Search results for: protein residue contact

Authors: G. Spada, E. Gavini, P. Giunchedi

Abstract:

Aim of this work was to compare the efficacy of two loading methods of proteins onto polymeric nanocarriers: adsorption and encapsulation methods. Preliminary studies of protein loading were done using Bovine Serum Albumin (BSA) as model protein. Nanocarriers were prepared starting from polylactic co-glycolic acid (PLGA) polymer; production methods used are two different variants of emulsion evaporation method. Nanoparticles obtained were analyzed in terms of dimensions by Dynamic Light Scattering and Loading Efficiency of BSA by Bradford Assay. Loaded nanoparticles were then submitted to in-vitro protein dissolution test in order to study the effect of the delivery system on the release rate of the protein.

Keywords: Drug delivery, nanoparticles, PLGA, proteinadsorption, protein encapsulation.

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Authors: Shahana T. K., Babita R. Jose, K. Poulose Jacob, Sreela Sasi

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The modern telecommunication industry demands higher capacity networks with high data rate. Orthogonal frequency division multiplexing (OFDM) is a promising technique for high data rate wireless communications at reasonable complexity in wireless channels. OFDM has been adopted for many types of wireless systems like wireless local area networks such as IEEE 802.11a, and digital audio/video broadcasting (DAB/DVB). The proposed research focuses on a concatenated coding scheme that improve the performance of OFDM based wireless communications. It uses a Redundant Residue Number System (RRNS) code as the outer code and a convolutional code as the inner code. Here, a direct conversion of analog signal to residue domain is done to reduce the conversion complexity using sigma-delta based parallel analog-to-residue converter. The bit error rate (BER) performances of the proposed system under different channel conditions are investigated. These include the effect of additive white Gaussian noise (AWGN), multipath delay spread, peak power clipping and frame start synchronization error. The simulation results show that the proposed RRNS-Convolutional concatenated coding (RCCC) scheme provides significant improvement in the system performance by exploiting the inherent properties of RRNS.

Keywords: Analog-to-residue converter, Concatenated codes, OFDM, Redundant Residue Number System, Sigma-delta modulator, Wireless communication

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Authors: Johanna Anteroinen, Wonjae Kim, Kari Stadius, Juha Riikonen, Harri Lipsanen, Jussi Ryynanen

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Graphene-metal contact resistance limits the performance of graphene-based electrical devices. In this work, we have fabricated both graphene field-effect transistors (GFET) and transfer length measurement (TLM) test devices with titanium contacts. The purpose of this work is to compare the contact resistances that can be numerically extracted from the GFETs and measured from the TLM structures. We also provide a brief review of the work done in the field to solve the contact resistance problem.

Keywords: Contact resistance, graphene, TLM

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Authors: Frank Emmert Streib

Abstract:

The classification of the protein structure is commonly not performed for the whole protein but for structural domains, i.e., compact functional units preserved during evolution. Hence, a first step to a protein structure classification is the separation of the protein into its domains. We approach the problem of protein domain identification by proposing a novel graph theoretical algorithm. We represent the protein structure as an undirected, unweighted and unlabeled graph which nodes correspond the secondary structure elements of the protein. This graph is call the protein graph. The domains are then identified as partitions of the graph corresponding to vertices sets obtained by the maximization of an objective function, which mutually maximizes the cycle distributions found in the partitions of the graph. Our algorithm does not utilize any other kind of information besides the cycle-distribution to find the partitions. If a partition is found, the algorithm is iteratively applied to each of the resulting subgraphs. As stop criterion, we calculate numerically a significance level which indicates the stability of the predicted partition against a random rewiring of the protein graph. Hence, our algorithm terminates automatically its iterative application. We present results for one and two domain proteins and compare our results with the manually assigned domains by the SCOP database and differences are discussed.

Keywords: Graph partitioning, unweighted graph, protein domains.

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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: Mubarak Saif Mohsen, Zurinahni Zainol, Rosalina Abdul Salam, Wahidah Husain

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One of the major problems in genomic field is to perform sequence comparison on DNA and protein sequences. Executing sequence comparison on the DNA and protein data is a computationally intensive task. Sequence comparison is the basic step for all algorithms in protein sequences similarity. Parallel computing is an attractive solution to provide the computational power needed to speedup the lengthy process of the sequence comparison. Our main research is to enhance the protein sequence algorithm using dynamic programming method. In our approach, we parallelize the dynamic programming algorithm using multithreaded program to perform the sequence comparison and also developed a distributed protein database among many PCs using Remote Method Interface (RMI). As a result, we showed how different sizes of protein sequences data and computation of scoring matrix of these protein sequence on different number of processors affected the processing time and speed, as oppose to sequential processing.

Keywords: Protein sequence algorithm, dynamic programming algorithm, multithread

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Authors: Nazli Yildiz İkikardes, Gokhan Soydan, Musa Demirci, Ismail Naci Cangul

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In this work, we first give in what fields Fp, the cubic root of unity lies in F*p, in Qp and in K*p where Qp and K*p denote the sets of quadratic and non-zero cubic residues modulo p. Then we use these to obtain some results on the classification of the Bachet elliptic curves y2 ≡ x3 +a3 modulo p, for p ≡ 1 (mod 6) is prime.

Keywords: Elliptic curves over finite fields, quadratic residue, cubic residue.

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Authors: Cheewaphongphan P., Garivait S., Pongpullponsak A., Patumsawad S.

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Thailand is one of the world-s leaders of rice producers and exporters. Farmers have to increase the rice cultivation frequency for serving the national increasing of export-s demand. It leads to an elimination of rice residues by open burning which is the quickest and costless management method. The open burning of rice residue is one of the major causes of air pollutants and greenhouse gas (GHG) emission. Under ASEAN agreement on trans-boundary haze, Thailand set the master plan to mitigate air pollutant emission from open burning of agricultural residues. In this master plan, residues incorporation is promoted as alternative management method to open burning. However, the assessment of both options in term of GHG emission in order to investigate their contribution to long-term global warming is still scarce or inexistent. In this study, a method on rice residues assessment was first developed in order to estimate and compare GHG emissions from rice cultivation under rice residues open burning and the case with incorporation of the same amount of rice residues, using 2006 IPCC guidelines for emission estimation and Life Cycle Analysis technique. The emission from rice cultivation in different preparing area practice was also discussed.

Keywords: Greenhouse gases, Incorporation, Rice cultivation, Rice field residue, Rice residue management

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Authors: Prajna Metta, Yanti Rusyanti, Nunung Rusminah, Bremmy Laksono

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The decrease of neutrophil chemotaxis function may cause increased susceptibility to aggressive periodontitis (AP). Neutrophil chemotaxis is affected by formyl peptide receptor 1 (FPR1), which when activated will respond to bacterial chemotactic peptide formyl methionyl leusyl phenylalanine (FMLP). FPR1 protein value is decreased in response to a wide number of inflammatory stimuli in AP patients. This study was aimed to assess the alteration of FPR1 protein value in AP patients and if FPR1 protein value could be used as an indicator of neutrophil chemotaxis dysfunction in AP. This is a case control study with 20 AP patients and 20 control subjects. Three milliliters of peripheral blood were drawn and analyzed for FPR1 protein value with ELISA. The data were statistically analyzed with Mann-Whitney test (p>0,05). Results showed that the mean value of FPR1 protein value in AP group is 0,353 pg/mL (0,11 to 1,18 pg/mL) and the mean value of FPR1 protein value in control group is 0,296 pg/mL (0,05 to 0,88 pg/mL). P value 0,787 > 0,05 suggested that there is no significant difference of FPR1 protein value in both groups. The present study suggests that FPR1 protein value has no significance alteration in AP patients and could not be used as an indicator of neutrophil chemotaxis dysfunction.

Keywords: Aggressive periodontitis, chemotaxis dysfunction, FPR1 protein value, neutrophil.

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Authors: Moch. Agus Choiron, Yoshihiro Kurata, Shigeyuki Haruyama, Ken Kaminishi

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The contact width is important design parameter for optimizing the design of new metal gasket for asbestos substitution gasket. The contact width is found have relationship with the helium leak quantity. In the increasing of axial load value, the helium leak quantity is decreasing and the contact width is increasing. This study provides validity method using simulation analysis and the result is compared to experimental using pressure sensitive paper. The results denote similar trend data between simulation and experimental result. Final evaluation is determined by helium leak quantity to check leakage performance of gasket design. Considering the phenomena of position change on the convex contact, it can be developed the optimization of gasket design by increasing contact width.

Keywords: contact width, simulation, pressure sensitive paper.

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Authors: Phakamas Rachamontree, Theerawut Phusantisampan, Natthakorn Woravutthikul, Peerapong Pornwongthong, Malinee Sriariyanun

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A total of 115 yeast strains isolated from local cassava processing wastes were measured for crude protein content. Among these strains, the strain MSY-2 possessed the highest protein concentration (>3.5 mg protein/mL). By using molecular identification tools, it was identified to be a strain of Pichia kudriavzevii based on similarity of D1/D2 domain of 26S rDNA region. In this study, to optimize the protein production by MSY-2 strain, Response Surface Methodology (RSM) was applied. The tested parameters were the carbon content, nitrogen content, and incubation time. Here, the value of regression coefficient (R2) = 0.7194 could be explained by the model which is high to support the significance of the model. Under the optimal condition, the protein content was produced up to 3.77 g per L of the culture and MSY-2 strain contains 66.8 g protein per 100 g of cell dry weight. These results revealed the plausibility of applying the novel strain of yeast in single-cell protein production.

Keywords: Single cell protein, response surface methodology, yeast, cassava processing waste.

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Authors: O. Farobie, S S. Achmadi, L K. Darusman

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Biodiesel production results in glycerol production as the main by-product in biodiesel industry.One of the utilizations of glycerol obtained from biodiesel production is as a cement grinding aid (CGA). Results showed that crude glycerol content was 40.19% whereas pure glycerol content was 82.15%. BSS value of the cement with CGA supplementation was higher than that of nonsupplemented cement (blank) indicating that CGA-supplemented cement had higher fineness than the non-supplemented one. It was also found that pure glycerol 95% and TEA 5% at 80ºC was the optimum CGA used to result in finest cement with BSS value of 4.836 cm2/g. Residue test showed that the smallest percent residue value (0.11%) was obtained in cement with supplementation of pure glycerol 95% and TEA 5%. Results of residue test confirmed those of BSS test showing that cement with supplementation of pure glycerol 95% and TEA 5% had the finest particle size.

Keywords: biodiesel, cement grinding aid, glycerol, Jatropha curcas

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Authors: Jie Sun, Guoyou Yin, Xianqing Zhang, Qiusheng She, Zhaohui Xie, Lanying Chen, Anfang Zhao

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To assess the effects of functional protein on osteoblast, Large quantity of high-purity osteoblasts had been cultivated successfully by adopting sequential enzyme digestion. The growth curve of osteoblasts was protracted by cell counting. Proliferation of osteoblasts was assessed by MTT colorimetry. The experimental results show the functional protein can enhance proliferation, the properties of adhesion and discuss the effect of osteopontin on osteoblast.

Keywords: functional protein, osteoblast, MTT

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Authors: Essam Al-Daoud

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A New features are extracted and compared to improve the prediction of protein-protein interactions. The basic idea is to select and use the best set of features from the Tensor matrices that are produced by the frequency vectors of the protein sequences. Three set of features are compared, the first set is based on the indices that are the most common in the interacting proteins, the second set is based on the indices that tend to be common in the interacting and non-interacting proteins, and the third set is constructed by using random indices. Moreover, three encoding strategies are compared; that are based on the amino asides polarity, structure, and chemical properties. The experimental results indicate that the highest accuracy can be obtained by using random indices with chemical properties encoding strategy and support vector machine.

Keywords: protein-protein interactions, random indices, encoding strategies, support vector machine.

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Authors: Mehdi Hosseinzadeh, Somayyeh Jafarali Jassbi, Keivan Navi

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Residue Number System (RNS) is a modular representation and is proved to be an instrumental tool in many digital signal processing (DSP) applications which require high-speed computations. RNS is an integer and non weighted number system; it can support parallel, carry-free, high-speed and low power arithmetic. A very interesting correspondence exists between the concepts of Multiple Valued Logic (MVL) and Residue Number Arithmetic. If the number of levels used to represent MVL signals is chosen to be consistent with the moduli which create the finite rings in the RNS, MVL becomes a very natural representation for the RNS. There are two concerns related to the application of this Number System: reaching the most possible speed and the largest dynamic range. There is a conflict when one wants to resolve both these problem. That is augmenting the dynamic range results in reducing the speed in the same time. For achieving the most performance a method is considere named “One-Hot Residue Number System" in this implementation the propagation is only equal to one transistor delay. The problem with this method is the huge increase in the number of transistors they are increased in order m² . In real application this is practically impossible. In this paper combining the Multiple Valued Logic and One-Hot Residue Number System we represent a new method to resolve both of these two problems. In this paper we represent a novel design of an OHRNS-based adder circuit. This circuit is useable for Multiple Valued Logic moduli, in comparison to other RNS design; this circuit has considerably improved the number of transistors and power consumption.

Keywords: Computer Arithmetic, Residue Number System, Multiple Valued Logic, One-Hot, VLSI.

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Authors: A. Sakavičius, A. Lukša, V. Nargelienė, V. Bukauskas, G. Astromskas, A. Šetkus

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We investigate the influence of annealing on the properties of a contact between graphene and metal (Au and Ni), using circular transmission line model (CTLM) contact geometry. Kelvin probe force microscopy (KPFM) and Raman spectroscopy are applied for characterization of the surface and interface properties. Annealing causes a decrease of the metal-graphene contact resistance for both Ni and Au.

Keywords: Graphene, Kelvin force probe microscopy, Raman spectroscopy.

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Authors: Nahid A. Ali, Salma H. Ahmed, ElShazali A. Mohamed, Isam A. Mohamed Ahmed, Elfadil E.Babiker

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The effect of cross linking of the protein isolates of three legumes with the microbial enzyme transglutaminase (EC 2.3.2.13) on the functional properties at different NaCl concentration was studied. The reduction in the total free amino groups (OD340) of the polymerized protein showed that TGase treatment cross-linking the protein subunit of each legume. The solubility of the protein polymer of each legume was greatly improved at high concentration of NaCl. At 1.2 M NaCl the solubility of the native legumes protein was significantly decreased but after polymerization slightly improved. Cross linked proteins were less turbid on heating to higher temperature as compared to native proteins and the temperature at which the protein turns turbid also increased in the polymerized proteins. The emulsifying and foaming properties of the protein polymer were greatly improved at all concentrations of NaCl for all legumes.

Keywords: Functional properties, Legumes, Protein isolate, NaCl, Transglutaminase.

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Authors: Jin Choi, Zahra Aminikhoei, Yi-Oh Kim, Sang-Min Lee

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A feeding experiment was conducted to determine the optimum dietary protein and lipid levels for juvenile fancy carp. Eight experimental diets were formulated to contain four protein levels (200, 300, 400 and 500 g kg-1) with two lipid levels (70 and 140 g kg-1). Triplicate groups of fish (initial weight, 12.1±0.2 g fish-1) were hand-fed the diets to apparent satiation for 8 weeks. Fish growth performance, feed utilization and feed intake were significantly (P<0.0001) affected by dietary protein level, but not by dietary lipid level (P>0.05). Weight gain and feed efficiency ratio tended to increase as dietary protein level increased up to 400 and 500 g kg-1, respectively. Daily feed intake of fish decreased with increasing dietary protein level and that of fish fed diet contained 500 g kg-1 protein was significantly lower than other fish groups. The protein efficiency ratio of fish fed 400 and 500 g kg-1 protein was lower than that of fish fed 200 and 300 g kg-1 protein. Moisture, crude protein and crude lipid contents of muscle and liver were significantly affected by dietary protein, but not by dietary lipid level (P>0.05). The increase in dietary lipid level resulted in an increase in linoleic acid in liver and muscle paralleled with a decrease in n-3 highly unsaturated fatty acids content in muscle of fish. In considering these results, it was concluded that the diet containing 400 g kg-1 protein with 70 g kg-1 lipid level is optimal for growth and efficient feed utilization of juvenile fancy carp.

Keywords: Fancy carp, Dietary protein, Dietary lipid, Fatty acid.

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Authors: Novi Khila Firani, Elisa Nesdyaningtyas

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Kwashiorkor is one of nutritional problem in Indonesia, which lead to decrease immune system. This condition causes susceptibility to infectious disease, especially tuberculosis. Development of new tuberculosis vaccine will be an important strategy to eliminate tuberculosis in kwashiorkor. Previous research showed that 38-kDa Mycobacterium tuberculosis protein is one of the potent immunogen. However, the role of oral immunization with 38- kDa Mycobacterium tuberculosis protein to the number of lymphocytes in the rat model of kwashiorkor is still unknown. We used kwashiorkor rat model groups with 4% and 2% low protein diet. Oral immunization with 38-kDa Mycobacterium tuberculosis protein given with 2 booster every week. The lymphocytes number were measured by flowcytometry. There was no significant difference between the number of lymphocytes in the normal rat group and the kwashiorkor rat groups. It may reveal the role of 38-kDa Mycobacterium tuberculosis protein as a potent immunogen that can increase the lymphocytes number from kwashiorkor rat model same as normal rat.

Keywords: kwashiorkor rat, lymphocytes, 38-kDa Mycobacterium tuberculosis protein

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Authors: Chang He, Hiroshi Tamura, Hiroshi Katsuchi, Jiaqi Wang

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In this study, the aim is to infer the slip limit (static friction limit) of contact interfaces in bolt friction joints by analyzing other bolt friction joints with the same contact surface but in a different shape. By using the Weibull distribution to deal with microelements on the contact surface statistically, the slip limit of a certain type of bolt joint was predicted from other types of bolt joint with the same contact surface. As a result, this research succeeded in predicting the slip limit of bolt joins with different numbers of contact surfaces and with different numbers of bolt rows.

Keywords: Bolt joints, slip coefficient, finite element method, Weibull distribution.

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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: V. Kahya, A. Birinci, R. Erdol

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A frictionless contact problem for a two-layer orthotropic elastic medium loaded through a rigid flat stamp is considered. It is assumed that tensile tractions are not allowed and only compressive tractions can be transmitted across the interface. In the solution, effect of gravity is taken into consideration. If the external load on the rigid stamp is less than or equal to a critical value, continuous contact between the layers is maintained. The problem is expressed in terms of a singular integral equation by using the theory of elasticity and the Fourier transforms. Numerical results for initial separation point, critical separation load and contact stress distribution are presented.

Keywords: Frictionless contact, Initial separation, Orthotropicmaterial, Singular integral equation.

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Authors: Chun-Wei Tung, Chyn Liaw, Shinn-Jang Ho, Shinn-Ying Ho

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Protein subchloroplast locations are correlated with its functions. In contrast to the large amount of available protein sequences, the information of their locations and functions is less known. The experiment works for identification of protein locations and functions are costly and time consuming. The accurate prediction of protein subchloroplast locations can accelerate the study of functions of proteins in chloroplast. This study proposes a Random Forest based method, ChloroRF, to predict protein subchloroplast locations using interpretable physicochemical properties. In addition to high prediction accuracy, the ChloroRF is able to select important physicochemical properties. The important physicochemical properties are also analyzed to provide insights into the underlying mechanism.

Keywords: Chloroplast, Physicochemical properties, Proteinlocations, Random Forests.

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Authors: Derya Ören Duran, Şeyma Akalin Benderli

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Cold press technique is a traditional method to obtain oil. The cold-pressing procedure involves neither heat nor chemical treatments; therefore, cold press technique has low oil yield. The cold pressed herbal material residue still contains some oil after cold press. In this study, the oil that is remained in the cold pressed aniseed was extracted with hexane; and it was analyzed to determine physicochemical properties and quality parameters. It was found that the aniseed after cold press process still contained 10% oil. The values of other analysis parameters were 2.1 mgKOH/g for free fatty acid (FFA) and 7.6 meq0₂/kg for peroxide. Cold pressed aniseed oil values were determined as 2.1 mgKOH/g for FFA and 4.5 meq0₂/kg for peroxide, respectively. In addition, fatty acid composition was analyzed, and it was found that both types of oil had same fatty acid compositions. The main fatty acids were oleic, linoleic and palmitic acids.

Keywords: Aniseed oil, cold press, extraction, residue.

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Authors: Do Phuc, Nguyen Thi Kim Phung

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In this paper, we represent protein structure by using graph. A protein structure database will become a graph database. Each graph is represented by a spectral vector. We use Jacobi rotation algorithm to calculate the eigenvalues of the normalized Laplacian representation of adjacency matrix of graph. To measure the similarity between two graphs, we calculate the Euclidean distance between two graph spectral vectors. To cluster the graphs, we use M-tree with the Euclidean distance to cluster spectral vectors. Besides, M-tree can be used for graph searching in graph database. Our proposal method was tested with graph database of 100 graphs representing 100 protein structures downloaded from Protein Data Bank (PDB) and we compare the result with the SCOP hierarchical structure.

Keywords: Eigenvalues, m-tree, graph database, protein structure, spectra graph theory.

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Authors: Anton Golubkov, Gleb Ermachkov, Aleksandr Smerdin, Oleg Sidorov, Victor Philippov

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Current collection quality is one of the limiting factors when increasing trains movement speed in the rail sector. With the movement speed growth, the impact forces on the current collector from the rolling stock and the aerodynamic influence increase, which leads to the spread in the contact pressure values, separation of the current collector head from the contact wire, contact arcing and excessive wear of the contact elements. The upcoming trend in resolving this issue is the use of the automatic control systems providing stabilization of the contact pressure value. The present paper considers the features of the contemporary automatic control systems of the current collector’s pressure; their major disadvantages have been stated. A scheme of current collector pressure automatic control has been proposed, distinguished by a proactive influence on undesirable effects. A mathematical model of contact strips wearing has been presented, obtained in accordance with the provisions of the central composition rotatable design program. The analysis of the obtained dependencies has been carried out. The procedures for determining the optimal current collector pressure on the contact wire and the pressure control principle in the pneumatic drive have been described.

Keywords: High-speed running, current collector, contact strip, mathematical model, contact pressure, program control, wear, life cycle.

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Authors: Alan Luo, Hunter N. B. Moseley

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Many macromolecular structure entries in the Protein Data Bank (PDB) have a range of regional (localized) quality issues, be it derived from X-ray crystallography, Nuclear Magnetic Resonance (NMR) spectroscopy, or other experimental approaches. However, most PDB entries are judged by global quality metrics like R-factor, R-free, and resolution for X-ray crystallography or backbone phi-psi distribution statistics and average restraint violations for NMR. Regional quality is often ignored when PDB entries are re-used for a variety of structurally based analyses. The binding of ligands, especially ligands involved in energy metabolism, is of particular interest in many structurally focused protein studies. Using a regional quality metric that provides chemically interpretable information from electron density maps, a significant number of outliers in regional structural quality was detected across X-ray crystallographic PDB entries for proteins bound to biochemically critical ligands. In this study, a series of analyses was performed to evaluate both specific and general potential factors that could promote these outliers. In particular, these potential factors were the minimum distance to a metal ion, the minimum distance to a crystal contact, and the isotropic atomic b-factor. To evaluate these potential factors, Fisher’s exact tests were performed, using regional quality criteria of outlier (top 1%, 2.5%, 5%, or 10%) versus non-outlier compared to a potential factor metric above versus below a certain outlier cutoff. The results revealed a consistent general effect from region-specific normalized b-factors but no specific effect from metal ion contact distances and only a very weak effect from crystal contact distance as compared to the b-factor results. These findings indicate that no single specific potential factor explains a majority of the outlier ligand-bound regions, implying that human error is likely as important as these other factors. Thus, all factors, including human error, should be considered when regions of low structural quality are detected. Also, the downstream re-use of protein structures for studying ligand-bound conformations should screen the regional quality of the binding sites. Doing so prevents misinterpretation due to the presence of structural uncertainty or flaws in regions of interest.

Keywords: Biomacromolecular structure, coenzyme, electron density discrepancy analysis, X-ray crystallography.

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Authors: Omar GACI, Stefan BALEV, Antoine DUTOT

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In this paper we introduce the notion of protein interaction network. This is a graph whose vertices are the protein-s amino acids and whose edges are the interactions between them. Using a graph theory approach, we observe that according to their structural roles, the nodes interact differently. By leading a community structure detection, we confirm this specific behavior and describe thecommunities composition to finally propose a new approach to fold a protein interaction network.

Keywords: interaction network, protein structure, community structure detection.

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Authors: Manpreet Singh, Parvinder Singh Sandhu, Reet Kamal Kaur

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Protein structure determination and prediction has been a focal research subject in the field of bioinformatics due to the importance of protein structure in understanding the biological and chemical activities of organisms. The experimental methods used by biotechnologists to determine the structures of proteins demand sophisticated equipment and time. A host of computational methods are developed to predict the location of secondary structure elements in proteins for complementing or creating insights into experimental results. However, prediction accuracies of these methods rarely exceed 70%.

Keywords: Protein, Secondary Structure, Prediction, DNA, RNA.

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Authors: Omer Nebil Yaveroglu, Tolga Can

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In this study, a high accuracy protein-protein interaction prediction method is developed. The importance of the proposed method is that it only uses sequence information of proteins while predicting interaction. The method extracts phylogenetic profiles of proteins by using their sequence information. Combining the phylogenetic profiles of two proteins by checking existence of homologs in different species and fitting this combined profile into a statistical model, it is possible to make predictions about the interaction status of two proteins. For this purpose, we apply a collection of pattern recognition techniques on the dataset of combined phylogenetic profiles of protein pairs. Support Vector Machines, Feature Extraction using ReliefF, Naive Bayes Classification, K-Nearest Neighborhood Classification, Decision Trees, and Random Forest Classification are the methods we applied for finding the classification method that best predicts the interaction status of protein pairs. Random Forest Classification outperformed all other methods with a prediction accuracy of 76.93%

Keywords: Protein Interaction Prediction, Phylogenetic Profile, SVM , ReliefF, Decision Trees, Random Forest Classification

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