• Title/Summary/Keyword: molecular cluster

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Development of Grid Service Based Molecular Docking Application (그리드 서비스 기반 분자 다킹 어플리케이션 개발)

  • Lee, HwaMin;Chin, SungHo;Lee, JongHyuk;Park, Seongbin;Yu, HeonChang
    • The Journal of Korean Association of Computer Education
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    • v.9 no.4
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    • pp.63-74
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    • 2006
  • A molecular docking is thc process of reducing an unmanageable number of compounds to a limited number of compounds for the target of interest by means of computational simulation. And it is one of a large scale scientific application that requires large computing power and data storage capability. Previous applications or software for molecular docking were developed to be run on a supercomputer, a workstation, or a cluster computer. However the virtual screening using a supercomputer has a problem that a supercomputer is very expensive and the virtual screening using a workstation or a cluster-computer requires a long execution time. Thus we propose Grid service based molecular docking application. We designed a resource broker and a data broker for supporting efficient molecular docking service and developed various services for molecular docking.

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Fates of water and salts in non-aqueous solvents for directional solvent extraction desalination: Effects of chemical structures of the solvents

  • Choi, Ohkyung;Kim, Minsup;Cho, Art E.;Choi, Young Chul;Kim, Gyu Dong;Kim, Dooil;Lee, Jae Woo
    • Membrane and Water Treatment
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    • v.10 no.3
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    • pp.207-212
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    • 2019
  • Non-aqueous solvents (NASs) are generally known to be barely miscible, and reactive with polar compounds, such as water. However, water can interact with some NASs, which can be used as a new means for water recovery from saline water. This study explored the fate of water and salt in NAS, when saline water is mixed with NAS. Three amine solvents were selected as NAS. They had the same molecular formula, but were differentiated by their molecular structures, as follows: 1) NAS 'A' having the hydrophilic group ($NH_2$) at the end of the straight carbon chain, 2) NAS 'B' with symmetrical structure and having the hydrophilic group (NH) at the middle of the straight carbon chain, 3) NAS 'C' having the hydrophilic group ($NH_2$) at the end of the straight carbon chain but possessing a hydrophobic ethyl branch in the middle of the structure. In batch experiments, 0.5 M NaCl water was blended with NASs, and then water and salt content in the NAS were individually measured. Water absorption efficiencies by NAS 'B' and 'C' were 3.8 and 10.7%, respectively. However, salt rejection efficiency was 98.9% and 58.2%, respectively. NAS 'A' exhibited a higher water absorption efficiency of 35.6%, despite a worse salt rejection efficiency of 24.7%. Molecular dynamic (MD) simulation showed the different interactions of water and salts with each NAS. NAS 'A' formed lattice structured clusters, with the hydrophilic group located outside, and captured a large numbers of water molecules, together with salt ions, inside the cluster pockets. NAS 'B' formed a planar-shaped cluster, where only some water molecules, but no salt ions, migrated to the NAS cluster. NAS 'C', with an ethyl group branch, formed a cluster shaped similarly to that of 'B'; however, the boundary surface of the cluster looked higher than that of 'C', due to the branch structure in solvent. The MD simulation was helpful for understanding the experimental results for water absorption and salt rejection, by demonstrating the various interactions between water molecules and the salts, with the different NAS types.

Expression, Purification, and Characterization of Iron-Sulfur Cluster Assembly Regulator IscR from Acidithiobacillus ferrooxidans

  • Zeng, Jia;Zhang, Ke;Liu, Jianshe;Qiu, Guanzhou
    • Journal of Microbiology and Biotechnology
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    • v.18 no.10
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    • pp.1672-1677
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    • 2008
  • IscR (iron-sulfur cluster regulator) has been reported to be a repressor of the iscRSUA operon, and in vitro transcription reactions have revealed that IscR has a repressive effect on the iscR promoter in the case of [$Fe_{2}S_{2}$] cluster loading. In the present study, the iscR gene from A. ferrooxidans ATCC 23270 was cloned and successfully expressed in Escherichia coli, and then purified by one-step affinity chromatography to homogeneity. The molecular mass of the IscR was 18 kDa by SDS-PAGE. The optical and EPR spectra results for the recombinant IscR confirmed that an iron-sulfur cluster was correctly inserted into the active site of the protein. However, no [$Fe_{2}S_{2}$] cluster was assembled in apoIscR with ferrous iron and sulfide in vitro. Therefore, the [$Fe_{2}S_{2}$] cluster assembly in IscR in vivo would appear to require scaffold proteins and follow the Isc "AUS" pathway.

Molecular Phylogenetic Classification of Dermatophytes Isolated from Dogs and Cats (개와 고양이 유래 피부사상균의 분자생물학적 계통 분석)

  • Kim, Doo;Jeoung, Seok-Young;Ahn, So-Jeo
    • Journal of Veterinary Clinics
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    • v.23 no.4
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    • pp.405-410
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    • 2006
  • Using internal transcribed spacer 1 (ITS1) region ribosomal DNA sequences from 9 strains of Microsporum canis and 5 strains of Microsporum gypseum isolated from dogs and a cat with dermatophytosis, we demonstrated the mutual phylogenetic relationship of these strains. Nucleotide sequence analysis of the ITS 1 gene fragments from the 9 strains of M canis had the 100% nucleotide sequence similarities and the 5 strains of M gypseum also had the 100% nucleotide sequence similarities. The phylogenetic analysis of the nucleotide sequences of the 9 strains of M canis formed a nested cluster with the reference strains of M canis originating from USA, Australia, Japan, and Europe. M canis were genetically distinct from the other reference strains of Microsporum spp, but M distortum, M equinum, and M. ferrugineum were genetically very close to M canis. M gypseum from a cluster in the phylogenetic tree with M canis as an outgroup. The molecular analysis of ITS 1 genes provided the useful information for the identification of these microsporum species and the understanding of their relationship.

Phylogenetic Relationships of Genera Coprinus and Psathyrella on the Basis of ITS Region Sequences (먹물버섯속(Coprinus)과 눈물버섯속(Psathyrella)의 ITS 영역 염기서열에 의한 계통학적 유연관계 분석)

  • Park, Dong-Suk;Go, Seung-Joo;Kim, Yang-Sup;Seok, Soon-Ja;Ryu, Jin-Chang;Sung, Jae-Mo
    • The Korean Journal of Mycology
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    • v.27 no.4 s.91
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    • pp.274-279
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    • 1999
  • The internal transcribed spacer regions(ITS) of the ribosomal DNA gene repeat from Coprinus and Psathyrella spp. were amplified using polymerase chain reaction (PCR) and sequenced. Sequences from 11 species including Coprinus comatus, C. atramentarius, C. micaceus, C. cinereus, C. rhizophorus, C. radians, C. echinosporus, C. disseminatus, Psathyrella candolleana, P. spadiceogrisea and Stropharia rugosoannulata were compared. The spacer region I and II were $258{\sim}301\;bp\;and\;253{\sim}275\;bp$ in length respectively and partially contained 17S, 5.8S and 25S. The reciprocal homologies of ITS sequences among these strains were in the range of $43.9{\sim}96.0%$. According to the analysis of ITS sequences, Coprinus and Psathyrella spp. were classified into three clusters. Cluster I consisted of Coprinus lagopus, C. cinereus, C. echinosporus, C. rhizophorus, and C. atramentarius. Cluster II comprised C. micaceus, C. radians, C. disseminatus, Psathyrella candolleana, and P. spadiceogrisea. On the other hand C. comatus is in Cluster III with Stropharia rugosoannulata even though this species is belonging to the section Coprinus in morphological aspect. These results suggest that taxonomic position of Psathyrella would better be inculded in genus Coprinus. Coprinus comatus, the type species of Coprinus, gives a doubt on monophyletic evolution and is assumed to be paraphyletic or polyphyletic.

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Geographic Variations of Three Fulvia mutica Populations

  • Kang, Seo-Kyeong;Yoon, Jong-Man
    • The Korean Journal of Malacology
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    • v.29 no.3
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    • pp.163-169
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    • 2013
  • In the present study, the seven primers BION-33, BION-34, BION-37, BION-41, BION-44, BION-45 and BION-42 generated the total number of loci, average number of loci per lane and specific loci in Hongseong, Yeosu and Goheung population of F. mutica, respectively. 7 primers generated 19 specific loci in the Hongseong population, 29.3 in the Yeosu population and 23.1 in the Goheung population, respectively. Especially, the decamer primer BION-37 generated 7 unique loci to each population, which were identifying each population, approximately 700 bp in Hongseong population. In this study, the dendrogram obtained by the seven primers indicates three genetic clusters: cluster 1 (HONGSEONG 01-HONGSEONG 07), cluster 2 (YEOSU 08-YEOSU 14) and cluster 3 (GOHEUNG 15-GOHEUNG 21). Among the twenty one cockles, the shortest genetic distance that displayed significant molecular differences was between individuals 17 and 19 from the Goheung population (genetic distance = 0.051), while the longest genetic distance among the twenty-one cockle individuals that displayed significant molecular differences was between individuals HONGSEONG no. 03 and YEOSU no. 12 (genetic distance = 0.616). Relatively, individuals of YEOSU population were fairly closely related to that of GOHEUNG population. Ultimately, PCR fragments revealed of in this study may be useful as a DNA marker the three geographic populations to distinguish.

Genetic Distances between Two Cultured Penaeid Shrimp (Penaeus chinensis) Populations Determined by PCR Analysis

  • Yoon, Jong-Man
    • Development and Reproduction
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    • v.23 no.2
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    • pp.193-198
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    • 2019
  • Genomic DNA samples were obtained from cultured penaeid shrimp (Penaeus chinensis) individuals such as fresh shrimp population (FSP) and deceased shrimp population (DSP) from Shinan regions in the Korean peninsula. In this study, 233 loci were identified in the FSP shrimp population and 162 in the DSP shrimp population: 33 specific loci (14.2%) in the FSP shrimp population and 42 (25.9%) in the DSP population. A total of 66 (an average of 9.4 per primer) were observed in DSP shrimp population, whereas 55 unique loci to each population (an average of 7.9 per primer) in the FSP shrimp population. The Hierarchical dendrogram extended by the seven oligonucleotides primers indicates three genetic clusters: cluster 1 (FRESH 01, 02, and DECEASED 12, 13, 15, 16, 17, 19, 20, 22) and cluster 2 (FRESH 03, 04, 05, 06, 07, 08, 09, 10, 11, and DECEASED 14, 18, 21). Among the twenty-two shrimp, the shortest genetic distance that exposed significant molecular differences was between individuals 20 and 16 from the DSP shrimp population (genetic distance=0.071), while the longest genetic distance among the twenty-two individuals that established significant molecular differences was between individuals FRESH no. 02 and FRESH no. 04 (genetic distance=0.477). In due course, PCR analysis has revealed the significant genetic distance among two penaeid shrimp populations.

Analysis of Genomic Structure of an Aflatoxin Biosynthesis Homologous Gene Cluster in Aspergillus oryzae RIB Strains

  • Lee, Yun-Hae;Tominaga, Mihoko;Hayashi, Risa;Sakamoto, Kazutoshi;Yamada, Osamu;Akita, Osamu
    • 한국균학회소식:학술대회논문집
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    • 2006.10a
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    • pp.32-44
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    • 2006
  • To investigate non-aflatoxin-production of A. oryzae at the molecular level, an aflatoxin biosynthesis gene homolog cluster of RIB 40 was analyzed. Although most genes in the corresponding cluster exhibited from 97 to 99 % similarity to those of Aspergillus flavus, three genes shared 93 % similarity or less. In addition, although slight expression of aflR, positive transcriptional regulator gene, was detected in some A. oryzae strains having seven aflatoxin biosynthesis homologous genes, other genes related to aflatoxin production were not detected. RIB strains were mainly divided into group 1, having seven aflatoxin biosynthesis homologous genes (aflT, nor-i, aflR, norA, avnA, verB, and vbs), and group 2, having three homologous (avnA, verB, and vbs). Partial aflatoxin homologous gene cluster of RIB62 from group 2 was sequenced and compared with that of RIB40 from group 1. RIB62 showed a large deletion upstream of ver-1 with more than half of the aflatoxin homologous gene cluster missing including aflR, a positive transcriptional regulatory gene. Adjacent to the deletion of the aflatoxin homologous gene cluster, RIB62 has a unique sequence of about 8kb and a telomere. Southern analysis of A. oryzae RIB strains with four kinds of probe derived from the unique sequence of RIB62 showed that all group 2 strains have identical hybridizing signals. Polymerase chain reaction with specific primer set designed to amplify the junction between ver-1 and the unique sequence of RIB62 resulted in the same size of DNA fragment only from group 2 strains. Based on these results, we developed a useful genetic tool that distinguishes A. oryzae group 2 strains from the other groups' strains and propose that it might have differentiated from the ancestral strains due to chromosomal breakage.

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