• Molecules and Cells
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• v.46 no.8
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• pp.513-525
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• 2023

Orange carotenoid protein (OCP) of photosynthetic cyanobacteria binds to ketocarotenoids noncovalently and absorbs excess light to protect the host organism from light-induced oxidative damage. Herein, we found that mutating valine 40 in the α3 helix of Gloeocapsa sp. PCC 7513 (GlOCP1) resulted in blue- or red-shifts of 6-20 nm in the absorption maxima of the lit forms. We analyzed the origins of absorption maxima shifts by integrating X-ray crystallography, homology modeling, molecular dynamics simulations, and hybrid quantum mechanics/molecular mechanics calculations. Our analysis suggested that the single residue mutations alter the polar environment surrounding the bound canthaxanthin, thereby modulating the degree of charge transfer in the photoexcited state of the chromophore. Our integrated investigations reveal the mechanism of color adaptation specific to OCPs and suggest a design principle for color-specific photoswitches.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.26 no.2
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• pp.227-237
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• 2002

A numerical technique for simulating the aggregation of charged particles was presented with a Brownian dynamic simulation in the free molecular regime. The Langevin equation was used for tracking each particle making up an aggregate. A periodic boundary condition was used for calculation of the aggregation process in each cell with 500 primary particles of 16 nm in diameter. We considered the thermal force and the electrostatic force for the calculation of the particle motion. The electrostatic force on a particle in the simulation cell was considered as a sum of electrostatic forces from other particles in the original cell and its replicate cells. We assumed that the electric charges accumulated on an aggregate were located on its center of mass, and aggregates were only charged with pre-charged primary particles. The morphological shape of aggregates was described in terms of the fractal dimension. In the simulation, the fractal dimension for the uncharged aggregate was D$\_$f/ = 1.761. The fractal dimension changed slightly for the various amounts of bipolar charge. However, in case of unipolar charge, the fractal dimension decreased from 1.641 to 1.537 with the increase of the average number of charges on the particles from 0.2 to 0.3 in initial states. In the bipolar charge state, the average sizes of aggregates were larger than that of the uncharged state in the early and middle stages of aggregation process, but were almost the same as the case of the uncharged state in the final stage. On the other hand, in the unipolar charge state, the average size of aggregates and the dispersion of particle volume decreased with the increasing of the charge quantities.

• Bulletin of the Korean Chemical Society
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• v.28 no.11
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• pp.2069-2074
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• 2007

The 27Al multiple quantum magic angle spinning (MQMAS) nuclear magnetic resonance (NMR) spectra of mordenite zeolites were simulated using the point charge model (PCM). The spectra simulated by the PCM considering nearest neighbor atoms only (PCM-n) or including atoms up to the 3rd layer (PCM-m) were not different from those generated by the Hartree-Fock (HF) molecular orbital calculation method. In contrast to the HF and density functional theory methods, the PCM method is simple and convenient to use and does not require sophisticated and expensive computer programs along with specialists to run them. Thus, our results indicate that the spectral simulation of the 27Al MQMAS NMR spectra obtained with the PCM-n is useful, despite its simplicity, especially for porous samples like zeolites with large unit cells and a high volume density of pores. However, it should be pointed out that this conclusion might apply only for the atomic sites with small quadrupole coupling constants.

• Journal of the Korean Chemical Society
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• v.37 no.3
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• pp.335-343
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• 1993

The maximum absorption wavelengths of charge-transfer complexes of naphthalene, ${\alpha}-and{\beta}-methyl$ naphthalene and 1,2-, 2,3-and 2,6-dimethyl naphthalene with chloranil have been measured with a UV spectrophotometer in ethylene chloride, methylene chloride, and chloroform at 10, 15, 20, and 25$^{\circ}C$. This absorption band was interpreted as the charge transfer band of a 1 : 1 molecular complex, and the maximum absorption wavelength was changed as a function of solvent and temperature. Their formation constants (K$_f$) were decreased with the polarity of solvent and the increase of temperature. Thus, the influences of solvent and temperature on the formation constant have been discussed as consideration of thermodynamic properties, and the electronic and steric effects of electron donors on formation constant have been also discussed.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.16 no.5
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• pp.409-417
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• 2003

We have studied electrical properties and luminous efficiency of organic light-emitting diodes(OLEDs) with different buffer layer and cathodes in a temperature range of 10 K and 300 K. Four different device structures were made. The OLEDs are based on the molecular compounds, N,N'-diphenyl-N,N'-bis(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine (TPD) as a hole transport, tris(8-hydroxyquinolinato) aluminum(III) (Alq$_3$) as an electron transport and omissive layer, and poly(3,4-ethylenedioxythiophene) :poly (styrenesulfonate) (PEDOT:PSS ) as a buffer layer. And LiAl was used as a cathode. Among the devices, the ITO/PEDOT:PSS/TPD/Alq$_3$/LiAl structure has a low energy-barrier height for charge injection and show a good luminous efficiency. We have got a highly efficient and low-voltage operating device using the conductive PEDOT:PSS and low work-function LiAl. From current-voltage characteristics with temperature variation, conduction mechanisms are explained SCLC (space charge limited current) and tunneling one. We have also studied energy barrier height and luminous efficiency at various temperature.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2000.05a
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• pp.41-45
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• 2000

As LDPE, widely used as a insulating material of power cable, has defects of treeing and space charge accumulation, various methods to improve them have been suggested. It is difficult to understand the mechanism of electrical conduction according to the complexity of molecular structure and the changes of super-structure due to various environmental parameters. Therfore in this paper, four kinds of heat-treated LDPEs(origin, slow cooled, water cooled, quenched in $LN_2$) were used as specimens to help us understand the mechanisms and space charge distributions were investigated at 60[min] just after applying the field of 1[MV/cm] and 10[min] just after short-circuiting, using LIPP method.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.379-379
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• 2010

Recent technical advances in OLEDs (organic light emitting devices) requires more and more the improvement in low operation voltage, long lifetime, and high luminance efficiency. Inverted top emission OLEDs (ITOLED) appeared to overcome these problems. This evolved to operate better luminance efficiency from conventional OLEDs. First, it has large open area so to be brighter than conventional OLEDs. Also easy integration is possible with Si-based driving circuits for active matrix OLED. But, a proper buffer layer for carrier injection is needed in order to get a good performance. The buffer layer protects underlying organic materials against destructive particles during the electrode deposition and improves their charge transport efficiency by reducing the charge injection barrier. Hexaazatriphenylene-hexacarbonitrile (HAT-CN), a discoid organic molecule, has been used successfully in tandem OLEDs due to its high workfunction more than 6.1 eV. And it has the lowest unoccupied molecular orbital (LUMO) level near to Fermi level. So it plays like a strong electron acceptor. In this experiment, we measured energy level alignment and hole current density on inverted OLED structures for hole injection. The normal film structure of Al/NPB/ITO showed bad characteristics while the HAT-CN insertion between Al and NPB greatly improved hole current density. The behavior can be explained by charge generation at the HAT-CN/NPB interface and gap state formation at Al/HAT-CN interface, respectively. This result indicates that a proper organic buffer layer can be successfully utilized to enhance hole injection efficiency even with low work function Al anode.

• Mass Spectrometry Letters
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• v.8 no.2
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• pp.29-33
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• 2017

Understanding the mechanisms that control and concentrate the observed electrospray ionisation (ESI) response from peptides is important. Controlling these mechanisms can improve signal-to-noise ratio in the mass spectrum, and enhances the generation of intact ions, and thus, improves the detection of peptides when analysing mixtures. The effects of different mixtures of aqueous: organic solvents (25, 50, 75%; v/v): formic acid solution (at pH 3.26) compositions on the ESI response and charge-state distribution (CSD) during mass spectrometry (MS) were determined in a group of biologically active peptides (molecular wt range 1.3 - 3.3 kDa). The ESI response is dependent on type of organic solvent in the mobile phase mixture and therefore, solvent choice affects optimal ion intensities. As expected, intact peptide ions gave a more intense ESI signal in polar protic solvent mixtures than in the low polarity solvent. However, for four out of the five analysed peptides, neither the ESI response nor the CSD were affected by the volatility of the solvent mixture. Therefore, in solvent mixtures, as the composition changes during the evaporation processes, the $pK_b$ of the amino acid composition is a better predictor of multiple charging of the peptides.

• Proceedings of the KSME Conference
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• 2001.06d
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• pp.605-611
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• 2001

A numerical technique for simulating the aggregation of charged particles was presented with a Brownian dynamic simulation in the free molecular regime. The Langevin equation was used for tracking each particle making up an aggregate. A periodic boundary condition was used for calculation of the aggregation process in each cell with 500 primary particles of 16 nm in diameter. We considered the thermal force and the electrostatic force for the calculation of the particle motion. The morphological shape of aggregates was described in terms of the fractal dimension. The fractal dimension for the uncharged aggregate was $D_{f}=1.761$. The fractal dimension changed slightly for the various amounts of bipolar charge. However, in case of unipolar charge, the fractal dimension decreased from 1.641 to 1.537 with the increase of the average number of charges on the particles from 0.2 to 0.3 in initial states.

• BMB Reports
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• v.44 no.2
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• pp.102-106
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• 2011

Thermodynamic stability and refolding kinetics of firefly luciferase and three representative mutants with depletion of negative charge on a flexible loop via substitution of Glu by Arg (ER mutant) or Lys (EK mutant) as well as insertion of another Arg in ER mutants (ERR mutant) was investigated. According to thermodynamic studies, structural stability of ERR and ER mutants are enhanced compared to WT protein, whereas, these mutants become prone to aggregation at higher temperatures. Accordingly, it was concluded that enhanced structural stability of mutants depends on more compactness of folded state, whereas aggregation at higher temperatures in mutants is due to weakening of intermolecular repulsive electrostatic interactions and increase of intermolecular hydrophobic interactions. Kinetic results indicate that early events of protein folding are accelerated in mutants.