• Bulletin of the Korean Chemical Society
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• 제32권7호
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• pp.2233-2236
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• 2011

We evaluate quantum-mechanical velocity autocorrelation functions from classical molecular dynamics simulations using quantum correction approaches. We apply recently developed approaches to supercritical argon and liquid neon. The results show that the methods provide a solution more efficient than previous methods to investigate quantum-mechanical dynamic behavior in condensed phases. Our numerical results are found to be in excellent agreement with the previous quantum-mechanical results.

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

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.1953-1961
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• 2005

We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.

• Bulletin of the Korean Chemical Society
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• 제14권4호
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• pp.476-480
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• 1993

The ab initio calculations were performed on ClO and $ClO^+$ using the configuration interaction and M${\phi}$ller-Plesset methods of several different levels of approximation. Three different basis sets, 66 contracted Gaussian-type orbitals,6-31$G^*$ and 6-311$G^*$, were employed in this calculation. The results of calculation were compared with the experimental values of ClO. The values from the calculation with 66cGTO basis set gave excellent agreement with the experimental values. The spectroscopic constants of $ClO^+$ were also predicted.

• Journal of Microbiology and Biotechnology
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• 제17권7호
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• pp.1098-1105
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• 2007

Quantum mechanical and molecular dynamics simulation analysis has been performed on the model system for CALB (Candida antarctica lipase B) with esters to study the reaction mechanism and conformational preference of catalytic hydrolysis and the esterification reaction. Using quantum mechanical analysis, the ping-pong bi-bi mechanism was applied and energies and 3-dimensional binding configurations of the whole reaction pathways were calculated. Further molecular dynamics simulation analysis was performed on the basis of the transition state obtained from quantum mechanical study to observe the effect of structures of the substrates. Calculation results using substrates of different chain length and chiral configurations were compared for conformational preference. The calculated results showed very small influence on chain length, whereas chiral conformation showed big differences. Calculated results from molecular modeling studies have been compared qualitatively with the experimental data using racemic mixtures of (${\pm}$)-cis-4-acetamido-cyclopent-2-ene-1-ethyl acetate as substrates.

• 한국정보통신학회:학술대회논문집
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• 한국정보통신학회 2021년도 춘계학술대회
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• pp.611-613
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• 2021

최근, 고전컴퓨터(Classic Computer)의 한계를 뛰어넘는 양자컴퓨터(Quantum Computer)에 대한 연구개발이 다양한 분야에서 활발하게 이루어지고 있다. 고전컴퓨터의 전기적인 신호처리와는 다르게 양자역학적인 원리를 사용한 양자컴퓨터는 양자 중첩(Quantum Superposition), 양자 얽힘(Quantum Entanglement)과 같은 다양한 양자역학의 현상/특성을 활용하여 연산을 수행하기 때문에 고전컴퓨터의 연산에 비해 아주 복잡한 연산과정을 거치게 된다. 또한, 큐비트의 종류, 배치, 연결성 등 실제 양자컴퓨터를 구동시키기 위해 구성되는 많은 요소들에 의한 각각의 영향이 양자컴퓨터의 연산 결과와 연산 과정에서 많은 영향을 끼치기 때문에 각각의 요소를 효율적이고 정확하게 활용하기 위해 실제 양자컴퓨터의 구동 이전에 데이터를 시각화하여 오류검증/최적화/신뢰성검증을 할 필요가 있다. 하지만 양자컴퓨터 내부에 구성된 다양한 요소들의 데이터를 전부 시각화 할 경우 직관적으로 원하는 데이터를 파악하는 것이 어렵기 때문에 선별적으로 데이터를 시각화 할 필요가 있다. 본 논문에서는 양자컴퓨터를 구성하는 다양한 요소들의 데이터를 시각화 하여 직관적으로 데이터를 관측하고 활용할 수 있도록 복잡하게 구성되는 양자컴퓨터 내부 회로 구성요소들을 계층적으로 시각화 하는 방법을 제안한다.

• Bulletin of the Korean Chemical Society
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• 제22권7호
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• pp.721-726
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• 2001

The vibrational transition probability expressions for the forced Morse oscillator have been derived using the commutation relations of the anharmonic Boson operators. The formulation is based on the collinear collision model with the exponential repulsive potential in the framework of semiclassical collision dynamics. The sample calculation results for H2+ He collision system, where the anharmonicity is large, are in excellent agreement with those from an exact, numerical quantum mechanical study by Clark and Dickinson, using the reactance matrix. Our results, however, are markedly different from those of Ree, Kim and Shin's in which they approximate the commutation operator I。 as unity, the harmonic oscillator limit. We have concluded that the quantum number dependence in I。 must be retained to get accurate vibrational transition probabilities for the Morse oscillator.

• Bulletin of the Korean Chemical Society
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• 제29권6호
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• pp.1269-1272
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• 2008

• 전기전자학회논문지
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• 제21권3호
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• pp.309-319
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• 2017

The research investigates the inhibition of fatty acid biosynthesis of the human Acetyl-CoA Carboxylase enzyme by the aromatic-structure inhibitors (also known as ligands) containing variables of substituents, contributing an important role in the treatment of fatty-acid metabolic syndrome expressed by the group of cardiovascular risk factors increasing the incidence of coronary heart disease and type-2 diabetes. The effective interoperability between ligand and enzyme is characterized by a 50% concentration of enzyme inhibitor ($IC_{50}$) which was determined by experiment, and the factor of geometry structure of the ligands which are modeled by quantum mechanical methods using HyperChem 8.0.10 and Gaussian 09W softwares, combining with the calculation of quantum chemical and chemico-physical structural parameters using HyperChem 8.0.10 and Padel Descriptor 2.21 softwares. The result data are processed with the combination of classical statistical methods and modern bioinformatics methods using the statistical softwares of Department of Pharmaceutical Technology - Jadavpur University - India and R v3.3.1 software in order to accomplish a model of the quantitative structure - activity relationship between aromatic-structure ligands inhibiting fatty acid biosynthesis of the human Acetyl-CoA Carboxylase.

• Mass Spectrometry Letters
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• 제12권4호
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• pp.146-151
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• 2021

In this study, the hydrogen/deuterium (HDX) exchange mechanism of active hydrogen, nitrogen, and sulfur-containing polycyclic aromatic hydrocarbon (PAH) dissolved in toluene and deuterated methanol by atmospheric pressure photoionization (APPI) is investigated. The comparison of the data obtained using APPI suggests that aniline and benzene-1,2-dithiol contain two exchanging hydrogens. The APPI HDX that best explains the experimental findings was investigated with the use of quantum mechanical calculations. The HDX mechanism is composed of a two-step reaction: in the first step, analyte radical ion gets deuterated, and in the second step, the hydrogen transfer occurs from deuterated analyte to de-deuterated methanol to complete the exchange reaction. The suggested mechanism provides fundamentals for the HDX technique that is important for structural identification with mass spectrometry. This paper is dedicated to Professor Seung Koo Shin for his outstanding contributions in chemistry and mass spectrometry.