• Bulletin of the Korean Chemical Society
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• 제29권8호
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• pp.1499-1504
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• 2008

Pyrazine derivatives bind to b-RAF receptor which is important in cancer therapy. The ligand-receptor interactions have been studied by comparative molecular field analysis (CoMFA) and molecular docking methods. Applying conventional ligand-based alignment schemes for the whole set was not successful. However, QM and DFT results suggested that some ligands have electrostatic interaction while others have steric interactions. On the basis of these results, we divided the dataset into two subsets. Electrostatic effect was found to be important in one set while steric effect for the other. Best docking modes were obtained for each subset based on the available crystal structure. These receptor-guided CoMFA models propose an interesting possibility which is difficult to obtain otherwise. i.e., in one binding mode the electrostatic interaction plays a key role for one subset ($q^2$ = 0.46, $r^2$ = 0.98), while in another binding mode steric effect is important with another subset ($q^2$ = 0.43, $r^2$ = 0.74).

• 한국환경과학회지
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• 제23권5호
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• pp.801-806
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• 2014

Long-term change in sea level along the eastern coast of Korea was illustrated using four tide-gauge station (Pohang, Mukho, Sokcho, Ulleung) data, water temperature and salinity. Seasonal variation in the sea level change was dominant. The sea level change by steric height derived from water temperature and salinity was relatively lower than that measured from the tide-gauge stations. Sea level rising rate per year by steric height increased with latitude. The effect of salinity(water temperature) on the sea level change is greater in winter(in summer).

• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3811-3816
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• 2013

Nucleophilic substitution reactions of ethyl methyl (2), ethyl propyl (4) and diisopropyl (7) chlorothiophosphates with substituted anilines and deuterated anilines are investigated kinetically in acetonitrile at $55.0^{\circ}C$. A concerted mechanism is proposed based on the selectivity parameters. The deuterium kinetic isotope effects (DKIEs; $k_H/k_D$) are secondary inverse ($k_H/k_D=0.66-0.99$) with 2, primary normal and secondary inverse ($k_H/k_D=0.78-1.19$) with 4, and primary normal ($k_H/k_D=1.06-1.21$) with 7. The primary normal and secondary inverse DKIEs are rationalized by frontside attack involving hydrogen bonded, four-center-type transition state, and backside attack involving in-line-type transition state, respectively. The anilinolyses of ten chlorothiophosphates are examined based on the reactivity, steric effect of the two ligands, thio effect, reaction mechanism, DKIE and activation parameter.

• 한국전산유체공학회지
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• 제15권4호
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• pp.40-45
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• 2010

The flow rate is higher in ACEO micro-pumps with step electrodes than in micro-pumps with planar asymmetric electrodes. In the present study, numerical simulations were made of a ACEO micro-pump with step electrodes to investigate the effects of electrode design parameters on the pumping flow rate. The electrical charge at the electrodes, the fluid flow, and potential were solved, taking into account the finite size of ions, that is, the steric effect. This effect is recognized to be capable of quantifying the electrical charge more accurately in the electrical double layer subject to high voltages. Geometrical parameters such as heights, widths, and gaps of three-dimensional electrodes were optimized to enhance the pumping flow rate. Moreover, the effect of amplitude and frequency of AC was studied.

• Bulletin of the Korean Chemical Society
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• 제15권12호
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• pp.1070-1079
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• 1994

Quantitative Structure-Activity Relationship (QSAR) studies are performed for the sets of 40 quinolones and 47 naphthyridines. Net charge, van der Waals volume, polarizability, and dipole moment are empolyed as theoretical descriptors(independent variables) to find the relationship between activity and physicochemical properties such as electrostatic effect, steric effect, and transferability. The results are analyzed by the regression and the factor analysis. It is found that for Gram-negative bacteria, the QSAR of quinolone and naphthyridine are substantially different: to describe the activity, the electrostatic effect is the most important for quinolone, and the steric effect and the transferability for naphthyridine.

• Bulletin of the Korean Chemical Society
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• 제10권1호
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• pp.60-66
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• 1989

Semiempirical computations using the AM1 and MNDO methods were carried out in order to elucidate allowed mechanisms for 1,3-group(X) rearrangement processes with X = $BH_2$, $CH_3$, CN, F, $NH_2$, OH, Cl and SH. The reactivity of the group migration was largely controlled by the steric effect in the 4-membered ring transition state, an antarafacial process having a greater energy barrier due to a greater steric repulsion. For the groups with lone pair electrons, the participation of the lone pair orbital is found to ease the steric effect by enabling the FMO interation with highly polarizable, high lying, lone pair electrons at relatively distant range; the involvement of lone pairs in the transition state causes an alteration of the symmetry selection rule to that of a 6-electron system with an allowed 1,3-suprafacial migration in contrast to an allowed 1,3-antarafacial migration for a 4-electron system. Various stereoelectronic aspects were analysed in some detail.

• Bulletin of the Korean Chemical Society
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• 제31권5호
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• pp.1403-1406
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• 2010

• Bulletin of the Korean Chemical Society
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• 제29권10호
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• pp.2065-2068
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• 2008

• Bulletin of the Korean Chemical Society
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• 제11권1호
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• pp.79-79
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• 1990

• 대한화학회지
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• 제46권3호
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• pp.229-232
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• 2002

폴리아닐린에 전자주게기(-CH3)를 치환하여 전자효과(electronic effect) 와 입체장애효과(steric effect)를 확인하였다.1 폴리아닐린 유도체 폴리톨루이딘(POT)의 산화상태를 변화시키면서 ITO/POT/Al 구조의 유기발광소자를 제작하여 PL, I- V 특성 및 전기발광 특성을 확인하였다. 발광소자의 구동전압은 9∼14 V 이었다.