• 제목/요약/키워드: Molecular Dynamics.

검색결과 1,103건 처리시간 0.035초

미세소관의 plus end dynamics를 조절하는 CLIP-170과 kinesin 1의 KIF5s를 통한 결합 (Interaction of CLIP-170, a Regulator of Microtubule Plus End Dynamics, with Kinesin 1 via KIF5s)

  • 장원희;정영주;이원희;김무성;김상진;엄상화;석대현
    • 생명과학회지
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    • 제27권6호
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    • pp.673-679
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    • 2017
  • 미세소관을 따라 이동하는 모터단백질들은 세포내 물질수송에 필수적인 역할을 한다. Kinesin 1은 세포내에서 미세소관을 따라 움직이는 모터단백질로서 다양한 소포, mRNA, 그리고 단백질의 세포내 수송에 관여한다. Kinesin 1은 2개의 장쇄단위체(KHCs, 또는 KIF5s)와 2개의 경쇄단위체(KLCs)로 구성되어 있다. KIF5s는 N-말단에 모터도메인을 가지고 있고 C-말단의 운반체 결합도메인을 통해 다양한 운반체와 결합한다. 본 연구에서 KIF5B와 결합하는 단백질을 분리하기 위하여 효모 two-hybrid 탐색을 수행한 결과 미세소관의 plus end 결합단백질인 cytoplasmic linker protein 170 (CLIP-170)을 분리하였다. CLIP-170의 coiled-coil 도메인은 KIF5B의 운반체 결합도메인과 결합하였다. 또한 CLIP-170은 KIF5A와 KIF5C와도 결합하였다. 그리고 glutathione S-transferase (GST) pull-down을 통해 KIF5s와 CLIP-170이 단백질수준에서 결합함을 확인하였다. 생쥐 뇌파쇄액을 KIF5B 항체로 면역침강한 결과 CLIP-170이 같이 침강함을 확인하였다. 이러한 결과들은 kinesin 1이 세포내에서 CLIP-170을 운반함을 시사한다.

Comparative analysis of two methods of laser induced boron isotopes separation

  • K.A., Lyakhov;Lee, H.J.
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2011년도 제40회 동계학술대회 초록집
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    • pp.407-408
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    • 2011
  • Natural boron consists of two stable isotopes 10B and 11B with natural abundance of 18.8 atom percent of 10B and 81.2 atom percent of 11B. The thermal neutron absorption cross-section for 10B and 11B are 3837 barn and 0.005 barn respectively. 10B enriched specific compounds are used for control rods and as a reactor coolant additives. In this work 2 methods for boron enrichment were analysed: 1) Gas irradiation in static conditions. Dissociation occurs due to multiphoton absorption by specific isotopes in appropriately tuned laser field. IR shifted laser pulses are usually used in combination with increasing the laser intensity also improves selectivity up to some degree. In order to prevent recombination of dissociated molecules BCl3 is mixed with H2S 2) SILARC method. Advantages of this method: a) Gas cooling is helpful to split and shrink boron isotopes absorption bands. In order to achieve better selectivity BCl3 gas has to be substantially rarefied (~0.01%-5%) in mixture with carrier gas. b) Laser intensity is lower than in the first method. Some preliminary calculations of dissociation and recombination with carrier gas molecules energetics for both methods will be demonstrated Boron separation in SILARC method can be represented as multistage process: 1) Mixture of BCl3 with carrier gas is putted in reservoir 2) Gas overcooling due to expansion through Laval nozzle 3) IR multiphoton absorption by gas irradiated by specifically tuned laser field with subsequent gradual gas condensation in outlet chamber It is planned to develop software which includes these stages. This software will rely on the following available software based on quantum molecular dynamics in external quantized field: 1) WavePacket: Each particle is treated semiclassicaly based on Wigner transform method 2) Turbomole: It is based on local density methods like density of functional methods (DFT) and its improvement- coupled clusters approach (CC) to take into account quantum correlation. These models will be used to extract information concerning kinetic coefficients, and their dependence on applied external field. Information on radiative corrections to equation of state induced by laser field which take into account possible phase transition (or crossover?) can be also revealed. This mixed phase equation of state with quantum corrections will be further used in hydrodynamical simulations. Moreover results of these hydrodynamical simulations can be compared with results of CFD calculations. The first reasonable question to ask before starting the CFD simulations is whether turbulent effects are significant or not, and how to model turbulence? The questions of laser beam parameters and outlet chamber geometry which are most optimal to make all gas volume irradiated is also discussed. Relationship between enrichment factor and stagnation pressure and temperature based on experimental data is also reported.

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브리징 스케일 기법을 이용한 분자동역학-연속체 연성 시스템의 설계민감도 해석 (Design Sensitivity Analysis of Coupled MD-Continuum Systems Using Bridging Scale Approach)

  • 차송현;하승현;조선호
    • 한국전산구조공학회논문집
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    • 제27권3호
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    • pp.137-145
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    • 2014
  • 본 논문에서는 브리징 스케일 분해를 기반으로 멀티스케일 문제에 대한 설계민감도 해석법을 개발하였다. 나노 기술의 급속한 발전으로 인해 나노 수준의 해석의 필요성이 지속적으로 증가하고 있다. 최근 분자동역학과 연속체역학의 연성문제에서 많은 해석 방법들이 개발되었다. 본 논문에서는 연성시스템 해석을 위해 브리징 스케일 기법을 사용한다. 전체 영역의 분자동역학 시스템의 해석은 많은 양의 계산 비용이 들기때문에 분자동역학과 연속체 시뮬레이션의 연성시스템을 선호한다. 분자동역학과 연속체 수준 사이의 정보 교환은 분자동역학과 연속체의 경계에서 일어난다. 브리징 스케일 법에서 일반화된 랑지벵 방정식은 축소된 영역의 분자동역학 시스템 해석을 위하여 요구되고, 시간이력 커널을 사용하여 구한 GLE 힘은 분자동역학 시스템에서 경계에 있는 원자들에 작용한다. 그러므로 분자동역학과 연속체 수준의 시뮬레이션을 분리해서 해석할 수 있으며 계산 과정을 가속시킬 수 있다. 연성문제의 시뮬레이션 이후에는 설계의 최적화를 위해 설계민감도 해석의 필요성이 자연스럽게 나타나며 전체 시스템의 성능은 나노 스케일의 효과를 고려해서 최적화된다. 설계구배 기반 최적화에서 설계민감도가 요구되지만 유한차분법으로 구한 민감도는 문제가 대형화될 때 계산비용의 제한때문에 비실용적이나 해석적 설계민감도는 효율적인 강점을 갖는다. 본 연구에서는 연성된 분자동역학-연속체 멀티스케일 문제에서 해석적 설계민감도를 유도하여 정확성과 향후 최적설계로의 활용 가능성을 확인하였다.

Kapitza 열저항이 존재하는 나노복합재의 열전도 특성 예측을 위한 순차적 멀티스케일 균질화 해석기법에 관한 연구 (A Study on the Sequential Multiscale Homogenization Method to Predict the Thermal Conductivity of Polymer Nanocomposites with Kapitza Thermal Resistance)

  • 신현성;양승화;유수영;장성민;조맹효
    • 한국전산구조공학회논문집
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    • 제25권4호
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    • pp.315-321
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    • 2012
  • 본 연구에서는 분자동역학 전산모사와 유한요소해석 기반의 균질화 기법을 통해 나노복합재의 열전도 특성을 정확하고 효율적으로 예측할 수 있는 순차적 멀티스케일 균질화 해석기법을 제안하였다. 나노입자의 크기효과가 나노복합재의 유효 열전도 특성에 미치는 영향을 조사하기 위해 크기가 다른 구형 나노입자가 첨가된 나노복합재의 열전도 계수를 분자동역학 전산모사를 통해 예측했고, 그 결과 나노입자의 크기가 작아질수록 계면에서의 Kapitza열저항에 의해 나노복합재의 열전도 계수가 점차 감소하는 것으로 나타났다. 이러한 나노입자의 크기효과를 균질화 해석모델을 통해 정확하게 묘사하기 위해 Kapitza 열저항에 의한 계면에서의 온도 불연속 구간과 고분자 기지가 높은 밀도를 가지며 흡착되는 유효계면을 추가적인 상으로 도입하여 나노복합재를 입자, Kapitza 계면, 유효계면, 기지로 구성된 4상의 연속체 구조로 모델링하였다. 이후 순차적 멀티스케일 균질화 해석기법을 통해 유효계면의 열전도 계수를 나노복합재의 열전도 계수로부터 역으로 예측했으며, 이를 입자의 반경에 대한 함수로 근사하였다. 근사 함수를 토대로 다양한 입자 체적분율과 반경에 대한 나노복합재의 유효 열전도 특성을 예측하였으며, 유효계면에 대한 매개변수 연구를 수행하였다.

The Effect of Lidocaine.HCl on the Fluidity of Native and Model Membrane Lipid Bilayers

  • Park, Jun-Seop;Jung, Tae-Sang;Noh, Yang-Ho;Kim, Woo-Sung;Park, Won-Ick;Kim, Young-Soo;Chung, In-Kyo;Sohn, Uy Dong;Bae, Soo-Kyung;Bae, Moon-Kyoung;Jang, Hye-Ock;Yun, Il
    • The Korean Journal of Physiology and Pharmacology
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    • 제16권6호
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    • pp.413-422
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    • 2012
  • The purpose of this study is to investigated the mechanism of pharmacological action of local anesthetic and provide the basic information about the development of new effective local anesthetics. Fluorescent probe techniques were used to evaluate the effect of lidocaine HCl on the physical properties (transbilayer asymmetric lateral and rotational mobility, annular lipid fluidity and protein distribution) of synaptosomal plasma membrane vesicles (SPMV) isolated from bovine cerebral cortex, and liposomes of total lipids (SPMVTL) and phospholipids (SPMVPL) extracted from the SPMV. An experimental procedure was used based on selective quenching of 1,3-di(1-pyrenyl)propane (Py-3-Py) and 1,6-diphenyl-1,3,5-hexatriene (DPH) by trinitrophenyl groups, and radiationless energy transfer from the tryptophans of membrane proteins to Py-3-Py. Lidocaine HCl increased the bulk lateral and rotational mobility of neuronal and model membrane lipid bilayes, and had a greater fluidizing effect on the inner monolayer than the outer monolayer. Lidocaine HCl increased annular lipid fluidity in SPMV lipid bilayers. It also caused membrane proteins to cluster. The most important finding of this study is that there is far greater increase in annular lipid fluidity than that in lateral and rotational mobilities by lidocaine HCl. Lidocaine HCl alters the stereo or dynamics of the proteins in the lipid bilayers by combining with lipids, especially with the annular lipids. In conclusion, the present data suggest that lidocaine, in addition to its direct interaction with proteins, concurrently interacts with membrane lipids, fluidizing the membrane, and thus inducing conformational changes of proteins known to be intimately associated with membrane lipid.

Optical transition dynamics in ZnO/ZnMgO multiple quantum well structures with different well widths grown on ZnO substrates

  • Li, Song-Mei;Kwon, Bong-Joon;Kwack, Ho-Sang;Jin, Li-Hua;Cho, Yong-Hoon;Park, Young-Sin;Han, Myung-Soo;Park, Young-Sik
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2009년도 제38회 동계학술대회 초록집
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    • pp.121-121
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    • 2010
  • ZnO is a promising material for the application of high efficiency light emitting diodes with short wavelength region for its large bandgap energy of 3.37 eV which is similar to GaN (3.39 eV) at room temperature. The large exciton binding energy of 60 meV in ZnO provide provides higher efficiency of emission for optoelectronic device applications. Several ZnO/ZnMgO multiple quantum well (MQW) structures have been grown on various substrates such as sapphire, GaN, Si, and so on. However, the achievement of high quality ZnO/ZnMgO MQW structures has been somehow limited by the use of lattice-mismatched substrates. Therefore, we propose the optical properties of ZnO/ZnMgO multiple quantum well (MQW) structures with different well widths grown on lattice-matched ZnO substrates by molecular beam epitaxy. Photoluminescence (PL) spectra show MQW emissions at 3.387 and 3.369 eV for the ZnO/ZnMgO MQW samples with well widths of 2 and 5 nm, respectively, due to the quantum confinement effect. Time-resolved PL results show an efficient photo-generated carrier transfer from the barrier to the MQWs, which leads to an increased intensity ratio of the well to barrier emissions for the ZnO/ZnMgO MQW sample with the wider width. From the power-dependent PL spectra, we observed no PL peak shift of MQW emission in both samples, indicating a negligible built-in electric field effect in the ZnO/$Zn_{0.9}Mg_{0.1}O$ MQWs grown on lattice-matched ZnO substrates.

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Chain Length Effect on the Configurational Properties of an n-Alkane Chain in Solution

  • Jeon, Seung-Ho;Ree, Tai-Kyue;Oh, In-Joon
    • Bulletin of the Korean Chemical Society
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    • 제7권5호
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    • pp.367-371
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    • 1986
  • Dynamic and equilibrium properties of n-alkane chains immersed in solvent molecules have been investigated by a molecular dynamics method. The n-alkane chain is assumed to be a chain of elements (CH$_2$) interconnected by bonds having a fixed bond length and bond angle, but each bond of the chain is allowed to execute hindered internal rotation. We studied the effect of the number of the chain elements (N$_c$ = 10, 15 and 20) on the equilibrium properties of the system, e.g., the pair correlation functions between a chain element and solvent molecules, g$_{cs}$(r), and between the chain elements, g$_{cc}$(r), and the configurational properties such as the mean-square end-to-end distance < R$^2$ >, the mean-square radius of gyration < S$^2$ >, and the eigenvalues of the moment-of-inertia tensor < S$_i^2$ > / < S$^2$ > (i = 1, 2 and 3). We also studied the dynamic properties of the system, e.g., the autocorrelation function C(A;t) where A = R$^2$(t), = S$^2$(t), or = ${\vec{V}}(t)({\vec{V}}$ = velocity of the center of mass), and the diffusion coefficient D. The g$_{cs}$(r)'s are almost equal irrespective of the change of Nc while g$_{cc}$(r) becomes larger as N$_c$ increases; The MD computed configurational properties < R$^2$2 > and < S$^2$ > were found to be a little different from the values calculated from the statistical equations of < R$^2$ > and < S$^2$ >, it may be due to the fact that our model for the MD simulations includes a long-range volume effect. From the < S$_i^2$ > / < S$^2$ >, it is found that the chain molecule has a nearly spherical shape irrespective of the variation of N$_c$. For the dynamic properties we found that the C(R$^2$;t) and C(S$^2$;t) of lower N$_c$ decay faster than those of higher N$_c$, while the C($\vec V$;t) of the center of mass in the chain is weakly dependent on the N$_c$. The center of mass diffusion coefficient D$_c$ decreases as N$_c$ increases while the end point diffusion coefficient D$_e$ is nearly equal irrespective of the change of N$_c$.

Interactions between common heterotrophic protists and the dinoflagellate Tripos furca: implication on the long duration of its red tides in the South Sea of Korea in 2020

  • Eom, Se Hee;Jeong, Hae Jin;Ok, Jin Hee;Park, Sang Ah;Kang, Hee Chang;You, Ji Hyun;Lee, Sung Yeon;Yoo, Yeong Du;Lim, An Suk;Lee, Moo Joon
    • ALGAE
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    • 제36권1호
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    • pp.25-36
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    • 2021
  • The mixotrophic dinoflagellate Tripos furca causes red tides in the waters of many countries. To understand its population dynamics, mortality due to predation as well as growth rate should be assessed. Prior to the present study, the heterotrophic dinoflagellates Noctiluca scintillans, Polykrikos kofoidii, Protoperidinium steinii, and mixotrophic dinoflagellate Fragilidium subglobosum were known to ingest T. furca. However, if other common heterotrophic protists are able to feed on T. furca has not been tested. We explored interactions between T. furca and nine heterotrophic dinoflagellates and one naked ciliate. Furthermore, we investigated the abundance of T. furca and common heterotrophic protists in coastal-offshore waters off Yeosu, southern Korea, on Jul 31, 2020, during its red tide. Among the tested heterotrophic protists, the heterotrophic dinoflagellates Aduncodinium glandula, Luciella masanensis, and Pfiesteria piscicida were able to feed on T. furca. However, the heterotrophic dinoflagellates Gyrodiniellum shiwhaense, Gyrodinium dominans, Gyrodinium jinhaense, Gyrodinium moestrupii, Oblea rotunda, Oxyrrhis marina, and the naked ciliate Rimostrombidium sp. were unable to feed on it. However, T. furca did not support the growth of A. glandula, L. masanensis, or P. piscicida. Red tides dominated by T. furca prevailed in the South Sea of Korea from Jun 30 to Sep 5, 2020. The maximum abundance of heterotrophic dinoflagellates in the waters off Yeosu on Jul 31, 2020, was as low as 5.0 cells mL-1, and A. glandula, L. masanensis, and P. piscicida were not detected. Furthermore, the abundances of the known predators F. subglobosum, N. scintillans, P. kofoidii, and Protoperidinium spp. were very low or negligible. Therefore, no or low abundance of effective predators might be partially responsible for the long duration of the T. furca red tides in the South Sea of Korea in 2020.

지방 저장 식물의 퍼옥시좀 생성과 발달 (Development and Biogenesis of Peroxisome in Oil-seed Plants)

  • 김대재
    • 생명과학회지
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    • 제33권8호
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    • pp.651-662
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    • 2023
  • 마이크로바디로 알려진 퍼옥시좀은 대부분의 진핵세포에서 흔히 발견되는 형태학적으로 유사한 세포내 소기관의 한 종류이다. 크기는 직경이 0.2~1.8 ㎛이고 단일 막으로 싸여 있다. 매질은 일반적으로 미세한 입자이지만 때로는 결정체 또는 섬유질의 형태가 관찰된다. 이들은 특징적으로 과산화수소(H2O2)를 생성하는 산화효소를 가지고 있으며 효소 카탈레이스를 함유하여 세포 소기관 내에서 생성되는 유독한 H2O2를 제거한다. 퍼옥시좀은 형태학적으로나 물질대사의 측면에서 진핵세포의 세포내 소기관으로써 대단히 역동적이다. 특히, 식물의 퍼옥시 좀은 β-산화, 글라이옥실산 회로 및 광호흡 등을 포함한 수많은 대사 과정과 관련이 있다. 또한, 식물 퍼옥시좀은 중요한 식물 호르몬인 옥신, 살리실산 및 자스몬산의 합성과 스트레스에 대한 반응 및 발달에 관여한다. 지난 20년 동안 진핵생물의 퍼옥시좀 발생에 관한 연구는 동물과 효모에서 상당한 진전을 이루었다. 정교한 분자생물학 기술의 발전과 유전체학의 광범위 활용으로 대부분의 퍼옥시좀 관련 유전자와 단백질(peroxin, PEX)이 확인되었다. 또한, 최근에 단백체 연구의 적용은 퍼옥시좀 단백질의 표적화, 조절 및 분해에 대한 이해와 함께 식물 퍼옥시좀의 발생에 대한 기초 정보를 얻을 수 있게 되었다. 이와 같은 퍼옥시좀 발달에 관한 연구에 커다란 진전에도 불구하고, 퍼옥시좀이 ER에서 유래하여 조립되고 분열하는 과정에 대하여 여전히 많은 의문이 남아 있다. 퍼옥시좀은 식물 발달의 여러 측면에서 역동적인 역할을 수행하며, 이 논문에서는 식물 퍼옥시좀의 기능, 발생 및 역동성에 대한 이해를 위하여 그 동안의 연구 동향에 중점을 두었다.

C-reactive protein accelerates DRP1-mediated mitochondrial fission by modulating ERK1/2-YAP signaling in cardiomyocytes

  • Suyeon Jin;Chan Joo Lee;Gibbeum Lim;Sungha Park;Sang-Hak Lee;Ji Hyung Chung;Jaewon Oh;Seok-Min Kang
    • BMB Reports
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    • 제56권12호
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    • pp.663-668
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    • 2023
  • C-reactive protein (CRP) is an inflammatory marker and risk factor for atherosclerosis and cardiovascular diseases. However, the mechanism through which CRP induces myocardial damage remains unclear. This study aimed to determine how CRP damages cardiomyocytes via the change of mitochondrial dynamics and whether survivin, an anti-apoptotic protein, exerts a cardioprotective effect in this process. We treated H9c2 cardiomyocytes with CRP and found increased intracellular ROS production and shortened mitochondrial length. CRP treatment phosphorylated ERK1/2 and promoted increased expression, phosphorylation, and translocation of DRP1, a mitochondrial fission-related protein, from the cytoplasm to the mitochondria. The expression of mitophagy proteins PINK1 and PARK2 was also increased by CRP. YAP, a transcriptional regulator of PINK1 and PARK2, was also increased by CRP. Knockdown of YAP prevented CRP-induced increases in DRP1, PINK1, and PARK2. Furthermore, CRP-induced changes in the expression of DRP1 and increases in YAP, PINK1, and PARK2 were inhibited by ERK1/2 inhibition, suggesting that ERK1/2 signaling is involved in CRP-induced mitochondrial fission. We treated H9c2 cardiomyocytes with a recombinant TAT-survivin protein before CRP treatment, which reduced CRP-induced ROS accumulation and reduced mitochondrial fission. CRP-induced activation of ERK1/2 and increases in the expression and activity of YAP and its downstream mitochondrial proteins were inhibited by TAT-survivin. This study shows that mitochondrial fission occurs during CRP-induced cardiomyocyte damage and that the ERK1/2-YAP axis is involved in this process, and identifies that survivin alters these mechanisms to prevent CRP-induced mitochondrial damage.