Search results for: transcription factor binding site.

Authors: T. Mahalakshmi, Aswathi B. L., Achuthsankar S. Nair

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Transcription factors are a group of proteins that helps for interpreting the genetic information in DNA. Protein-protein interactions play a major role in the execution of key biological functions of a cell. These interactions are represented in the form of a graph with nodes and edges. Studies have showed that some nodes have high degree of connectivity and such nodes, known as hub nodes, are the inevitable parts of the network. In the present paper a method is proposed to identify hub transcription factor proteins using sequence information. On a complete data set of transcription factor proteins available from the APID database, the proposed method showed an accuracy of 77%, sensitivity of 79% and specificity of 76%.

Keywords: Transcription Factor Proteins, Hub Proteins, Shannon Index, Transfer Free Energy to Surface (TFES).

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Authors: Yi-Zhong Weng, Chien-Kang Huang, Yu-Feng Huang, Chi-Yuan Yu, Darby Tien-Hao Chang

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Search for a tertiary substructure that geometrically matches the 3D pattern of the binding site of a well-studied protein provides a solution to predict protein functions. In our previous work, a web server has been built to predict protein-ligand binding sites based on automatically extracted templates. However, a drawback of such templates is that the web server was prone to resulting in many false positive matches. In this study, we present a sequence-order constraint to reduce the false positive matches of using automatically extracted templates to predict protein-ligand binding sites. The binding site predictor comprises i) an automatically constructed template library and ii) a local structure alignment algorithm for querying the library. The sequence-order constraint is employed to identify the inconsistency between the local regions of the query protein and the templates. Experimental results reveal that the sequence-order constraint can largely reduce the false positive matches and is effective for template-based binding site prediction.

Keywords: Protein structure, binding site, functional prediction

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Authors: Assyl Bari, Olga Berillo, Saltanat Orazova, Anatoliy Ivashchenko

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Among all microRNAs (miRNAs) in 12 plant species investigated in this study, only miR398 targeted the copper chaperone for superoxide dismutase (CCS). The nucleotide sequences of miRNA binding sites were located in the mRNA protein-coding sequence (CDS) and were highly homologous. These binding sites in CCS mRNA encoded a conservative GDLGTL hexapeptide. The binding sites for miR398 in the CDS of superoxide dismutase 1 mRNA encoded GDLGN pentapeptide. The conservative miR398 binding site located in the CDS of superoxide dismutase 2 mRNA encoded the GDLGNI hexapeptide. The miR398 binding site in the CDS of superoxide dismutase 3 mRNA encoded the GDLGNI or GDLGNV hexapeptide. Gene expression of the entire superoxide dismutase family in the studied plant species was regulated only by miR398. All members of the miR398 family, i.e. miR398a,b,c were connected to one site for each CuZnSOD and chaperone mRNA.

Keywords: MicroRNA, mRNA, plant, superoxide dismutase.

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Authors: Darby Tien-Hao Chang, Guan-Yu Shiu, You-Jie Sun

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Various cis-regulatory module (CRM) predictors have been proposed in the last decade. Several well-established CRM predictors adopted different categories of prediction strategies, including window clustering, probabilistic modeling and phylogenetic footprinting. Appropriate integration of them has a potential to achieve high quality CRM prediction. This study analyzed four existing CRM predictors (ClusterBuster, MSCAN, CisModule and MultiModule) to seek a predictor combination that delivers a higher accuracy than individual CRM predictors. 465 CRMs across 140 Drosophila melanogaster genes from the RED fly database were used to evaluate the integrated CRM predictor proposed in this study. The results show that four predictor combinations achieved superior performance than the best individual CRM predictor.

Keywords: Cis-regulatory module, transcription factor binding site.

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Authors: M. Michael Gromiha, Kiyonobu Yokota, Kazuhiko Fukui

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We have developed an energy based approach for identifying the binding sites and important residues for binding in protein-protein complexes. We found that the residues and residuepairs with charged and aromatic side chains are important for binding. These residues influence to form cation-¤Ç, electrostatic and aromatic interactions. Our observation has been verified with the experimental binding specificity of protein-protein complexes and found good agreement with experiments. The analysis on surrounding hydrophobicity reveals that the binding residues are less hydrophobic than non-binding sites, which suggests that the hydrophobic core are important for folding and stability whereas the surface seeking residues play a critical role in binding. Further, the propensity of residues in the binding sites of receptors and ligands, number of medium and long-range contacts, and influence of neighboring residues will be discussed.

Keywords: Protein-protein interactions, energy based approach;binding sites, propensity, long-range contacts, hydrophobicity

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Authors: Nadezhda M. Usmanova, Nikolai V. Tomilin

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Mammalian genomes contain large number of retroelements (SINEs, LINEs and LTRs) which could affect expression of protein coding genes through associated transcription factor binding sites (TFBS). Activity of the retroelement-associated TFBS in many genes is confirmed experimentally but their global functional impact remains unclear. Human SINEs (Alu repeats) and mouse SINEs (B1 and B2 repeats) are known to be clustered in GCrich gene rich genome segments consistent with the view that they can contribute to regulation of gene expression. We have shown earlier that Alu are involved in formation of cis-regulatory modules (clusters of TFBS) in human promoters, and other authors reported that Alu located near promoter CpG islands have an increased frequency of CpG dinucleotides suggesting that these Alu are undermethylated. Human Alu and mouse B1/B2 elements have an internal bipartite promoter for RNA polymerase III containing conserved sequence motif called B-box which can bind basal transcription complex TFIIIC. It has been recently shown that TFIIIC binding to B-box leads to formation of a boundary which limits spread of repressive chromatin modifications in S. pombe. SINEassociated B-boxes may have similar function but conservation of TFIIIC binding sites in SINEs located near mammalian promoters has not been studied earlier. Here we analysed abundance and distribution of retroelements (SINEs, LINEs and LTRs) in annotated sequences of the Database of mammalian transcription start sites (DBTSS). Fractions of SINEs in human and mouse promoters are slightly lower than in all genome but >40% of human and mouse promoters contain Alu or B1/B2 elements within -1000 to +200 bp interval relative to transcription start site (TSS). Most of these SINEs is associated with distal segments of promoters (-1000 to -200 bp relative to TSS) indicating that their insertion at distances >200 bp upstream of TSS is tolerated during evolution. Distribution of SINEs in promoters correlates negatively with the distribution of CpG sequences. Using analysis of abundance of 12-mer motifs from the B1 and Alu consensus sequences in genome and DBTSS it has been confirmed that some subsegments of Alu and B1 elements are poorly conserved which depends in part on the presence of CpG dinucleotides. One of these CpG-containing subsegments in B1 elements overlaps with SINE-associated B-box and it shows better conservation in DBTSS compared to genomic sequences. It has been also studied conservation in DBTSS and genome of the B-box containing segments of old (AluJ, AluS) and young (AluY) Alu repeats and found that CpG sequence of the B-box of old Alu is better conserved in DBTSS than in genome. This indicates that Bbox- associated CpGs in promoters are better protected from methylation and mutation than B-box-associated CpGs in genomic SINEs. These results are consistent with the view that potential TFIIIC binding motifs in SINEs associated with human and mouse promoters may be functionally important. These motifs may protect promoters from repressive histone modifications which spread from adjacent sequences. This can potentially explain well known clustering of SINEs in GC-rich gene rich genome compartments and existence of unmethylated CpG islands.

Keywords: Retroelement, promoter, CpG island, DNAmethylation.

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Authors: W. Abu Rayyan, A. Singh, A. M. Al-Jaafreh, W. Abu Dayyih, M. Bustami, S. Salem, N. Seder, K. Schröppel

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Hyphal growth and the transcriptional regulation to the host environment are key issues during the pathogenesis of C. albicans. Tec1p is the C. albicans homolog of a TEA transcription factor family, which share a conserved DNA-binding TEA domain in their N-terminal. In order to define a structure-function relationship of the C. albicans Tec1p protein, we constructed several mutations on the N terminal, C terminal or in the TEA binding domain itself by homologous recombination technology. The modifications in the open reading frame of TEC1 were tested for reconstitution of the morphogenetic development of the tec1/tec1 mutant strain CaAS12. Mutation in the TEA consensus sequence did not confer transition to hyphae whereas the reconstitution of the full-length Tec1p has reconstituted hyphal development. A deletion in one of glutamine-rich regions either in the Tec1p N-terminal or the C-terminal in regions of 53-212 or 637–744 aa, respectively, did not restore morphological development in mutant CaAS12 strain. Whereas, the reconstitution with Tec1p mutants other than the glutamate-rich region has restored the morphogenetic switch. Additionally, the deletion of the glutamine-rich region has attenuated the invasive growth and the heat shock resistance of C. albicans. In conclusion, we show that a glutamine-rich region of Tec1p is essential for the hyphal development and mediating adaptation to the host environment of C. albicans.

Keywords: Candida albicans, transcription factor, TEA domain, hyphal formation, morphogenetic development, TEC1, Tet-induced.

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Authors: Jihyung Kim, Taejin Kim, Sungho Park, Jun-Dong Cho

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A conventional binding method for low power in a high-level synthesis mainly focuses on finding an optimal binding for an assumed input data, and obtains only one binding table. In this paper, we show that a binding method which uses multiple binding tables gets better solution compared with the conventional methods which use a single binding table, and propose a dynamic bus binding scheme for low power using multiple binding tables. The proposed method finds multiple binding tables for the proper partitions of an input data, and switches binding tables dynamically to produce the minimum total switching activity. Experimental result shows that the proposed method obtains a binding solution having 12.6-28.9% smaller total switching activity compared with the conventional methods.

Keywords: low power, bus binding, switching activity, multiplebinding tables

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Authors: Sizhong Zhou, Yang Xu

Abstract:

A graph G is fractional k-covered if for each edge e of G, there exists a fractional k-factor h, such that h(e) = 1. If k = 2, then a fractional k-covered graph is called a fractional 2-covered graph. The binding number bind(G) is defined as follows, bind(G) = min{|NG(X)| |X| : ├ÿ = X Ôèå V (G),NG(X) = V (G)}. In this paper, it is proved that G is fractional 2-covered if δ(G) ≥ 4 and bind(G) > 5 3 .

Keywords: graph, binding number, fractional k-factor, fractional k-covered graph.

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Authors: Ching-Wei Tsai, Chih-I Liu, Ruoh-Chyu Ruaana

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A new strategy for oriented immobilization of proteins was proposed. The strategy contains two steps. The first step is to search for a docking site away from the active site on the protein surface. The second step is trying to find a ligand that is able to grasp the targeted site of the protein. To avoid ligand binding to the active site of protein, the targeted docking site is selected to own opposite charges to those near the active site. To enhance the ligand-protein binding, both hydrophobic and electrostatic interactions need to be included. The targeted docking site should therefore contain hydrophobic amino acids. The ligand is then selected through the help of molecular docking simulations. The enzyme α-amylase derived from Aspergillus oryzae (TAKA) was taken as an example for oriented immobilization. The active site of TAKA is surrounded by negatively charged amino acids. All the possible hydrophobic sites on the surface of TAKA were evaluated by the free energy estimation through benzene docking. A hydrophobic site on the opposite side of TAKA-s active site was found to be positive in net charges. A possible ligand, 3,3-,4,4- – Biphenyltetra- carboxylic acid (BPTA), was found to catch TAKA by the designated docking site. Then, the BPTA molecules were grafted onto silica gels and measured the affinity of TAKA adsorption and the specific activity of thereby immobilized enzymes. It was found that TAKA had a dissociation constant as low as 7.0×10-6 M toward the ligand BPTA on silica gel. The increase in ionic strength has little effect on the adsorption of TAKA, which indicated the existence of hydrophobic interaction between ligands and proteins. The specific activity of the immobilized TAKA was compared with the randomly adsorbed TAKA on primary amine containing silica gel. It was found that the orderly immobilized TAKA owns a specific activity twice as high as the one randomly adsorbed by ionic interaction.

Keywords: Protein Oriented immobilization, Molecular docking, ligand design, surface modification.

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Authors: Jihyung Kim, Taejin Kim, Sungho Park, Jun-Dong Cho

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In this paper, we address the problem of reducing the switching activity (SA) in on-chip buses through the use of a bus binding technique in high-level synthesis. While many binding techniques to reduce the SA exist, we present yet another technique for further reducing the switching activity. Our proposed method combines bus binding and data sequence reordering to explore a wider solution space. The problem is formulated as a multiple traveling salesman problem and solved using simulated annealing technique. The experimental results revealed that a binding solution obtained with the proposed method reduces 5.6-27.2% (18.0% on average) and 2.6-12.7% (6.8% on average) of the switching activity when compared with conventional binding-only and hybrid binding-encoding methods, respectively.

Keywords: low power, bus binding, switching activity, multiple traveling salesman problem, data sequence reordering

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Authors: Yi-Ping Fang, Yi-Ting Wong

Abstract:

Transcription factor p53 has a powerful tumor suppressing function that is associated with many cancers. However, p53 of the molecular weight was higher make the limitation across to skin or cell membrane. Thymidine dinucleotide (pTT), an oligonucleotide, can activate the p53 transcription factor. pTT is a hydrophilic and negative charge oligonucleotide, which delivery in to cell membrane need an appropriate carrier. The aim of this study was to improve the bioavailability of the nucleotide fragment, thymidine dinucleotide (pTT), using elasic liposome carriers to deliver the drug into the skin. The study demonstrate that dioleoylphosphocholine (DOPC) incorporated with sodium cholate at molar ratio 1:1 can archived the particle size about 220 nm. This elastic liposome could penetration through skin from stratum corneum to whole epidermis by confocal laser scanning microscopy (CLSM). Moreover, we observed the the slight increase in generation of p53 by western blot.

Keywords: Elastic liposome, Tymidine dinucleotide, p53, Topical delivery

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Authors: A. Nusrath Unissa, Sameer Hassan, Luke Elizabeth Hanna

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Altered drug binding may be an important factor in isoniazid (INH) resistance, rather than major changes in the enzyme’s activity as a catalase or peroxidase (KatG). The identification of structural or functional defects in the mutant KatGs responsible for INH resistance remains as an area to be explored. In this connection, the differences in the binding affinity between wild-type (WT) and mutants of KatG were investigated, through the generation of three mutants of KatG, Ser315Thr [S315T], Ser315Asn [S315N], Ser315Arg [S315R] and a WT [S315]) with the help of software-MODELLER. The mutants were docked with INH using the software-GOLD. The affinity is lower for WT than mutant, suggesting the tight binding of INH with the mutant protein compared to WT type. These models provide the in silico evidence for the binding interaction of KatG with INH and implicate the basis for rationalization of INH resistance in naturally occurring KatG mutant strains of Mycobacterium tuberculosis.

Keywords: Mycobacterium tuberculosis, KatG, INH resistance, Mutants, Modeling, Docking.

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Authors: R. S. A. Nesbitt, J. Macione, A. Debroy, S. P. Kotha

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Bones are dynamic and responsive organs, they regulate their strength and mass according to the loads which they are subjected. Because, the Wnt/β-catenin pathway has profound effects on the regulation of bone mass, we hypothesized that mechanical loading of bone cells stimulates Wnt/β-catenin signaling, which results in the generation of new bone mass. Mechanical loading triggers the secretion of the Wnt molecule, which after binding to transmembrane proteins, causes GSK-3β (Glycogen synthase kinase 3 beta) to cease the phosphorylation of β-catenin. β-catenin accumulation in the cytoplasm, followed by its transport into the nucleus, binding to transcription factors (TCF/LEF) that initiate transcription of genes related to bone formation. To test this hypothesis, we used TOPGAL (Tcf Optimal Promoter β-galactosidase) mice in an experiment in which cyclic loads were applied to the forearm. TOPGAL mice are reporters for cells effected by the Wnt/β-catenin signaling pathway. TOPGAL mice are genetically engineered mice in which transcriptional activation of β- catenin, results in the production of an enzyme, β-galactosidase. The presence of this enzyme allows us to localize transcriptional activation of β-catenin to individual cells, thereby, allowing us to quantify the effects that mechanical loading has on the Wnt/β-catenin pathway and new bone formation. The ulnae of loaded TOPGAL mice were excised and transverse slices along different parts of the ulnar shaft were assayed for the presence of β-galactosidase. Our results indicate that loading increases β-catenin transcriptional activity in regions where this pathway is already primed (i.e. where basal activity is already higher) in a load magnitude dependent manner. Further experiments are needed to determine the temporal and spatial activation of this signaling in relation to bone formation.

Keywords: Bone Resorption and Formation, Mechanical Loading of Bone, Wnt Signaling Pathway & β-catenin.

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Authors: A. Żebrowska, A. Kochańska-Dziurowicz, A. Stanjek-Cichoracka

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We investigated the response of testosterone (T), growth hormone (GH), cortisol (C), steroid hormone binding globulin (SHBG), insulin-like growth factor (IGF-1), insulin-like growth factor binding protein-3 (IGFBP-3), and some anaboliccatabolic indexes, i.e.: T/C, T/SHBG, and IGF-1/IGFBP-3 to maximal exercise in endurance-trained athletes (TREN) and untrained subjects (CG). The baseline concentration of IGF-1 was higher in athletes (TREN) when compared to the CG (p<0.05). The GH concentration and GH/IGF-1 ratio increased after exercise in all subjects compared to respective values at rest. The resting IGF- 1/IGFBP-3 ratio was significantly higher in athletes. The maximal exercise test induced an increase in post-exercise T/SHGB ratio in athletes compared to CG (p<0.05). These results indicate that elevation of baseline serum IGF-1/IGFBP-3 and T/SHGB ratio after exercise might suggest that free fractions of these hormones may act as a potent stimulant of muscle hypertrophy in trained endurance athletes.

Keywords: anabolic hormones, endurance training, exercise, growth factors

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Authors: Olga A. Berillo, Assel S. Issabekova, Anatoly T. Ivashchenko

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MiRNAs participate in gene regulation of translation. Some studies have investigated the interactions between genes and intragenic miRNAs. It is important to study the miRNA binding sites of genes involved in carcinogenesis. RNAHybrid 2.1 and ERNAhybrid programmes were used to compute the hybridization free energy of miRNA binding sites. Of these 54 mRNAs, 22.6%, 37.7%, and 39.7% of miRNA binding sites were present in the 5'UTRs, CDSs, and 3'UTRs, respectively. The density of the binding sites for miRNAs in the 5'UTR ranged from 1.6 to 43.2 times and from 1.8 to 8.0 times greater than in the CDS and 3'UTR, respectively. Three types of miRNA interactions with mRNAs have been revealed: 5'- dominant canonical, 3'-compensatory, and complementary binding sites. MiRNAs regulate gene expression, and information on the interactions between miRNAs and mRNAs could be useful in molecular medicine. We recommend that newly described sites undergo validation by experimental investigation.

Keywords: Exon, intron, miRNA, oncogene.

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Authors: Olga A. Berillo, Gaukhar K. Baidildinova, Аnatoliy Т. Ivashchenko

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Tumour suppressors are key participants in the prevention of cancer. Regulation of their expression through miRNAs is important for comprehensive translation inhibition of tumour suppressors and elucidation of carcinogenesis mechanisms. We studies the possibility of 1521 miRNAs to bind with 873 mRNAs of human tumour suppressors using RNAHybrid 2.1 and ERNAhybrid programmes. Only 978 miRNAs were found to be translational regulators of 812 mRNAs, and 61 mRNAs did not have any miRNA binding sites. Additionally, 45.9% of all miRNA binding sites were located in coding sequences (CDSs), 33.8% were located in 3' untranslated region (UTR), and 20.3% were located in the 5'UTR. MiRNAs binding with more than 50 target mRNAs and mRNAs binding with several miRNAs were selected. Hsa-miR-5096 had 15 perfectly complementary binding sites with mRNAs of 14 tumour suppressors. These newly indentified miRNA binding sites can be used in the development of medicines (anti-sense therapies) for cancer treatment.

Keywords: Exonic miRNA, intergenic miRNA, intronic miRNA, tumor suppressor.

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Authors: Nasyairi Mat Nasir, Zulhabri Ismail, Faridah Ismail, Sharifah Nur Aina Syed Alwee, Masnizan Che Mat

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The utilisation of Industrial Building System (IBS) in construction industry will lead to a safe site condition since minimum numbers of workers are required to be on-site, timely material delivery, systematic component storage, reduction of construction material and waste. These matters are being promoted in the Construction Industry Master Plan (CIMP 2006-2015). However, the enabling factors of IBS that will foster a safer working environment are indefinite; on that basis a research has been conducted. The purpose of this paper is to discuss and identify the relevant factors towards safety improvement for IBS. A quantitative research by way of questionnaire surveys have been conducted to 314 construction companies. The target group was Grade 5 to Grade 7 contractors registered with Construction Industry Development Board (CIDB) which specialise in IBS. The findings disclosed seven factors linked to the safety improvement of IBS construction site in Malaysia. The factors were historical, economic, psychological, technical, procedural, organisational and the environmental factors. From the findings, a psychological factor ranked as the highest and most crucial factor contributing to safer IBS construction site. The psychological factor included the self-awareness and influences from workmates behaviour. Followed by organisational factors, where project management style will encourage the safety efforts. From the procedural factors, it was also found that training was one of the significant factors to improve safety culture of IBS construction site. Another important finding that formed as a part of the environmental factor was storage of IBS components, in which proper planning of the layout would able to contribute to a safer site condition. To conclude, in order to improve safety of IBS construction site, a welltrained and skilled workers are required for IBS projects, thus proper training is permissible and should be emphasised.

Keywords: Enabling Factors, Industrialised Building System, Safety Improvement.

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Authors: Jihyung Kim, Taejin Kim, Sungho Park, Jun-Dong Cho

Abstract:

In this paper, the problem of reducing switching activity in on-chip buses at the stage of high-level synthesis is considered, and a high-level low power bus binding based on dynamic bit reordering is proposed. Whereas conventional methods use a fixed bit ordering between variables within a bus, the proposed method switches a bit ordering dynamically to obtain a switching activity reduction. As a result, the proposed method finds a binding solution with a smaller value of total switching activity (TSA). Experimental result shows that the proposed method obtains a binding solution having 12.0-34.9% smaller TSA compared with the conventional methods.

Keywords: bit reordering, bus binding, low power, switching activity matrix

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Authors: S. Ashrafpour, T. Tohidi Moghadam, B. Ranjbar

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Identifying the nature of protein-nanoparticle interactions and favored binding sites is an important issue in functional characterization of biomolecules and their physiological responses. Herein, interaction of silver nanoparticles with lysozyme as a model protein has been monitored via fluorescence spectroscopy. Formation of complex between the biomolecule and silver nanoparticles (AgNPs) induced a steady state reduction in the fluorescence intensity of protein at different concentrations of nanoparticles. Tryptophan fluorescence quenching spectra suggested that silver nanoparticles act as a foreign quencher, approaching the protein via this residue. Analysis of the Stern-Volmer plot showed quenching constant of 3.73 μM−1. Moreover, a single binding site in lysozyme is suggested to play role during interaction with AgNPs, having low affinity of binding compared to gold nanoparticles. Unfolding studies of lysozyme showed that complex of lysozyme- AgNPs has not undergone structural perturbations compared to the bare protein. Results of this effort will pave the way for utilization of sensitive spectroscopic techniques for rational design of nanobiomaterials in biomedical applications.

Keywords: Nanocarrier, Nanoparticles, Surface Plasmon Resonance, Quenching Fluorescence.

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Authors: Chiu-Wen Chen, Chih-Feng Chen, Cheng-Di Dong

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The distribution, enrichment, and accumulation of zinc (Zn) in the sediments of Kaohsiung Ocean Disposal Site (KODS), Taiwan were investigated. Sediment samples from two outer disposal site stations and nine disposed stations in the KODS were collected per quarterly in 2009 and characterized for Zn, aluminum, organic matter, and grain size. Results showed that the mean Zn concentrations varied from 48 mg/kg to 456 mg/kg. Results from the enrichment factor (EF) and geo-accumulation index (Igeo) analyses imply that the sediments collected from the KODS can be characterized between moderate and moderately severe degree enrichment and between none and none to medium accumulation of Zn, respectively. However, results of potential ecological risk index indicate that the sediment has low ecological potential risk. The EF, Igeo, and Zn concentrations at the disposed stations were slightly higher than those at outer disposal site. This indicated that the disposed area centers may be subjected to the disposal impaction of harbor dredged sediments.

Keywords: ocean dispose; zinc; enrichment factor; potential ecological risk index.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

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Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

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Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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Authors: Jafar Ahmadi, Nafiseh Noormohammadi, Sedigheh Fabriki Ourang

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GRF, Growth regulating factor, genes encode a novel class of plant-specific transcription factors. The GRF proteins play a role in the regulation of cell numbers in young and growing tissues and may act as transcription activations in growth and development of plants. Identification of GRF genes and their expression are important in plants to performance of the growth and development of various organs. In this study, to better understanding the structural and functional differences of GRFs family, 45 GRF proteins sequences in A. thaliana, Z. mays, O. sativa, B. napus, B. rapa, H. vulgare and S. bicolor, have been collected and analyzed through bioinformatics data mining. As a result, in secondary structure of GRFs, the number of alpha helices was more than beta sheets and in all of them QLQ domains were completely in the biggest alpha helix. In all GRFs, QLQ and WRC domains were completely protected except in AtGRF9. These proteins have no trans-membrane domain and due to have nuclear localization signals act in nuclear and they are component of unstable proteins in the test tube.

Keywords: Domain, Gene Family, GRF, Motif.

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Authors: Laleh Yerushalmi, Fariborz Haghighat, Maziar Bani Shahabadi

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The estimation of overall on-site and off-site greenhouse gas (GHG) emissions by wastewater treatment plants revealed that in anaerobic and hybrid treatment systems greater emissions result from off-site processes compared to on-site processes. However, in aerobic treatment systems, onsite processes make a higher contribution to the overall GHG emissions. The total GHG emissions were estimated to be 1.6, 3.3 and 3.8 kg CO2-e/kg BOD in the aerobic, anaerobic and hybrid treatment systems, respectively. In the aerobic treatment system without the recovery and use of the generated biogas, the off-site GHG emissions were 0.65 kg CO2-e/kg BOD, accounting for 40.2% of the overall GHG emissions. This value changed to 2.3 and 2.6 kg CO2-e/kg BOD, and accounted for 69.9% and 68.1% of the overall GHG emissions in the anaerobic and hybrid treatment systems, respectively. The increased off-site GHG emissions in the anaerobic and hybrid treatment systems are mainly due to material usage and energy demand in these systems. The anaerobic digester can contribute up to 100%, 55% and 60% of the overall energy needs of plants in the aerobic, anaerobic and hybrid treatment systems, respectively.

Keywords: On-site and off-site greenhouse gas (GHG)emissions, wastewater treatment plants, biogas recovery

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Authors: Ahmed Elsebaay, Maged A. Abu Adma, Mahmoud Ramadan

Abstract:

This study presents a technique clarifying the effect of ambient air temperature and loads power factor changing from standard values on electric generator power rating. The study introduces an optimized technique for selecting the correct electric generator power rating for certain application and operating site ambient temperature. The de-rating factors due to the previous effects will be calculated to be applied on a generator to select its power rating accurately to avoid unsafe operation and save its lifetime. The information in this paper provides a simple, accurate, and general method for synchronous generator selection and eliminates common errors.

Keywords: Ambient temperature, de-rating factor, electric generator, power factor.

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Authors: Y. Abdelrazig

Abstract:

Evolutionary optimization methods such as genetic algorithms have been used extensively for the construction site layout problem. More recently, ant colony optimization algorithms, which are evolutionary methods based on the foraging behavior of ants, have been successfully applied to benchmark combinatorial optimization problems. This paper proposes a formulation of the site layout problem in terms of a sequencing problem that is suitable for solution using an ant colony optimization algorithm. In the construction industry, site layout is a very important planning problem. The objective of site layout is to position temporary facilities both geographically and at the correct time such that the construction work can be performed satisfactorily with minimal costs and improved safety and working environment. During the last decade, evolutionary methods such as genetic algorithms have been used extensively for the construction site layout problem. This paper proposes an ant colony optimization model for construction site layout. A simple case study for a highway project is utilized to illustrate the application of the model.

Keywords: Construction site layout, optimization, ant colony.

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Authors: Faisal Alazzaz, Andrew Whyte

Abstract:

Off-site construction methods have played an important role in the construction sector in the past few decades. It is increasingly becoming a major alternative technique and strategic direction compared to traditional in-situ method. It produces a significant amount of value for the construction industry and the economy more generally. To date, an impressive number of studies have been lunched on the perceived perception of off-site construction. However, it seems that a quantifying benefit on the offsite construction area is lacking. Therefore, this paper examines the recent research literature on the benefits of off- site construction and provides future direction. In the beginning, this paper provides a brief history and current value of the off-site construction followed by a detailed discussion on the benefit of off-site construction. These benefits include but not limited to time saving, quality improvement, relieving skills shortages, cost reduction and productivity improvement. Toward this end, off-site construction should learn from other productive industry similar to services or manufacturing industry by applying operational management tools and techniques with extensive focus on employee empowerment will shed the light on future uptake of Off-site construction. This study is of value in providing scholars have a clear picture of perceived benefit of off-site construction research and give an opportunities for future uptake of off-site method.

Keywords: Building projects, Employer empowerment, Off-site construction benefits, Productivity.

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Authors: R. Chanajaree, D. Luanwiset, K. Pongpratea

Abstract:

Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY).

Keywords: Dye removal, binding free energies, quantum calculation, docking.

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Authors: Mala Nath, Nagamani Kompelli, Partha Roy, Snehasish Das

Abstract:

Two new metal-based anticancer chemotherapeutic agents, [(Ph2Sn)2(HGuO)2(phen)Cl2] 1 and [(Ph3Sn)(HGuO)(phen)]- Cl.CH3OH.H2O 2, were designed, prepared and characterized by analytical and spectral (IR, ESI-Mass, 1H, 13C and 119Sn NMR) techniques. The proposed geometry of Sn(IV) in 1 and 2 is distorted octahedral and distorted trigonal-bipyramidal, respectively. Both 1 and 2 exhibit potential cytotoxicity in vitro against MCF-7, HepG-2 and DU-145 cell lines. The intrinsic binding constant (Kb) values of 1 (2.33 × 105 M-1) and 2 (2.46 × 105 M-1) evaluated from UV-Visible absorption studies suggest non-classical electrostatic mode of interaction via phosphate backbone of DNA double helix. The Stern- Volmer quenching constant (Ksv) of 1 (9.74 × 105 M-1) and 2 (2.9 × 106 M-1) determined by fluorescence studies suggests the groove binding and intercalation mode for 1 and 2, respectively. Effective cleavage of pBR322 DNA is induced by 1.Their interaction with DNA of cancer cells may account for potency.

Keywords: Anticancer agents, DNA binding studies, NMR spectroscopy, organotin.

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