• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.545-548
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• 2013

It has been shown that calculating atomic charges using quantum mechanical level theory greatly improves the accuracy of docking. A protocol was developed and shown to be effective. That this protocol works is just a manifestation of the fact that electrostatic interactions are important in protein-ligand binding. In order to investigate how the same protocol helps in prediction of binding affinities, we took a series of known cocrystal structures of influenza neuraminidase inhibitors with the receptor and performed docking with Glide SP, Glide XP, and QPLD, the last being a workflow that incorporates QM/MM calculations to replace the fixed atomic charges of force fields with quantum mechanically recalculated ones at a given docking pose, and predicted the binding affinities of each cocrystal. The correlation with experimental binding affinities considerably improved with QPLD compared to Glide SP/XP yielding $r^2$ = 0.83. The results suggest that for binding sites, such as that of neuraminidase, which are laden with hydrophilic residues, protocols such as QPLD which utilizes QM-based atomic charges can better predict the binding affinities.

• Journal of the Korean Society of Safety
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• v.17 no.4
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• pp.101-109
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• 2002

The electrical properties of polyethylene are changed by the superstructure. Such crystalline polymer as polyethylene or polypropylene changes crystallinity and products spherulite or trans-crystal when it is cooled slowly. In this study, after thermal treatment of LDPE at 100[${circ}C$], in silicone oil for an hour, we made specimens in order of slow cooling, water cooling, quenching according to cooling speed. Also, to study the influence of electrical properties due to the superstructure change, we analyzed physical properties and performed dielectric breakdown experiments using DC and impulse voltage Moreover we measured space charges in bulk using Laser Induced Pressure Pulse(LIPP) method. Trap level of specimen is 0.064[eV] at the low temperature region 0.31[eV] at the high temperature region in DC dielectric strength, 0.03[eV] at the low temperature region 0.0925[eV] at the high temperature region in impulse dielectric strength. As its result shows that the quantity of charges induced from the electrode surface increases with applied voltage time, and the distribution of space charges in samples increases the quantity of charges in proportion to applied voltage.

• JSTS:Journal of Semiconductor Technology and Science
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• v.17 no.2
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• pp.167-173
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• 2017

In this paper, the characterization of the vertical position of trapped charges in the charge-trap flash (CTF) memory is performed in the novel CTF memory cell with gate-all-around structure using technology computer-aided design (TCAD) simulation. In the CTF memories, injected charges are not stored in the conductive poly-crystalline silicon layer in the trapping layer such as silicon nitride. Thus, a reliable technique for exactly locating the trapped charges is required for making up an accurate macro-models for CTF memory cells. When a programming operation is performed initially, the injected charges are trapped near the interface between tunneling oxide and trapping nitride layers. However, as the program voltage gets higher and a larger threshold voltage shift is resulted, additional charges are trapped near the blocking oxide interface. Intrinsic properties of nitride including trap density and effective capture cross-sectional area substantially affect the position of charge centroid. By exactly locating the charge centroid from the charge distribution in programmed cells under various operation conditions, the relation between charge centroid and program operation condition is closely investigated.

• Journal of Preventive Medicine and Public Health
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• v.27 no.4 s.48
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• pp.807-814
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• 1994

This study is to find out changes in medical practice at a university hospital before and after covering intraocular lens (IOL) from the health insurance benefit. The coverage started on March 1, 1993 and a total of 596 cases who were discharged from July 1 to December 31, 1992 and 580 cases who were discharged from July 1 to December 31, 1993 were analyzed. Since the standard reimbursement scheme was changed from March 1, 1993, the charges for 1992 were transformed into 1993 scheme. Major findings are as follows: Average length of stay was statistically significantly decreased from 8.24 days in 1992 to 6.86 days in 1993. Charges except IOL has been statistically significantly decreased from 501,000 Won in 1992 to 444,000 Won in 1993. Charges for drugs and injection have been reduced. However, charge per day for them was not much different. This is due to decrease in length of stay. Charges for laboratory tests and radiologic examination were quite the same. Charges which are not covered by the insurance remained the same. The revenue of the hospital was reduced as expected. However, the hospital reduced the length of stay and increase the turnover rate In order to compensate the potential loss of revenue due to the difference of reimbursement between the out-of-pocket expense and the insurance coverage. By introducing the IOL benefit in the insurance, the insured pays less, hospital generates more revenue through shortening the hospital stay, and the total medical care cost becomes less nationwidely.

• Journal of Integrative Natural Science
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• v.3 no.4
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• pp.226-230
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• 2010

Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable interest to know how to calculate and apply properly to address various chemical problems. For basis set, usually double zeta quality is acceptable, and double zeta polarization function would be enough for most cases. To describe electronic state more accurately, Many electron configurations would be necessary to describe highly strained or anionic species. The NPA population introduced new concept about amide bonds, i.e., the planar geometry of nitrogen atom may not come from resonance, but from the lowering of p-orbital energy by electronegative carbonyl carbon atom. The issues for hypervalent atomic charges was also addressed by various charge derivation scheme. When the charge schemes were applied to organolithium compounds, the ionic nature of boding was revealed. This comes from the fact that previous Mulliken partial atomic charges overemphasized the covalent character, wihout much justification. The other partial charge derivation schemes such as NPA(natural population analysis), IPP (Integrated Projected Population) showed that much more ionic picture. ESP potential derived charges are generally believed to be suitable to describe intermolecular interactions, therefore they are used for molecular dynamics simulations and CoMFA (comparative molecular field analysis). The charge derivation schemes using multipole polarization was mainly applied to reproduce experimental infrared spectroscopy. In some reports these schemes are also suitable for intermecular electrostatic interactions. Charges derived from electron density gradient have shown the some bonds are not straight, but actually bent. The proper choice of charge-calculation method along with suitable level of theory and basis set are briefly discussed.

• Korea Journal of Hospital Management
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• v.4 no.2
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• pp.41-59
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• 1999

Objectives: This study was done to compare patient satisfaction and hospital charges of surgery performed in an outpatient basis(ambulatory surgical procedures). Methods : This retrospective study was performed in 20(vitrectomy 11, tonsillectomy 9) randomly selected ambulatory surgical procedures patients and 50(vitrectomy 26, tonsillectomy 24) inpatients who. received the same procedure at a general hospital in Seoul since January 1, 1998 to October 31, 1998. The operative procedures were vitrectomy and tonsilletomy which could be performed on a ambulatory surgical procedures basis or on an inpatient basis. Results: The results of this study shows that the patients thought the expenses and the surgical operative time was an important factor in a ambulatory surgical procedures but there were no differences in the patient satisfaction by the method of surgery. The charges of vitrectomy and tonsilletomy were reduced up to 495,000 won and 380,000 won from l,589,000 won 842,000 won inpatient surgery respectively. Conclusions: This study focused only on the charges of the surgical procedures and did not include the cost of patient helper, the lost salary due to missing days of work to care for a member of the family, transportation costs, and other indirect costs. Therefore, if those fees were included, ambulatory surgical procedures would be more economical. Therefore, by giving incentives at the fee schedule, the government health policies it would reduce the total hospital charges.

• International Area Studies Review
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• v.18 no.3
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• pp.249-265
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• 2014

The international mobile roaming service has been provided for more than one decade, but high price of international mobile roaming service, which is represented as 'bill shock' is still of major concern in lots of countries including Korea. With understanding of the given price issues, the international organizations, such as OECD, EU, WTO, ITU have been conducting extensive analyses and studies to find suitable solutions and appropriate measures. In the case of EU regulate the international roaming charges and implement the regulation policy. OECD do not have a compelling regulation on roaming charges, but OECD request to member state to find the reasons of high roaming charges and its solution. WTO Council for Trade in Services is reviewing the international mobile roaming in terms of whether impede international trade in services. The purpose of this study is to review many different approaches in international organizations related to reducing international roaming service charges, to drive some regulatory policy directions for reducing roaming charges.

• Korean Journal of Construction Engineering and Management
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• v.20 no.5
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• pp.61-71
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• 2019

In this study, the constitutional basis of public concept of land and concept of development gains are confirmed, and justification of the development charges system through the precedent of the Constitutional Court is investigated, and suggestions for improvement of fairness and reliability of development charges calculation are proposed. First, it is necessary to develop a system for estimating the development charges for securing transparency of the development charges system, preventing speculative development projects, and streamlining administrative efficiency. Second, it is necessary to prevent bad calculation by institutionalizing the responsibilities of experts to construct specification of the development cost calculation sheet submitted by taxpayers. Third, in order to precisely calculate the development cost, basic data should be specified in conditions for approval from the time of granting permission, or it should be minutely described in development charge treatment regulations.

• Journal of Digital Convergence
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• v.17 no.9
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• pp.39-46
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• 2019

This study started with the question of whether the percentage of non-aeronautical revenues at Incheon airport was extremely high when compared with other international airports. Although aeronautical revenues for the airport based on the traditional business model have the limits to grow due to various regulations, stakeholders concerned about improving the competitiveness recently have been interested in increasing non-aeronautical revenues. This study deals with the effect of non-aeronautical revenues at international airports on airport charges as the extent of airport privatization get stronger. To examine hypotheses, we collected international data from trustful sources. Finally, we conducted an empirical analysis of 178 airports worldwide. As a result, the higher the percentage of non-aeronautical revenues at international airports, the lower the airport charges were. Besides, the private equity ratio positively moderated the relationship between the percentage of non-aeronautical revenues and airport charges. Privatization of airports may offset the effects of reduced airport charges through increased commercial activity. Graphical display for moderation effect is offered to facilitate comprehension.

• Journal of the Korean Chemical Society
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• v.56 no.2
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• pp.195-200
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• 2012

In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.