• EDISON SW 활용 경진대회 논문집
• /
• 제5회(2016년)
• /
• pp.163-166
• /
• 2016

Hydrophobicity is the key concept to understand the water plays in protein folding, protein aggregation, and protein-protein interaction. Traditionally, the hydrophobicity of protein is defined based on the scales of the hydrophobicity of residue, assuming that the hydrophobicity of free amino acids is maintained. Here, we explore how the hydrophobicity of constituting amino acids in protein rely on the protein context, in particular, on the total charge and secondary structures of a protein. To this end, we calculate and investigate the hydration free energy of three short proteins based on the integral-equation theory of liquids. We find that the hydration free energy of charged amino acids is significantly affected by the protein total charge and exhibits contrasting behavior depending on the protein total charge being positive or negative. We also observe that amino acids in the ${\beta}-sheets$ display more enhanced the hydrophobicity than amino acids in the loop, whereas those in the ${\alpha}-helix$ do not clearly show such a tendency. And the salt-bridge forming amino acids also exhibit increase of the hydrophobicity than that with no salt bridge. Our results provide novel insights into the hydrophobicity of amino acids, and will be valuable for rationalizing and predicting the strength of water-mediated interaction involved in the biological activity of proteins.

• Korea-Australia Rheology Journal
• /
• 제15권2호
• /
• pp.83-90
• /
• 2003

In cases of the microfluidic channel, the electrokinetic influence on the transport behavior can be found. The externally applied body force originated from the electrostatic interaction between the nonlinear Poisson-Boltzmann field and the flow-induced electrical field is applied in the equation of motion. The electrostatic potential profile is computed a priori by applying the finite difference scheme, and an analytical solution to the Navier-Stokes equation of motion for slit-like microchannel is obtained via the Green's function. An explicit analytical expression for the induced electrokinetic potential is derived as functions of relevant physicochemical parameters. The effects of the electric double layer, the zeta potential of the solid surface, and the charge condition of the channel wall on the velocity profile as well as the electroviscous behavior are examined. With increases in either electric double layer or zeta potential, the average fluid velocity in the channel of same charge is entirely reduced, whereas the electroviscous effect becomes stronger. We observed an opposite behavior in the channel of opposite charge, where the attractive electrostatic interactions are presented.

• 한국자기공명학회논문지
• /
• 제7권1호
• /
• pp.16-24
• /
• 2003

Nuclei with the spin quantum number not smaller than unity have not only the nuclear magnetic moment but also the electric quadrupole moment. The quadrupole moment couples with the electric field gradient (EFG) to produce the nuclear quadrupole interaction. It is well known that two independent parameters, i.e. the quadrupole coupling constant (QCC) and the asymmetry parameter ($\eta$) together with the principal axis directions can fully describe the interaction and are very sensitive to the local symmetry and structure of the solid. In order to obtain quantitative estimates of the EFG tensor for various simple ionic configurations surrounding the nucleus under consideration, we employ the simple point charge approximation and apply the calculated results to some real crystals. General agreement is rather satisfactory.

• 한국병원경영학회지
• /
• 제20권1호
• /
• pp.53-64
• /
• 2015

Our objective was to evaluate differences in linear regression versus multilevel(cross-level interaction model) modeling for affecting factors lumbar discectomy. The data were used in 2011 patients with HIRA sample data. Total number of analysis is 3,641 patients and 248 hospitals. The results of research model showed that the type and location of the hospital-level factors were significant. However, all factors of patient-level were similar in the two models. Therefore, it requires the selection of an appropriate model for a more accurate analysis of the influencing factors in the daily medical charge.

• Bulletin of the Korean Chemical Society
• /
• 제21권5호
• /
• pp.477-482
• /
• 2000

Phenyl group migration within protonated 1,2-diphenyl hydrazines has been studied theoretically using the semi-empirical AM1 method. This reaction proceeds through a 3-membered cyclic transition state and requires high activation energy. In the reactant, there was no resonance stabilization for the moving Z-ring, however, hammett $p_Z^+$ values are large due to the direct involvement of the Z-ring inthe reaction, and the development of a negative charge on the reaction center gives them a posifive value. In the case of the non-moving ring, $p_Y^+$ values are small and negative owing to the smaller positive charge increase in the reaction center. The cross-interaction constant, $p_YZ^+$, was obtained from the activation enthalpies, using the multipe linear regression methdo, and the interaction between two substituents, Y and Z, is examined.

• 한국표면공학회지
• /
• 제53권6호
• /
• pp.322-329
• /
• 2020

The utilization of aluminum scrap is a subject of great importance in terms of reducing energy consumption and environmental protection. However, aluminum scrap contains impurities, which can degrade the properties of aluminum alloy, especially corrosion resistance. This study examines the effect of scrap charge rate of aluminum alloys about microstructures and corrosion characteristics. According to the metallographic examinations, Mg2Si tended to become coarser and its uniformity was decreased by increasing aluminum scrap charge rate. The immersion test exhibited corrosion progressed through the eutectic areas due to micro-galvanic interactions. Electrochemical measurements revealed that excess aluminum scrap could reduce the intergranular corrosion resistance of aluminum alloys. Results showed that the scrap charge rate is important factor in the design of corrosion resistance of aluminum die casting alloys.

• Bulletin of the Korean Chemical Society
• /
• 제33권12호
• /
• pp.3998-4002
• /
• 2012

With continuing progress of nanotechnologies and various applications of nanoparticles, one needs to develop a quick and fairly standard assessment tool to evaluate cytotoxicity of nanoparticles. However, much cytotoxicity studies on the interpretation of the interaction between nanoparticles and cells are non-mechanistic and time-consuming. Here, we propose a simple screening method for the analysis of the interaction between several AgNPs (5.3 to 64 nm) and fluorescence-dye containing vesicles ($12{\mu}m$) acting as a biomimetic cell-membrane. Fluorescence-dye containing vesicle was prepared using a fluorescence probe (1,6-diphenyl-1,3,5-hexatryene), which was intercalated into the lipid bilayer due to their hydrophobicity. Zeta potential of all materials except for bare-AgNPs (+32.8 mV) was negative (-26 to -54 mV). The morphological change (i.e., rupture and fusion of vesicle, and release of dye) after mixing of the vesicle and AgNPs was observed by fluorescence microscopy, and fluorescence image were different with coating materials and surface charge of x-AgNPs. In the results, we found that the surface charge of nanoparticles is the key factor for vesicle rupture and fusion. This proposed method might be useful for analyzing the cytotoxicity of nanoparticles with cell-membranes instead of in vitro or in vivo cytotoxicity tests.

• Bulletin of the Korean Chemical Society
• /
• 제9권3호
• /
• pp.153-156
• /
• 1988

Ab initio calculations are performed for $ArCO_2^+$ and $ArCO_2$. Between the two configurations of $ArCO_2^+$ the orbital interactions and the higher order correlation calculations favor the T-shape, and their interaction energies are calculated to be approximately half the experimental values using 6-31G$^{\ast}$ basis set. In $ArCO_2$, the calculations qualitatively favor the T-structure, which is compatible with the experiment. However, the true interaction energy is obscured since it is within the BSSE limit at this basis set size and the correlation level. Addition of sp type diffuse functions increase the interaction energies by a considerable amount, but the BSSE estimated by CP method are responsible for the significant portion of the difference. The possible equilibrium structure of the $Ar^+-CO_2$ complex, where the charge is localized on Ar, is suggested as having a linear structure. The potential energy surface and the amount of charge transfer are shown to be sensitive to the type and balancing of basis set.

• Childhood Kidney Diseases
• /
• 제19권2호
• /
• pp.65-70
• /
• 2015

It is well known that proteins present in the primary urine are reabsorbed in the renal proximal tubules, and that this reabsorption is mediated via the megalin-cubilin complex and the neonatal $Fc{\gamma}$ receptor. However, the reabsorption is also thought to be influenced by an electrostatic interaction between protein molecules and the microvilli of the renal proximal tubules. By analyzing the charge diversity of urinary IgG, we showed that this reabsorption process occurs in a cationic charge-preferential manner. The charge-selective molecular sieving function of the glomerular capillary walls has long been a target of research since Brenner et al. demonstrated the existence of this function by a differential clearance study by using the anionic dextran sulfate polymer. However, conclusive evidence was not obtained when the study was performed using differential clearance of serum proteins. We noted that immunoglobulin (Ig) A and IgG have similar molecular sizes but distinct molecular isoelectric points. Therefore, we studied the differential clearance of these serum proteins (clearance IgA/clearance IgG) in podocyte diseases and glomerulonephritis. In addition, we studied this differential clearance in patients with Dent disease rather than in normal subjects because the glomerular sieving function is considered to be normal in subjects with Dent disease. Our results clearly showed that the charge-selective barrier is operational in Dent disease, impaired in podocyte disease, and lacking in glomerulonephritis.

• Rapid Communication in Photoscience
• /
• 제5권1호
• /
• pp.8-10
• /
• 2016

The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.