• 대한화학회지
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• 제42권1호
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• pp.22-27
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• 1998

여러 가지 용매에서 N,N-dimethylaniline에 의한 coumarin 153과 coumarin 481분자의 형광소광효과를 조사하였다. 소광속도상수와 분자의 확산속도상수간의 관계로부터 소광과정이 분자의 확산과 어느정도 상호연관성을 갖고 있음을 알 수 있었다. slip boundary조건 보다stick boundary 조건을 적용하였을 때 분자확산 속도상수와 실험적인 소광속도상수와의 차이가 작게 나타났다. cyclohexane 과 같은 비극성용매에서의 소광속도 상수는 이론적인 확산속도상수 값과 오차범위 내에서 거의 일치하였으나 acetonitrile과 같은 극성용매에서는 소광속도상수는 확산속도상수보다 일관되게 작게 나타났다. 이것은 coumarin 분자의 형광소광이 분자간 확산에 의한 충돌 뿐만 아니라 분자내 전하분리와 같은 과정에 의해서도 진행되는 것으로 해석할 수 있다.

• 한국세라믹학회:학술대회논문집
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• 한국세라믹학회 2000년도 추계총회,초청강연,특별강연,연구발표회
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• pp.109.1-109
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• 2000

• Mycobiology
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• 제46권4호
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• pp.448-451
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• 2018

Fungal perylenequinones have photodynamic activity and are promising photosensitizers for photodynamic therapy (PDT). Here, we investigated the bactericidal and antitumor activities of phleichrome from the fungal perylenequinone family in vitro. Photodynamic bactericidal activity of phleichrome was analyzed by agar-well diffusion method under dark and illuminated conditions. The photodynamic antitumor activity of phleichrome was analyzed in MCF-7, HeLa, SW480, and HepG2 human cancer cell lines using in vitro cytotoxicity assays. Photodynamic bactericidal activities against Gram-negative and Gram-positive bacteria were species-specific. Antitumor activity against all tumor cell lines increased under the illuminated condition. Depending on the results of the analyses, Phleichrome has potential for further drug development related to its antibacterial and antitumor activities.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.862-868
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• 2012

Based on the recently derived general expression for the rates of diffusion-controlled reactions, we calculate the rates of dismutation of the superoxide anion radical catalyzed by Cu/Zn superoxide dismutases (SOD). This is the first attempt to calculate the absolute rates of diffusion-controlled enzyme reactions based on the atomiclevel molecular dynamics simulations. All solvent molecules are included explicitly and the effects of the structural flexibility of enzyme, especially those of side chain motions near the active site, are included in the present calculation. In addition, the actual mobility of the substrate molecule is taken into account, which may change as the molecule approaches the active site of enzyme from the bulk solution. The absolute value of the rate constant for the wild type SOD reaction obtained from MD simulation is shown to be in good agreement with the experimental value. The calculated reactivity of a mutant SOD is also in agreement with the experimental result.

• 공업화학
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• 제9권3호
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• pp.399-403
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• 1998

분자량이 서로 다른 키토산을 제조하여 분자량의 변화에 따른 키토산 졸의 겔화 특성을 겔화제의 농도와 온도에 대해 조사하였다. 본 연구에 사용한 키토산의 평균 분자량은 각각 $2.0{\times}10^5$, $5.2{\times}10^5$, $8.2{\times}10^5$이며 탈아세틸화도는 약 85%이었다. 겔화제로 NaOH를 사용하였으며 겔화현상을 설명하기 위하여 간단한 확산모델을 이용하였다. 겔화제의 농도와 온도 그리고 키토산 분자량이 증가할수록 키토산 겔 내부에서 겔화제의 확산계수는 증가했다.

• Bulletin of the Korean Chemical Society
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• 제28권10호
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• pp.1689-1696
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• 2007

Equilibrium molecular dynamics (EMD) simulations are used to evaluate the transport coefficients of argonkrypton mixtures at two liquid states (state A: 94.4 K and 1 atm; state B: 135 K and 39.5 atm) via modified Green-Kubo formulas. The composition dependency of the volume at state A obeys close to the linear model for ideal liquid mixture, while that at state B differs from the linear model probably due to the high pressure. The radial distribution functions for the Ar-Kr mixture (x = 2/3) show a mixing effect: the first peak of g11 is higher than that of g(r) for pure Ar and the first peak of g22 is lower than that of g(r) for pure Kr. An exponential model of engineering correlation for diffusion coefficient (D) and shear viscosity (η) is superior to the simple linear model for ideal liquid mixtures. All three components of thermal conductivity (λpm, λtm, and λti) at state A and hence the total thermal conductivity decrease with the increase of x. At state B, the change in λtm is dominant over those in λpm and λti, and hence the total thermal conductivity decrease with the increase of x.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제40회 동계학술대회 초록집
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• pp.433-433
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• 2011

Since the concept of graphene was established, it has been intensively investigated by researchers. The unique characteristics of graphene have been reported, the graphene attracted a lot of attention for material overcomes the limitations of existing semiconductor materials. Because of these trends, economical fabrication technique is becoming more and more important topic. Especially, the epitaxial growth method by sublimating the silicon atoms on Silicon carbide (SiC) substrate have been reported on the mass production of high quality graphene sheets. Although SiC exists in a variety of polytypes, the 3C-SiC polytypes is the only polytype that grows directly on Si substrate. To practical use of graphene for electronic devices, the technique, forming the graphene on 3C-SiC(111)/Si structure, is much helpful technique. In this paper, we report on the growth of graphene on 3C-SiC(111) surface. To investigate the morphology of formed graphene on the 3C-SiC(111) surface, the radial distribution function (RDF) was calculated using molecular dynamics (MD) simulation. Through the comparison between the kinetic energies and the diffusion energy barrier of surface carbon atoms, we successfully determined that the graphitization strongly depends on temperature. This graphitization occurs above the annealing temperature of 1500K, and is also closely related to the behavior of carbon atoms on SiC surface. By analyzing the results, we found that the diffusion energy barrier is the key parameter of graphene growth on SiC surface.

• 한국재료학회지
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• 제16권2호
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• pp.92-98
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• 2006

Molecular dynamics simulations were performed to study interface structures between an $Al_2O_3$ crystalline phase and a interface phase of $CaAl_2Si_2O_8$. We calculated atomic structures and excess interface energies in systems with different thicknesses of the interface film. It was found that excess interface energies at first readily decreased with increasing film thickness, but increased for larger thicknesses of more than 2 nm. The excess energies of $Al_2O_3/CaAl_2Si_2O_8$ interfaces exhibit a minimum at a thickness around 1 nm. In this range of film thicknesses, the atoms in the interface film show a short-range ordered structure and slow diffusion rather than the random structure and rapid diffusion expected to an observation of an equilibrium thickness for interface films in ceramics.

• Bulletin of the Korean Chemical Society
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• 제12권3호
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• pp.309-315
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• 1991

The thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity-of liquid argon at 94.4 K and 1 atm are calculated by non-equilibrium molecular dynamics (NEMD) simulations of a Lennard-Jones potential and compared with those obtained from Green-Kubo relations using equilibrium molecular dynamics (EMD) simulations and with experimental data. The time-correlation functions-the velocity, pressure, and heat flux auto-correlation functions-of liquid argon obtained from the EMD simulations show well-behaved smooth curves which are not oscillating and decaying fast around 1.5 ps. The calculated self-diffusion coefficient from our NEMD simulation is found to be approximately 40% higher than the experimental result. The Lagrange extrapolated shear viscosity is in good agreement with the experimental result and the asymptotic formula of the calculated shear viscosities seems to be an exponential form rather than the square-root form predicted by other NEMD studies of shear viscosity. The agreement for thermal conductivity between the simulation results (NEMD and EMD) and the experimental result is within statistical error. In conclusion, through our NEMD and EMD simulations, the overall agreement is quite good, which means that the Green-Kubo relations and the NEMD algorithms of thermal transport coefficients for simple liquids are valid.

• BMB Reports
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• 제54권3호
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• pp.157-163
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• 2021

The transient interactions between cellular components, particularly on membrane surfaces, are critical in the proper function of many biochemical reactions. For example, many signaling pathways involve dimerization, oligomerization, or other types of clustering of signaling proteins as a key step in the signaling cascade. However, it is often experimentally challenging to directly observe and characterize the molecular mechanisms such interactions-the greatest difficulty lies in the fact that living cells have an unknown number of background processes that may or may not participate in the molecular process of interest, and as a consequence, it is usually impossible to definitively correlate an observation to a well-defined cellular mechanism. One of the experimental methods that can quantitatively capture these interactions is through membrane reconstitution, whereby a lipid bilayer is fabricated to mimic the membrane environment, and the biological components of interest are systematically introduced, without unknown background processes. This configuration allows the extensive use of fluorescence techniques, particularly fluorescence fluctuation spectroscopy and single-molecule fluorescence microscopy. In this review, we describe how the equilibrium diffusion of two proteins, K-Ras4B and the PH domain of Bruton's tyrosine kinase (Btk), on fluid lipid membranes can be used to determine the kinetics of homodimerization reactions.