• Title/Summary/Keyword: Molecular Modeling

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Cloning and characterization of phosphoglucose isomerase from Sphingomonas chungbukensis DJ77

  • Tran, Sinh Thi;Le, Dung Tien;Kim, Young-Chang;Shin, Malshik;Choi, Jung-Do
    • BMB Reports
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    • v.42 no.3
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    • pp.172-177
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    • 2009
  • Phosphoglucose isomerase (PGI) is involved in synthesizing extracellular polysaccharide (EPS). The gene encoding PGI in Sphingomonas chungbukensis DJ77 was cloned and expressed in E. coli, and the protein was characterized. The pgi gene from DJ77 is 1,503 nucleotides long with 62% GC content and the deduced amino acid sequence shows strong homology with PGIs from other sources. The molecular masses of PGI subunit and native form were estimated to be 50 kDa and 97 kDa, respectively. Four potentially important residues (H361, R245, E330 and K472) were identified by homology modeling. The mutations, H361A, R245A, E330A, R245K and E330D resulted in decrease in Vmax by hundreds fold, however no significant change in Km was observed. These data suggest that the three residues (H361, R245Aand E330) are likely located in the active site and the size as well as the spatial position of side chains of R245 and E330 are crucial for catalysis.

Three-dimensional Rarefied Flows in Rotating Helical Channels (헬리컬 채널내부의 3차원 희박기체유동)

  • Hwang, Y.K.;Heo, J.S.
    • Proceedings of the KSME Conference
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    • 2000.04b
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    • pp.625-630
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    • 2000
  • Numerical and experimental investigations are peformed for the rarefied gas flows in pumping channels of a helical-type drag pump. Modern turbomolecular pumps include a drag stage in the discharge side, operating roughly in $10^{-2}{\sim}10Torr$. The flow occurring in the pumping channel develops from the molecular transition to slip flow traveling downstream. Two different numerical methods are used in this analysis: the first one is a continuum approach in solving the Navier-Stokes equations with slip boundary conditions, and the second one is a stochastic particle approach through the use of the direct simulation Monte Carlo(DSMC) method. The flow in a pumping channel is three-dimensional(3D), and the main difficulty in modeling a 3D case comes from the rotating frame of reference. Thus, trajectories of particles are no longer straight lines. In the Present DSMC method, trajectories of particles are calculated by integrating a system of differential equations including the Coriolis and centrifugal forces. Our study is the first instance to analyze the rarefied gas flows in rotating frame in the presence of noninertial effects.

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The analysis of electron transport coefficients in $CF_4$ molecular gas by multi-term approximation of the Boltzmann equation (다항근사 볼츠만 방정식에 의한 $CF_4$ 분자가스의 전자수송계수 해석)

  • Jeon, Byung-Hoon;Park, Jae-June;Ha, Sung-Chul
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2001.11b
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    • pp.141-144
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    • 2001
  • An accurate cross sections set are necessary for the quantitatively understanding and modeling of plasma phenomena. By using the electron swarm method. we determine an accurate electron cross sections set for objective atoms or molecule at low electron energy range. In previous paper, we calculated the electron transport coefficients in pure $CF_4$ molecular gas by using two-term approximation of the Boltzmann equation. And by using this simulation method. we confirmed erroneous calculated results of transport coefficients for $CF_{4}$ molecule treated in this paper having 'C2v symmetry' as $C_{3}H_{8}$ and $C_{3}F_{8}$ which have large vibrational excitation cross sections which may exceed elastic momentum transfer cross section. Therefore, in this paper, we calculated the electron transport coefficients(W and $ND_L$) in pure $CF_4$ gas by using multi-term approximation of the Boltzmann equation by Robson and Ness which was developed at lames-Cook university, and discussed an application and/or validity of the calculation method by comparing the calculated results by two-term and multi-term approximation code.

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Determination of Substrate Specificities Against β-Glucosidase A (BglA) from Thermotoga maritime: A Molecular Docking Approach

  • Rajoka, Muhammad Ibrahim;Idrees, Sobia;Ashfaq, Usman Ali;Ehsan, Beenish;Haq, Asma
    • Journal of Microbiology and Biotechnology
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    • v.25 no.1
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    • pp.44-49
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    • 2015
  • Thermostable enzymes derived from Thermotoga maritima have attracted worldwide interest for their potential industrial applications. Structural analysis and docking studies were preformed on T. maritima β-glucosidase enzyme with cellobiose and pNP-linked substrates. The 3D structure of the thermostable β-glucosidase was downloaded from the Protein Data Bank database. Substrates were downloaded from the PubCehm database and were minimized using MOE software. Docking of BglA and substrates was carried out using MOE software. After analyzing docked enzyme/substrate complexes, it was found that Glu residues were mainly involved in the reaction, and other important residues such as Asn, Ser, Tyr, Trp, and His were involved in hydrogen bonding with pNP-linked substrates. By determining the substrate recognition pattern, a more suitable β-glucosidase enzyme could be developed, enhancing its industrial potential.

In Vitro Characterization of Protein Kinase CKII β Mutants Defective in β-β Dimerization

  • Kim, Tae-Hyun;Lee, Jae-Yong;Kang, Beom Sik;Bae, Young-Seuk
    • Molecules and Cells
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    • v.19 no.1
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    • pp.124-130
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    • 2005
  • Protein kinase CKII is composed of two catalytic (${\alpha}$ or ${\alpha}^{\prime}$) subunits and two regulatory (${\beta}$) subunits. The ${\beta}$ subunit mediates tetramer formation through ${\beta}-{\beta}$ homodimerization and ${\alpha}-{\beta}$ heterodimerization. In a previous study R26 and R75, point mutants of $CKII{\beta}$ defective in ${\beta}-{\beta}$ dimerization, were isolated. In the present work we characterized these $CKII{\beta}$ mutants in vitro. Purified R26 and R75 bound to $CKII{\alpha}$ but were defective in binding to $CKII{\beta}$. R75 stimulated the catalytic activity of CKII whereas R26 gave little stimulation, and poly-L-lysine increased the stimulation of catalytic activity by R26 or R75. Circular dichroism and intrinsic fluorescence data pointed to different conformational changes in R26 and R75. Molecular modeling of these mutants provides an explanation of the difference in their ability to interact with $CKII{\beta}$ and to activate $CKII{\alpha}$.

The analysis of electron transport coefficients in CF$_4$ molecular gas by multi-term approximation of the Boltzmann equation (다항근사 볼츠만 방정식에 의한 CF$_4$분자가스의 전자수송계수 해석)

  • 전병훈;박재준;하성철
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2001.11a
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    • pp.141-144
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    • 2001
  • An accurate cross sections set are necessary for the quantitatively understanding and modeling of plasma phenomena. By using the electron swarm method, we determine an accurate electron cross sections set for objective atoms or molecule at low electron energy range. In previous paper, we calculated the electron transport coefficients in pure CF$_4$ molecular gas by using two-term approximation of the Boltzmann equation. And by using this simulation method, we confirmed erroneous calculated results of transport coefficients for CF$_4$ molecule treated in this paper having 'C2v symmetry'as C$_3$H$_{8}$ and C$_3$F$_{8}$ which have large vibrational excitation cross sections which may exceed elastic momentum transfer cross section. Therefore, in this paper, we calculated the electron transport coefficients(W and ND$_{L}$) in pure CF$_4$ gas by using multi-term approximation of the Boltzmann equation by Robson and Ness which was developed at James-Cook university, and discussed an application and/or validity of the calculation method by comparing the calculated results by two-term and multi-term approximation code.e.

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Molecular Identification and Expression of Myosin Light Chain in Shortspine Spurdog (Squalus mitsukurii)

  • Kim, Soo Cheol;Sumi, Kanij Rukshana;Sharker, Md Rajib;Kho, Kang Hee
    • Journal of Marine Life Science
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    • v.3 no.1
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    • pp.1-8
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    • 2018
  • Myosin is considered as the vital motor protein in vertebrates and invertebrates. Our present study was conducted to decipher the occurrence of myosin in dog fish (Squalus mitsukurii). We isolated one clone containing 979 bp cDNA sequence, which consisted of a complete coding sequence of 453 bp and a deduced amino acid sequence of 150 amino acids from the open reading frame with molecular weight, isoelectric point and aliphatic index are 16.72 Kda, 4.49 and 78.00, respectively. It contained 428 bp long 3' UTR with single potential polyadenylation signals (AATAAA). The predicted EF CA2+ binding domains were identified in residue 6-41, 83-118 and 133-150. A BLAST search indicates this protein exhibits a strong similarity to whale shark (Rhincodon typus) MLC3 (91% identical) and also house mouse (Mus musculus) MLC isoform 3f (81% identical). Phylogenetic analysis revealed that this protein is a MLC 3 isoform like protein. This protein also demonstrates highly conserved region with other myosin proteins. Homology modeling of S. mitsukuri was performed using crystal structure of Gallus gallus skeletal muscle myosin II based on high similarity. Reverse transcription-polymerase chain reaction (PCR), quantitative PCR results exhibits dogfish myosin protein is highly expressed in muscle tissue.

Study on the Improvement of Efficiency in Dehydration Process of LNG Liquefaction Plant Using Molecular Sieve (분자체를 이용한 LNG 액화 플랜트 탈수 공정의 효율성 향상에 관한 연구)

  • JONGHWA PARK;DONSANG YU;DAEMYEONG CHO
    • Journal of Hydrogen and New Energy
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    • v.35 no.1
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    • pp.105-113
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    • 2024
  • The natural gas dehydration process plays a central role in liquefying LNG. This study proposes two natural gas dehydration process systems applicable to liquefied natural gas (LNG) liquefaction plants, and compares and analyzes energy optimization measures through simulation. The fuel gas from feed stream (FFF) case, which requires additional equipment for gas circulation, disadvantages are design capacity and increased energy. On the other hand, the end flash gas (EFG) case has advantages such as low initial investment costs and no need for compressors, but has downsides such as increased power energy and the use of gas with different components. According to the process simulation results, the required energy is 33.22 MW for the FFF case and 32.86 MW for the EFG case, confirming 1.1% energy savings per unit time in the EFG case. Therefore, in terms of design pressure, capacity, device configuration, and required energy, the EFG case is relatively advantageous. However, further research is needed on the impact of changes in the composition of regenerated gas on the liquefaction process and the fuel gas system.

Heat Energy Diffusion Analysis in the Gas Sensor Body with the Variation of Drain-Source Electrode Distance (드레인-소스 전극 간극의 변화에 따른 Gas Sensor의 열에너지 확산 해석)

  • Jang, Kyung-Uk
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.30 no.9
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    • pp.589-595
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    • 2017
  • MOS-FET structured gas sensors were manufactured using MWCNTs for application as NOx gas sensors. As the gas sensors need to be heated to facilitate desorption of the gas molecules, heat dispersion plays a key role in boosting the degree of uniformity of molecular desorption. We report the desorption of gas molecules from the sensor at $150^{\circ}C$ for different sensor electrode gaps (30, 60, and $90{\mu}m$). The COMSOL analysis program was used to verify the process of heat dispersion. For heat analysis, structure of FET gas sensor modeling was proceeded. In addition, a property value of the material was used for two-dimensional modeling. To ascertain the degree of heat dispersion by FEM, the governing equations were presented as partial differential equations. The heat analysis revealed that although a large electrode gap is advantageous for effective gas adsorption, consideration of the heat dispersion gradient indicated that the optimal electrode gap for the sensor is $60{\mu}m$.

Biochemical characterization of ferredoxin-NADP+ reductase interaction with flavodoxin in Pseudomonas putida

  • Yeom, Jin-Ki;Park, Woo-Jun
    • BMB Reports
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    • v.45 no.8
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    • pp.476-481
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    • 2012
  • Flavodoxin (Fld) has been demonstrated to bind to ferredoxin-NADP$^+$ reductase A (FprA) in Pseudomonas putida. Two residues ($Phe^{256}$, $Lys^{259}$) of FprA are likely to be important for interacting with Fld based on homology modeling. Site-directed mutagenesis and pH-dependent enzyme kinetics were performed to further examine the role of these residues. The catalytic efficiencies of FprA-$Ala^{259}$ and FprA-$Asp^{259}$ proteins were two-fold lower than those of the wild-type FprA. Homology modeling also strongly suggested that these two residues are important for electron transfer. Thermodynamic properties such as entropy, enthalpy, and heat capacity changes of FprA-$Ala^{259}$ and FprA-$Asp^{259}$ were examined by isothermal titration calorimetry. We demonstrated, for the first time, that $Phe^{256}$ and $Lys^{259}$ are critical residues for the interaction between FprA and Fld. Van der Waals interactions and hydrogen bonding were also more important than ionic interactions for forming the FprA-Fld complex.