• Title/Summary/Keyword: Molecular Structure

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Structure-activity relationships of cecropin-like peptides and their interactions with phospholipid membrane

  • Lee, Eunjung;Jeong, Ki-Woong;Lee, Juho;Shin, Areum;Kim, Jin-Kyoung;Lee, Juneyoung;Lee, Dong Gun;Kim, Yangmee
    • BMB Reports
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    • 제46권5호
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    • pp.282-287
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    • 2013
  • Cecropin A and papiliocin are novel 37-residue cecropin-like antimicrobial peptides isolated from insect. We have confirmed that papiliocin possess high bacterial cell selectivity and has an ${\alpha}$-helical structure from $Lys^3$ to $Lys^{21}$ and from $Ala^{25}$ to $Val^{35}$, linked by a hinge region. In this study, we demonstrated that both peptides showed high antimicrobial activities against multi-drug resistant Gram negative bacteria as well as fungi. Interactions between these cecropin-like peptides and phospholipid membrane were studied using CD, dye leakage experiments, and NMR experiments, showing that both peptides have strong permeabilizing activities against bacterial cell membranes and fungal membranes as well as $Trp^2$ and $Phe^5$ at the N-terminal helix play an important role in attracting cecropin-like peptides to the negatively charged bacterial cell membrane. Cecropin-like peptides can be potent peptide antibiotics against multi-drug resistant Gram negative bacteria and fungi.

Crystal Structure of cis-(Malonato)[(4R,5R)-4,5-bis(Aminomethyl)-2-Isopropyl-1,3-Dioxolane]Platinum(II), A Potent Anticancer Agent

  • Cho, Sang-Woo;Yongkee Cho;Kim, Dai-Kee;Wanchul Shin
    • 한국결정학회지
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    • 제11권1호
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    • pp.22-27
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    • 2000
  • The structure of cis-(malonato)[(4R,5R)-4,5-bis(aminomethyl)-2-isopropyl-1,3-dioxolane]platinum(II) with a potent anticancer activity has been determined by the X-ray crystallographic method. Crystal data are as follows: Pt(C/sub 11/H/sub 20/N₂O/sub 6/), M/sub 4/=471.38, monoclinic, P2₁, a=7.112(1), b=33.615(3), c=7.135(1)Å, β=116.80(1)°, V=1522.6(3)Å, and Z=4. The two independent molecules with very similar structures are approximately related by pseudo two-fold screw axis symmetry, which makes the monolinic cell look like the orthorhombic cell with one molecule in the asymmetric unit and space group C222₁. The crystal packing mode is similar to that of the analogue with the dimethyl substituents instead of the isopropyl group. The Pt atom is coordinate to two O and two N atoms in a square planar structure. The six-membered chelate ring in the leaving ligand assumes a conformation intermediate between the half chair and the boat forms. The seven-membered ring in the carrier ligand assumes a twist-chair conformation and the oxolane ring assumes an envelope conformation. Crystal packing consists of the extensive hydrogen-bonding network in the two-dimensional molecular layers and weak van der Waals interactions between these layers.

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A Molecular Dynamics Simulation on the Self-assembly of ABC Triblock Copolymers.3. Effects of Block Composition in Asymmetric Triblock Copolymers

  • Ko, Min-Jae;Kim, Seung-Hyun;Jo, Won-Ho
    • Fibers and Polymers
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    • 제4권1호
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    • pp.15-19
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    • 2003
  • The self-assembly of asymmetric ABC triblock copolymers in the ordered structure is investigated using an isothermal-isobaric molecular dynamics simulation. Unlike symmetric A BC triblock copolymers, more fascinating mophologies are observed in asymmetric ones because of a larger difference of incompatibility between the components. Various modes of self-assembly in assymmetric ABC triblock copolymers are also observed depending on the block composition. When the composition of block A Is changed from 0.125: to 0.25 at the same $f_B$ : 0.25, the morphological transition from the “cylinder in cylinder” to “cylinders at cylinder” structure is observed in the simulation. In the case of ABC triblocks with $f_B$=0.5, a lamellar-type structure is changed to a cylinder-type structure with increasing the length of block A. When the midblock length increases further to $f_B$=0.625, the “spheres on cylinder” structure is observed in both the $A_{10}$$B_{50}$$C_{20}$ and $A_{20}$$B_{50}$$C_{10}$ triblocks. From these results, the phase diagram of ABC triblock copolymers can be constructed.

Crystal Structure of the Metallo-Endoribonuclease YbeY from Staphylococcus aureus

  • Jinwook Lee;Inseong Jo;Ae-Ran Kwon;Nam-Chul Ha
    • Journal of Microbiology and Biotechnology
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    • 제33권1호
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    • pp.28-34
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    • 2023
  • Endoribonuclease YbeY is specific to the single-stranded RNA of ribosomal RNAs and small RNAs. This enzyme is essential for the maturation and quality control of ribosomal RNA in a wide range of bacteria and for virulence in some pathogenic bacteria. In this study, we determined the crystal structure of YbeY from Staphylococcus aureus at a resolution of 1.9 Å in the presence of zinc chloride. The structure showed a zinc ion at the active site and two molecules of tricarboxylic acid citrate, which were also derived from the crystallization conditions. Our structure showed the zinc ionbound local environment at the molecular level for the first time. Molecular comparisons were performed between the carboxylic moieties of citrate and the phosphate moiety of the RNA backbone, and a model of YbeY in complex with a single strand of RNA was subsequently constructed. Our findings provide molecular insights into how the YbeY enzyme recognizes singlestranded RNA in bacteria.

분산염료 분자구조에 따른 PET-PU blend의 염색성 (Dyeing properties of PET-PU according to molecular structure of disperse dye)

  • 박종호;이종렬;최연지;이주은;김성동
    • 한국염색가공학회:학술대회논문집
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    • 한국염색가공학회 2008년도 제38차 학술발표대회
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    • pp.80-82
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    • 2008
  • The distributions of 3 disperse dyes with different molecular structures among polyurethane (PU) and polyester (PET) in dyeing PET-PU blend and which dye structure contaminated less PU portion were studied. The amounts of dyes left substrates after reduction clearing and washing were measured to prove which dye structure had an effect on improving washing fastness. Disperse dye with high molecular weight showed similar distribution onto PU and polyester by dying both substrates with similar rate and less contamination to polyurethane while other dyes distributed to PU faster than to PET had.

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Effusion Cell 방식에 의한 <111> 결정구조의 Au 박막의 제작 (Au Thin Film Fabrication of <111> Crystal Structure by Effusion Cell Process)

  • 표경수;김강대;김용규;송정근
    • 대한전자공학회:학술대회논문집
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    • 대한전자공학회 2004년도 하계종합학술대회 논문집(2)
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    • pp.383-386
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    • 2004
  • The one of important requisites for fabricating molecular electronic device is the single crystal direction of bottom substrate nowadays. [1,2]. We obtain the optimum SAM result when the Au crystal is <111> structure for Self-Assembled molecular. To get the <111> crystal Au, we generally repeat heating and cooling course after evaporating Au [3]. However, we can fabricate <111> crystal Av thin film except post treatment because we simultaneously evaporate and anneal using Effusion Cell. In this paper, we study on thin film growth of <111> crystal Au as bottom electrode which is essential for Self-Assembled molecular by Effusion Cell and analyze crystal structure, thickness, surface conductivity and so on as each process condition.

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A Study on the Three Dimensional Structure of Soybean Bowman-Birk Protease Isoinhibitor-DII Using Computer Aided Molecular Modeling

  • Lim, Yoong-Ho;Oh, Mi-Na;Kim, Su-Il
    • Applied Biological Chemistry
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    • 제41권8호
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    • pp.563-567
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    • 1998
  • Computer aided molecular modeling can help to predict the three dimensional structure of the polypeptide without the sample. The study on soybean Bowman-Birk protease inhibitor (SBI) is valuable, because it has been recently known that SBI possesses anticarcinogenic activities and immune-stimulating properties. SBI has several isoinhibitors, whose isolation and characterization were reported in 1990. Among these, DII inhibits trypsin only. The different inhibitory specificities cannot be explained only by their different primary sequences, but is possible with further assistance by the study on their different three dimensional structures. The study on the three dimensional structure of DII using homology method is reported in this paper.

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Bioinformatic approaches for the structure and function of membrane proteins

  • Nam, Hyun-Jun;Jeon, Jou-Hyun;Kim, Sang-Uk
    • BMB Reports
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    • 제42권11호
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    • pp.697-704
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    • 2009
  • Membrane proteins play important roles in the biology of the cell, including intercellular communication and molecular transport. Their well-established importance notwithstanding, the high-resolution structures of membrane proteins remain elusive due to difficulties in protein expression, purification and crystallization. Thus, accurate prediction of membrane protein topology can increase the understanding of membrane protein function. Here, we provide a brief review of the diverse computational methods for predicting membrane protein structure and function, including recent progress and essential bioinformatics tools. Our hope is that this review will be instructive to users studying membrane protein biology in their choice of appropriate bioinformatics methods.

메로시아닌 색소의 J-회합체 ; 형성과 열.화학적인 처리에 의한 변화 (J-aggregates of Merocyanine Dye : formation and structural change on chemical and thermal treatments)

  • 신훈규;권영수
    • 대한전기학회:학술대회논문집
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    • 대한전기학회 1998년도 하계학술대회 논문집 D
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    • pp.1398-1400
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    • 1998
  • The physical properties of the LB films with merocyanine dyes have been published and attract attention due to the possibility of molecular structure control. The evaluation of the thin films was focused for the purpose of molecular structure control. The molecular structure in the case of the thin films with dyes can be examine by optical absorption spectra measurements. In the case of optical absorption spectra of the LB films by the heat treatment at $70^{\circ}C$ in the air, both of the shifted absorption bands decay and a monomer absorption peak of about 530 nm appears instead. And, the formation and dissociation of J-aggregates, anisotropic behavior was no longer observed in the heat treated merocyanine dyes LB films. In the results, study of the merocyanine dyes LB films using optical absorption spectra would an interesting problem of absorption peak shifts and mixed components.

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Influence of Polycondensation Type on Structure of Resorcinol Formaldehyde Resin Studied by Molecular Simulation

  • Park, Sung-Seen
    • Macromolecular Research
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    • 제8권3호
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    • pp.125-130
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    • 2000
  • Resorcinol formaldehyde resins are synthesized by polycondensation of resorcinol with formal-dehyde and have various structures by the condensation type. The influence of polycondensation type on the stability and structure of the resorcinol formaldehyde resin was studied by molecular mechanics and molecular dynamics. The resins formed by 2,6-polycondensation and 4,6-polycondensationwith head-to-tail orientations have structures of intramolecular hydrogen bonds between 1-hydroxyl groups and between outer hydroxyl groups of the adjacent resorcinols, respectively. The resin formed by 2,6-polycon-densation with head-to-head orientation has a structure that inner hydroxyl groups cluster in the center of the molecule. Energetical stability of the resin is affected by both the intramolecular hydrogen bonds and the steric' hindrance by phenyl group.

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