-branes,spin-labeled cytochrome c showed an electron paramagnetic resonance spectrum with two or more components, providing a direct evidence for multiple conformations of bound cytochrome c.

• Bulletin of the Korean Chemical Society
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• 제16권12호
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• pp.1153-1162
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• 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
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• 제22권11호
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• pp.1248-1254
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• 2001

The conformations and energies of p-tert-butylcalix[4]crown-6-ether (1) and its alkyl ammonium complexes have been calculated by ab initio HF/6-31G quantum mechanics method. The cone conformation was found to be most stable for free host 1. We hav e determined the binding site of these host-guest complexes focusing on the crown-6-ether or p-tert-butylcalix[4]arene pocket of the cone conformation of host molecule 1. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety of cone conformation. The complexation energy calculations revealed that the ammonium cation without alkyl group showed the highest complexation efficiency when combined with host 1, that is in satisfactory agreement with the experimental results.

• International Journal of Industrial Entomology and Biomaterials
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• 제38권2호
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• pp.51-55
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• 2019

The structure and properties of silk polymers (fibroin and sericin) can be satisfactorily controlled by choosing a suitable silkworm variety and, hence, this parameter (i.e., silkworm variety) has attracted increasing attention. A previous study reported that the crystallinity of white colored silkworm cocoons depends on the silkworm variety. In the present study, sixteen yellow colored silkworm variety cocoons were produced and their molecular conformation and crystallinity were investigated. The conformation of the silkworm cocoons varied with the silkworm variety. Most cocoons exhibited ${\beta}$-sheet conformation, although random coil and ${\beta}$-sheet conformations co-existed in some cocoons (e.g., 21 and D90). The crystallinity of the silkworm cocoons varied with the silkworm variety and the measurement position of the cocoon (i.e., outer surface or inner surface). However, the difference in the crystallinity indices of the outer and inner surfaces comprising the cocoons varied with the silkworm variety, but was <2% for all cocoons, except for MAL.

• Bulletin of the Korean Chemical Society
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• 제10권3호
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• pp.247-250
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• 1989

The molecular structure of cyclobutylmethyl ketone (c-$C_4H_7COCH_3$) has been investigated by molecular mechanics II (MM2). For the monosubstituted cyclobutane there are two possible ring conformations, the equatorial and axial form, but for the cyclobutylmethyl ketone the equatorial form is predominant conformation. For the $COCH_3$ moiety there are two stable orientations which are the equatorial-gauche and the equatorial-trans form. The equatorial-gauche form where the C = O bond is nearly eclipsing (torsional angle ${\angle}C4-C3-C2-O10=14.5^{\circ}$) one of the ${\alpha}$C-C bonds of the four-membered ring was preferred conformer with steric energy of 13.37 kcal/mol. The equatorial-trans form where the C = O bond is nearly eclipsing (${\angle}C4-C3-C2-O10=145.0^{\circ}$) the ${\alpha}$ C-H bond of the four-membered ring was less stable conformer with steric energy of 15.40 kcal/mol.