• Bulletin of the Korean Chemical Society
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• v.30 no.11
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• pp.2617-2620
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• 2009

Using Coulomb-Yukawa like correlated interaction potentials of integer and noninteger indices the series expansion formulae in terms of multicenter overlap integrals of three complete orthonormal sets of ${\psi}^{\alpha}$‒exponential type orbitals and linear combination coefficients of molecular orbitals are established for the potential of electrostatic field produced by the charges of molecule, where $\alpha$ = 1, 0, ‒1, ‒2,${\cdots}$. The formulae obtained can be useful for the study of interaction between atomic--molecular systems containing any number of closed and open shells when the ${\psi}^{\alpha}$‒exponential type basis functions and Coulomb-Yukawa like correlated interaction potentials are used in the Hartree-Fock-Roothaan and explicitly correlated approximations. The final results are valid for the arbitrary values of parameters of correlated interaction potentials and orbitals. As an example of application, the calculations have been performed for the potential energy of interaction between electron and molecule $H_2O$ using combined Hartree-Fock-Roothaan equations suggested by the author.

• Journal of Microbiology and Biotechnology
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• v.8 no.4
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• pp.416-421
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• 1998

A carboxyl group modifier, l-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC) was used to study the interactions between three components of toluene dioxygenase (TDO) from Pseudomonas putida FI. $Ferredoxin_{TOL}$ activity was increased by the treatment with EDC; however, the activity was rapidly declined in the prolonged incubation. In covalent cross-linking experiments with EDC, $Ferredoxin_{TOL}$ made a one-to-one complex with $Reductase_{TOL}$ or the large subunit of $ISP_{TOL}$. These results provide evidence for the involvement of electrostatic interactions in the TDO electron transfer system.

• Applied Science and Convergence Technology
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• v.25 no.2
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• pp.36-41
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• 2016

Similarity and diversity of various quantum ring structures are investigated by classifying energy dispersions of three different structures: an electrostatic quantum ring, a magnetic quantum ring, and a magnetic-electric quantum ring. The wave functions and the eigenenergies of a single electron in the quantum ring structures are calculated by solving the Schrdinger equation without any electron-electron interaction. Magnetoconductance is studied by calculating a two-terminal conductance while taking into account the backscattering via the resonance through the states of the quantum rings at the center of a quasi-one dimensional conductor. It is found that the energy spectra for the various quantum ring structures are sensitive to additional electrostatic potentials as well as to the effects of a nonuniform magnetic field. There are also characteristics of similarity and diversity in the energy dispersions and in the single-channel magnetoconductance.

• Membrane Journal
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• v.13 no.1
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• pp.29-36
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• 2003

A characterization of the permeation and separation using single salt solution was carried out with charged composite membranes. Various charged composite membranes were fabricated by blending an ionic polymer with a nonionic polymer in different ratios. In this study, sodium alginate, chitosan and poly(vinyl alcohol) were employed as anionic, cationic and nonionic polymers, respectively. The permeation and separation behaviors of the aqueous salt solutions have been investigated through the charged composite membranes with various charge densities. As the content of the ionic polymer increased in the membrane, the hydrophilicity of the membrane increased, and pure water flux and the solution flux increased correspondingly, indicating that the permeation performance through the membrane is determined mainly by its hydrophilicity. Electrostatic interaction between the charged membrane and ionic solute molecules, that is, Donnan exclusion, was observed to be attributed to salt rejection to a greater extent, and molecular sieve mechanism was effective for the separation of salts under a similar electrostatic circumstance of solutes.

• Korean Journal of Fisheries and Aquatic Sciences
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• v.49 no.6
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• pp.815-822
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• 2016

The cationic biopolymer chitosan has several applications in medicine. Chitosan is the deacetylated derivative of chitin, the second most abundant naturally occurring polymer. Recent studies have investigated the relationship between chitosan and antibacterial activity. However, the molecular interactions and mechanisms have not been detailed. This study used molecular dynamics simulations to study interactions between chitosan and anionic bacterial membranes (POPE-POPG) and electrically neutral non-bacterial membranes (POPC). We calculated the free energy using umbrella sampling to compare the interactions between membranes and chitosan in different protonation states. Fully protonated chitosan interacted most strongly with the bacterial membranes, but weakly with non-bacterial membranes. These results suggest that electrostatic interactions are the main mechanism of the antibacterial activity of chitosan, and they provide insights into the design of novel antibacterial and antimicrobial agents.

• Bulletin of the Korean Chemical Society
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• v.19 no.12
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• pp.1347-1350
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• 1998

The equivalent conductances for tetraethylammonium perchlorate (TEAP), tetrabutylammonium perchlorate (TBAP), tetrahexylammonium perchlorate (THAP), and tetradodecylammonium perchlorate (TDDAP) were measured in pyridine (Py) at 25 ℃. The measured data have been analyzed by Onsager conductance theory. From Kohirausch's law of independent migration of ion, the limiting ionic conductances of tetraalkylammonium ions were determined using the limiting ionic conductance of perchlorate cited from reference. Using those and viscosity of pyridine, the Stokes and hydrodynamic radii of tetraethylammonium, tetrabutylammonium, tetrahexylammonium, and tetradodechylammonium ions were calculated. And, the salvation numbers of corresponding ions were also calculated using the hydrodynamic and crystallographic radii and the volume of one pyridine molecule. From those results, the model of salvation for those ions was extracted by comparison with the model for ion salvation. And the electrostatic Gibbs free energy (ΔGel) fitted for our salvation model was calculated. Those of corresponding ions in pyridine at 25 ℃ also increased with increasing radii of tetraalkylammonium ions. This trend of ΔGel was explained by the different ion-solvent interaction between tetraalkylammonium ion and pyridine.

• Journal of the Korean Magnetic Resonance Society
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• v.15 no.1
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• pp.80-89
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• 2011

3D structures of STAM1 UIM-ubiquitin complex were presented to predict and analyze the interaction between UIM and ubiquitin. To generate the protein-peptide complex structure, the RosettaDock method was used with and without NMR restraints. High resolution complex structure was acquired successfully and evaluated electrostatic interaction in the protein-peptide binding with several charged residues at the binding site. From docking results, the Rosettadock method could be useful to acquire essential information of protein-protein or protein-peptide interaction with minimal biological evidences.

• Journal of Applied Biological Chemistry
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• v.57 no.1
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• pp.33-40
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• 2014

Polysaccharides have attracted great attention for their wide range of applications in biological and medical fields. In this paper, the interaction of polysaccharides with human serum albumin (HSA) was systematically investigated by fluorescence (FL) spectroscopy and circular dichroism (CD) spectra under different conditions. The Stern-Volmer quenching constants ($K_a$) at different ionic strength and pH were calculated, and information of the structural features of HSA was discussed. FL and CD results indicate that both hydrophobic and electrostatic interactions play important roles during the binding process. The quenching of the fluorescence resulting the binding of polysaccharides and HSA is static.

• Bulletin of the Korean Chemical Society
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• v.34 no.3
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• pp.743-748
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• 2013

The temperature dependence of the partition coefficients of a neuropeptide, substance P (SP), in isotropic acidic bicelles was investigated by using a pulsed field gradient nuclear magnetic resonance diffusion technique. The addition of negatively charged dimyristoylphosphatidylserine to the neutral bicelle changed the SP partitioning a little, which implies that the hydrophobic interaction between the hydrophobic residues of SP and the acyl chains of lipid molecules is the major interaction while the electrostatic interaction is minor in SP binding in a lipid membrane. From the temperature dependence of the partition coefficients, thermodynamic functions were calculated. The partitioning of SP into the acidic bicelles is enthalpy-driven, as it is for small unilamellar vesicles and dodecylphosphocholine micelles, while peptide partitioning into a large unilamellar vesicle is entropy-driven. This may mean that the size of lipid membranes is a more important factor for peptide binding than the surface curvature and surface charge density.

• Bulletin of the Korean Chemical Society
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• v.21 no.4
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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.