Accelerating large-scale protein structure alignments with graphics processing units

Directory of Open Access Journals (Sweden)

Pang Bin

2012-02-01

Full Text Available Abstract Background Large-scale protein structure alignment, an indispensable tool to structural bioinformatics, poses a tremendous challenge on computational resources. To ensure structure alignment accuracy and efficiency, efforts have been made to parallelize traditional alignment algorithms in grid environments. However, these solutions are costly and of limited accessibility. Others trade alignment quality for speedup by using high-level characteristics of structure fragments for structure comparisons. Findings We present ppsAlign, a parallel protein structure Alignment framework designed and optimized to exploit the parallelism of Graphics Processing Units (GPUs. As a general-purpose GPU platform, ppsAlign could take many concurrent methods, such as TM-align and Fr-TM-align, into the parallelized algorithm design. We evaluated ppsAlign on an NVIDIA Tesla C2050 GPU card, and compared it with existing software solutions running on an AMD dual-core CPU. We observed a 36-fold speedup over TM-align, a 65-fold speedup over Fr-TM-align, and a 40-fold speedup over MAMMOTH. Conclusions ppsAlign is a high-performance protein structure alignment tool designed to tackle the computational complexity issues from protein structural data. The solution presented in this paper allows large-scale structure comparisons to be performed using massive parallel computing power of GPU.

PSI/TM-Coffee: a web server for fast and accurate multiple sequence alignments of regular and transmembrane proteins using homology extension on reduced databases.

Science.gov (United States)

Floden, Evan W; Tommaso, Paolo D; Chatzou, Maria; Magis, Cedrik; Notredame, Cedric; Chang, Jia-Ming

2016-07-08

The PSI/TM-Coffee web server performs multiple sequence alignment (MSA) of proteins by combining homology extension with a consistency based alignment approach. Homology extension is performed with Position Specific Iterative (PSI) BLAST searches against a choice of redundant and non-redundant databases. The main novelty of this server is to allow databases of reduced complexity to rapidly perform homology extension. This server also gives the possibility to use transmembrane proteins (TMPs) reference databases to allow even faster homology extension on this important category of proteins. Aside from an MSA, the server also outputs topological prediction of TMPs using the HMMTOP algorithm. Previous benchmarking of the method has shown this approach outperforms the most accurate alignment methods such as MSAProbs, Kalign, PROMALS, MAFFT, ProbCons and PRALINE™. The web server is available at http://tcoffee.crg.cat/tmcoffee. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Finding optimal interaction interface alignments between biological complexes

KAUST Repository

Cui, Xuefeng

2015-06-13

Motivation: Biological molecules perform their functions through interactions with other molecules. Structure alignment of interaction interfaces between biological complexes is an indispensable step in detecting their structural similarities, which are keys to understanding their evolutionary histories and functions. Although various structure alignment methods have been developed to successfully access the similarities of protein structures or certain types of interaction interfaces, existing alignment tools cannot directly align arbitrary types of interfaces formed by protein, DNA or RNA molecules. Specifically, they require a \\'blackbox preprocessing\\' to standardize interface types and chain identifiers. Yet their performance is limited and sometimes unsatisfactory. Results: Here we introduce a novel method, PROSTA-inter, that automatically determines and aligns interaction interfaces between two arbitrary types of complex structures. Our method uses sequentially remote fragments to search for the optimal superimposition. The optimal residue matching problem is then formulated as a maximum weighted bipartite matching problem to detect the optimal sequence order-independent alignment. Benchmark evaluation on all non-redundant protein-DNA complexes in PDB shows significant performance improvement of our method over TM-align and iAlign (with the \\'blackbox preprocessing\\'). Two case studies where our method discovers, for the first time, structural similarities between two pairs of functionally related protein-DNA complexes are presented. We further demonstrate the power of our method on detecting structural similarities between a protein-protein complex and a protein-RNA complex, which is biologically known as a protein-RNA mimicry case. © The Author 2015. Published by Oxford University Press.

CORAL: aligning conserved core regions across domain families.

Science.gov (United States)

Fong, Jessica H; Marchler-Bauer, Aron

2009-08-01

Homologous protein families share highly conserved sequence and structure regions that are frequent targets for comparative analysis of related proteins and families. Many protein families, such as the curated domain families in the Conserved Domain Database (CDD), exhibit similar structural cores. To improve accuracy in aligning such protein families, we propose a profile-profile method CORAL that aligns individual core regions as gap-free units. CORAL computes optimal local alignment of two profiles with heuristics to preserve continuity within core regions. We benchmarked its performance on curated domains in CDD, which have pre-defined core regions, against COMPASS, HHalign and PSI-BLAST, using structure superpositions and comprehensive curator-optimized alignments as standards of truth. CORAL improves alignment accuracy on core regions over general profile methods, returning a balanced score of 0.57 for over 80% of all domain families in CDD, compared with the highest balanced score of 0.45 from other methods. Further, CORAL provides E-values to aid in detecting homologous protein families and, by respecting block boundaries, produces alignments with improved 'readability' that facilitate manual refinement. CORAL will be included in future versions of the NCBI Cn3D/CDTree software, which can be downloaded at http://www.ncbi.nlm.nih.gov/Structure/cdtree/cdtree.shtml. Supplementary data are available at Bioinformatics online.

Using Variable-Length Aligned Fragment Pairs and an Improved Transition Function for Flexible Protein Structure Alignment.

Science.gov (United States)

Cao, Hu; Lu, Yonggang

2017-01-01

With the rapid growth of known protein 3D structures in number, how to efficiently compare protein structures becomes an essential and challenging problem in computational structural biology. At present, many protein structure alignment methods have been developed. Among all these methods, flexible structure alignment methods are shown to be superior to rigid structure alignment methods in identifying structure similarities between proteins, which have gone through conformational changes. It is also found that the methods based on aligned fragment pairs (AFPs) have a special advantage over other approaches in balancing global structure similarities and local structure similarities. Accordingly, we propose a new flexible protein structure alignment method based on variable-length AFPs. Compared with other methods, the proposed method possesses three main advantages. First, it is based on variable-length AFPs. The length of each AFP is separately determined to maximally represent a local similar structure fragment, which reduces the number of AFPs. Second, it uses local coordinate systems, which simplify the computation at each step of the expansion of AFPs during the AFP identification. Third, it decreases the number of twists by rewarding the situation where nonconsecutive AFPs share the same transformation in the alignment, which is realized by dynamic programming with an improved transition function. The experimental data show that compared with FlexProt, FATCAT, and FlexSnap, the proposed method can achieve comparable results by introducing fewer twists. Meanwhile, it can generate results similar to those of the FATCAT method in much less running time due to the reduced number of AFPs.

RNA structure alignment by a unit-vector approach.

Science.gov (United States)

Capriotti, Emidio; Marti-Renom, Marc A

2008-08-15

The recent discovery of tiny RNA molecules such as microRNAs and small interfering RNA are transforming the view of RNA as a simple information transfer molecule. Similar to proteins, the native three-dimensional structure of RNA determines its biological activity. Therefore, classifying the current structural space is paramount for functionally annotating RNA molecules. The increasing numbers of RNA structures deposited in the PDB requires more accurate, automatic and benchmarked methods for RNA structure comparison. In this article, we introduce a new algorithm for RNA structure alignment based on a unit-vector approach. The algorithm has been implemented in the SARA program, which results in RNA structure pairwise alignments and their statistical significance. The SARA program has been implemented to be of general applicability even when no secondary structure can be calculated from the RNA structures. A benchmark against the ARTS program using a set of 1275 non-redundant pairwise structure alignments results in inverted approximately 6% extra alignments with at least 50% structurally superposed nucleotides and base pairs. A first attempt to perform RNA automatic functional annotation based on structure alignments indicates that SARA can correctly assign the deepest SCOR classification to >60% of the query structures. The SARA program is freely available through a World Wide Web server http://sgu.bioinfo.cipf.es/services/SARA/. Supplementary data are available at Bioinformatics online.

Development of a Model Protein Interaction Pair as a Benchmarking Tool for the Quantitative Analysis of 2-Site Protein-Protein Interactions.

Science.gov (United States)

Yamniuk, Aaron P; Newitt, John A; Doyle, Michael L; Arisaka, Fumio; Giannetti, Anthony M; Hensley, Preston; Myszka, David G; Schwarz, Fred P; Thomson, James A; Eisenstein, Edward

2015-12-01

A significant challenge in the molecular interaction field is to accurately determine the stoichiometry and stepwise binding affinity constants for macromolecules having >1 binding site. The mission of the Molecular Interactions Research Group (MIRG) of the Association of Biomolecular Resource Facilities (ABRF) is to show how biophysical technologies are used to quantitatively characterize molecular interactions, and to educate the ABRF members and scientific community on the utility and limitations of core technologies [such as biosensor, microcalorimetry, or analytic ultracentrifugation (AUC)]. In the present work, the MIRG has developed a robust model protein interaction pair consisting of a bivalent variant of the Bacillus amyloliquefaciens extracellular RNase barnase and a variant of its natural monovalent intracellular inhibitor protein barstar. It is demonstrated that this system can serve as a benchmarking tool for the quantitative analysis of 2-site protein-protein interactions. The protein interaction pair enables determination of precise binding constants for the barstar protein binding to 2 distinct sites on the bivalent barnase binding partner (termed binase), where the 2 binding sites were engineered to possess affinities that differed by 2 orders of magnitude. Multiple MIRG laboratories characterized the interaction using isothermal titration calorimetry (ITC), AUC, and surface plasmon resonance (SPR) methods to evaluate the feasibility of the system as a benchmarking model. Although general agreement was seen for the binding constants measured using solution-based ITC and AUC approaches, weaker affinity was seen for surface-based method SPR, with protein immobilization likely affecting affinity. An analysis of the results from multiple MIRG laboratories suggests that the bivalent barnase-barstar system is a suitable model for benchmarking new approaches for the quantitative characterization of complex biomolecular interactions.

Ligand Binding Site Detection by Local Structure Alignment and Its Performance Complementarity

Science.gov (United States)

Lee, Hui Sun; Im, Wonpil

2013-01-01

Accurate determination of potential ligand binding sites (BS) is a key step for protein function characterization and structure-based drug design. Despite promising results of template-based BS prediction methods using global structure alignment (GSA), there is a room to improve the performance by properly incorporating local structure alignment (LSA) because BS are local structures and often similar for proteins with dissimilar global folds. We present a template-based ligand BS prediction method using G-LoSA, our LSA tool. A large benchmark set validation shows that G-LoSA predicts drug-like ligands’ positions in single-chain protein targets more precisely than TM-align, a GSA-based method, while the overall success rate of TM-align is better. G-LoSA is particularly efficient for accurate detection of local structures conserved across proteins with diverse global topologies. Recognizing the performance complementarity of G-LoSA to TM-align and a non-template geometry-based method, fpocket, a robust consensus scoring method, CMCS-BSP (Complementary Methods and Consensus Scoring for ligand Binding Site Prediction), is developed and shows improvement on prediction accuracy. The G-LoSA source code is freely available at http://im.bioinformatics.ku.edu/GLoSA. PMID:23957286

Dynamics based alignment of proteins: an alternative approach to quantify dynamic similarity

Directory of Open Access Journals (Sweden)

Lyngsø Rune

2010-04-01

Full Text Available Abstract Background The dynamic motions of many proteins are central to their function. It therefore follows that the dynamic requirements of a protein are evolutionary constrained. In order to assess and quantify this, one needs to compare the dynamic motions of different proteins. Comparing the dynamics of distinct proteins may also provide insight into how protein motions are modified by variations in sequence and, consequently, by structure. The optimal way of comparing complex molecular motions is, however, far from trivial. The majority of comparative molecular dynamics studies performed to date relied upon prior sequence or structural alignment to define which residues were equivalent in 3-dimensional space. Results Here we discuss an alternative methodology for comparative molecular dynamics that does not require any prior alignment information. We show it is possible to align proteins based solely on their dynamics and that we can use these dynamics-based alignments to quantify the dynamic similarity of proteins. Our method was tested on 10 representative members of the PDZ domain family. Conclusions As a result of creating pair-wise dynamics-based alignments of PDZ domains, we have found evolutionarily conserved patterns in their backbone dynamics. The dynamic similarity of PDZ domains is highly correlated with their structural similarity as calculated with Dali. However, significant differences in their dynamics can be detected indicating that sequence has a more refined role to play in protein dynamics than just dictating the overall fold. We suggest that the method should be generally applicable.

A MEMORY EFFICIENT HARDWARE BASED PATTERN MATCHING AND PROTEIN ALIGNMENT SCHEMES FOR HIGHLY COMPLEX DATABASES

OpenAIRE

Bennet, M.Anto; Sankaranarayanan, S.; Deepika, M.; Nanthini, N.; Bhuvaneshwari, S.; Priyanka, M.

2017-01-01

Protein sequence alignment to find correlation between different species, or genetic mutations etc. is the most computational intensive task when performing protein comparison. To speed-up the alignment, Systolic Arrays (SAs) have been used. In order to avoid the internal-loop problem which reduces the performance, pipeline interleaving strategy has been presented. This strategy is applied to an SA for Smith Waterman (SW) algorithm which is an alignment algorithm to locally align two proteins...

DIALIGN: multiple DNA and protein sequence alignment at BiBiServ.

OpenAIRE

Morgenstern, Burkhard

2004-01-01

DIALIGN is a widely used software tool for multiple DNA and protein sequence alignment. The program combines local and global alignment features and can therefore be applied to sequence data that cannot be correctly aligned by more traditional approaches. DIALIGN is available online through Bielefeld Bioinformatics Server (BiBiServ). The downloadable version of the program offers several new program features. To compare the output of different alignment programs, we developed the program AltA...

KISS for STRAP: user extensions for a protein alignment editor.

Science.gov (United States)

Gille, Christoph; Lorenzen, Stephan; Michalsky, Elke; Frömmel, Cornelius

2003-12-12

The Structural Alignment Program STRAP is a comfortable comprehensive editor and analyzing tool for protein alignments. A wide range of functions related to protein sequences and protein structures are accessible with an intuitive graphical interface. Recent features include mapping of mutations and polymorphisms onto structures and production of high quality figures for publication. Here we address the general problem of multi-purpose program packages to keep up with the rapid development of bioinformatical methods and the demand for specific program functions. STRAP was remade implementing a novel design which aims at Keeping Interfaces in STRAP Simple (KISS). KISS renders STRAP extendable to bio-scientists as well as to bio-informaticians. Scientists with basic computer skills are capable of implementing statistical methods or embedding existing bioinformatical tools in STRAP themselves. For bio-informaticians STRAP may serve as an environment for rapid prototyping and testing of complex algorithms such as automatic alignment algorithms or phylogenetic methods. Further, STRAP can be applied as an interactive web applet to present data related to a particular protein family and as a teaching tool. JAVA-1.4 or higher. http://www.charite.de/bioinf/strap/

Dynamic Programming Used to Align Protein Structures with a Spectrum Is Robust

Directory of Open Access Journals (Sweden)

Allen Holder

2013-11-01

Full Text Available Several efficient algorithms to conduct pairwise comparisons among large databases of protein structures have emerged in the recent literature. The central theme is the design of a measure between the Cα atoms of two protein chains, from which dynamic programming is used to compute an alignment. The efficiency and efficacy of these algorithms allows large-scale computational studies that would have been previously impractical. The computational study herein shows that the structural alignment algorithm eigen-decomposition alignment with the spectrum (EIGAs is robust against both parametric and structural variation.

Aligning protein sequence and analysing substitution pattern using ...

Indian Academy of Sciences (India)

Prakash

Aligning protein sequences using a score matrix has became a routine but valuable method in modern biological ..... the amino acids according to their substitution behaviour ...... which may cause great change (e.g. prolonging the helix) in.

Structure based alignment and clustering of proteins (STRALCP)

Science.gov (United States)

Zemla, Adam T.; Zhou, Carol E.; Smith, Jason R.; Lam, Marisa W.

2013-06-18

Disclosed are computational methods of clustering a set of protein structures based on local and pair-wise global similarity values. Pair-wise local and global similarity values are generated based on pair-wise structural alignments for each protein in the set of protein structures. Initially, the protein structures are clustered based on pair-wise local similarity values. The protein structures are then clustered based on pair-wise global similarity values. For each given cluster both a representative structure and spans of conserved residues are identified. The representative protein structure is used to assign newly-solved protein structures to a group. The spans are used to characterize conservation and assign a "structural footprint" to the cluster.

MUSCLE: multiple sequence alignment with high accuracy and high throughput.

Science.gov (United States)

Edgar, Robert C

2004-01-01

We describe MUSCLE, a new computer program for creating multiple alignments of protein sequences. Elements of the algorithm include fast distance estimation using kmer counting, progressive alignment using a new profile function we call the log-expectation score, and refinement using tree-dependent restricted partitioning. The speed and accuracy of MUSCLE are compared with T-Coffee, MAFFT and CLUSTALW on four test sets of reference alignments: BAliBASE, SABmark, SMART and a new benchmark, PREFAB. MUSCLE achieves the highest, or joint highest, rank in accuracy on each of these sets. Without refinement, MUSCLE achieves average accuracy statistically indistinguishable from T-Coffee and MAFFT, and is the fastest of the tested methods for large numbers of sequences, aligning 5000 sequences of average length 350 in 7 min on a current desktop computer. The MUSCLE program, source code and PREFAB test data are freely available at http://www.drive5. com/muscle.

Local-global alignment for finding 3D similarities in protein structures

Science.gov (United States)

Zemla, Adam T [Brentwood, CA

2011-09-20

A method of finding 3D similarities in protein structures of a first molecule and a second molecule. The method comprises providing preselected information regarding the first molecule and the second molecule. Comparing the first molecule and the second molecule using Longest Continuous Segments (LCS) analysis. Comparing the first molecule and the second molecule using Global Distance Test (GDT) analysis. Comparing the first molecule and the second molecule using Local Global Alignment Scoring function (LGA_S) analysis. Verifying constructed alignment and repeating the steps to find the regions of 3D similarities in protein structures.

Rapid detection, classification and accurate alignment of up to a million or more related protein sequences.

Science.gov (United States)

Neuwald, Andrew F

2009-08-01

The patterns of sequence similarity and divergence present within functionally diverse, evolutionarily related proteins contain implicit information about corresponding biochemical similarities and differences. A first step toward accessing such information is to statistically analyze these patterns, which, in turn, requires that one first identify and accurately align a very large set of protein sequences. Ideally, the set should include many distantly related, functionally divergent subgroups. Because it is extremely difficult, if not impossible for fully automated methods to align such sequences correctly, researchers often resort to manual curation based on detailed structural and biochemical information. However, multiply-aligning vast numbers of sequences in this way is clearly impractical. This problem is addressed using Multiply-Aligned Profiles for Global Alignment of Protein Sequences (MAPGAPS). The MAPGAPS program uses a set of multiply-aligned profiles both as a query to detect and classify related sequences and as a template to multiply-align the sequences. It relies on Karlin-Altschul statistics for sensitivity and on PSI-BLAST (and other) heuristics for speed. Using as input a carefully curated multiple-profile alignment for P-loop GTPases, MAPGAPS correctly aligned weakly conserved sequence motifs within 33 distantly related GTPases of known structure. By comparison, the sequence- and structurally based alignment methods hmmalign and PROMALS3D misaligned at least 11 and 23 of these regions, respectively. When applied to a dataset of 65 million protein sequences, MAPGAPS identified, classified and aligned (with comparable accuracy) nearly half a million putative P-loop GTPase sequences. A C++ implementation of MAPGAPS is available at http://mapgaps.igs.umaryland.edu. Supplementary data are available at Bioinformatics online.

RevTrans: multiple alignment of coding DNA from aligned amino acid sequences

DEFF Research Database (Denmark)

Wernersson, Rasmus; Pedersen, Anders Gorm

2003-01-01

The simple fact that proteins are built from 20 amino acids while DNA only contains four different bases, means that the 'signal-to-noise ratio' in protein sequence alignments is much better than in alignments of DNA. Besides this information-theoretical advantage, protein alignments also benefit...... proteins. It is therefore preferable to align coding DNA at the amino acid level and it is for this purpose we have constructed the program RevTrans. RevTrans constructs a multiple DNA alignment by: (i) translating the DNA; (ii) aligning the resulting peptide sequences; and (iii) building a multiple DNA...

Cloud-Coffee: implementation of a parallel consistency-based multiple alignment algorithm in the T-Coffee package and its benchmarking on the Amazon Elastic-Cloud.

Science.gov (United States)

Di Tommaso, Paolo; Orobitg, Miquel; Guirado, Fernando; Cores, Fernado; Espinosa, Toni; Notredame, Cedric

2010-08-01

We present the first parallel implementation of the T-Coffee consistency-based multiple aligner. We benchmark it on the Amazon Elastic Cloud (EC2) and show that the parallelization procedure is reasonably effective. We also conclude that for a web server with moderate usage (10K hits/month) the cloud provides a cost-effective alternative to in-house deployment. T-Coffee is a freeware open source package available from http://www.tcoffee.org/homepage.html

Protein alignment using cellulose nanocrystals: practical considerations and range of application

International Nuclear Information System (INIS)

Denisov, Alexey Y.; Kloser, Elisabeth; Gray, Derek G.; Mittermaier, Anthony K.

2010-01-01

Cellulose nanocrystals (CNCs) form liquid crystals in aqueous solution that confer alignment to macromolecules and permit the measurement of residual dipolar couplings. CNCs possess many attractive features as an alignment medium. They are inexpensive, non-toxic, chemically inert, and robust to denaturants and temperature. Despite these advantages, CNCs are seldom employed as an alignment medium and the range of their applicability has not yet been explored. We have re-examined the use of CNCs in biomolecular NMR by analyzing the effects concentration, ionic strength, and temperature on molecular alignment. Stable alignment was obtained over wide ranges of temperature (10-70 o C) and pH (2.5-8.0), which makes CNCs potentially very useful in studies of thermophilic proteins and acid-stabilized molecules. Notably, we find that CNC suspensions are very sensitive to the concentrations of biological buffers, which must be taken into account when they are used in NMR analyses. These results have led us to develop a general procedure for preparing aligned samples with CNCs. Using the SH3 domain from the Fyn tyrosine kinase as a model system, we find that CNCs produce an alignment frame collinear with that of the commonly used Pf1 bacteriophage alignment medium, but of opposite magnitude.

From protein interactions to functional annotation: graph alignment in Herpes

Czech Academy of Sciences Publication Activity Database

Kolář, Michal; Lassig, M.; Berg, J.

2008-01-01

Roč. 2, č. 90 (2008), e-e ISSN 1752-0509 Institutional research plan: CEZ:AV0Z50520514 Keywords : graph alignment * functional annotation * protein orthology Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 3.706, year: 2008

Identification of ultramodified proteins using top-down spectra

Energy Technology Data Exchange (ETDEWEB)

Liu, Xiaowen; Hengel, Shawna M.; Wu, Si; Tolic, Nikola; Pasa-Tolic, Ljiljana; Pevzner, Pavel A.

2013-04-10

Post-translational modifications (PTMs) play an important role in various biological processes through changing protein structure and function. Some ultramodified proteins (like histones) have multiple PTMs forming PTM patterns that define the functionality of a protein. While bottom-up mass spectrometry (MS) has been successful in identifying individual PTMs within short peptides, it is unable to identify PTM patterns spread along entire proteins in a coordinated fashion. In contrast, top-down MS analyzes intact proteins and reveals PTM patterns along the entire proteins. However, while recent advances in instrumentation have made top-down MS accessible to many laboratories, most computational tools for top-down MS focus on proteins with few PTMs and are unable to identify complex PTM patterns. We propose a new algorithm, MS-Align-E, that identifies both expected and unexpected PTMs in ultramodified proteins. We demonstrate that MS-Align-E identifies many protein forms of histone H4 and benchmark it against the currently accepted software tools.

CompaRNA: a server for continuous benchmarking of automated methods for RNA secondary structure prediction

Science.gov (United States)

Puton, Tomasz; Kozlowski, Lukasz P.; Rother, Kristian M.; Bujnicki, Janusz M.

2013-01-01

We present a continuous benchmarking approach for the assessment of RNA secondary structure prediction methods implemented in the CompaRNA web server. As of 3 October 2012, the performance of 28 single-sequence and 13 comparative methods has been evaluated on RNA sequences/structures released weekly by the Protein Data Bank. We also provide a static benchmark generated on RNA 2D structures derived from the RNAstrand database. Benchmarks on both data sets offer insight into the relative performance of RNA secondary structure prediction methods on RNAs of different size and with respect to different types of structure. According to our tests, on the average, the most accurate predictions obtained by a comparative approach are generated by CentroidAlifold, MXScarna, RNAalifold and TurboFold. On the average, the most accurate predictions obtained by single-sequence analyses are generated by CentroidFold, ContextFold and IPknot. The best comparative methods typically outperform the best single-sequence methods if an alignment of homologous RNA sequences is available. This article presents the results of our benchmarks as of 3 October 2012, whereas the rankings presented online are continuously updated. We will gladly include new prediction methods and new measures of accuracy in the new editions of CompaRNA benchmarks. PMID:23435231

CompaRNA: a server for continuous benchmarking of automated methods for RNA secondary structure prediction.

Science.gov (United States)

Puton, Tomasz; Kozlowski, Lukasz P; Rother, Kristian M; Bujnicki, Janusz M

2013-04-01

We present a continuous benchmarking approach for the assessment of RNA secondary structure prediction methods implemented in the CompaRNA web server. As of 3 October 2012, the performance of 28 single-sequence and 13 comparative methods has been evaluated on RNA sequences/structures released weekly by the Protein Data Bank. We also provide a static benchmark generated on RNA 2D structures derived from the RNAstrand database. Benchmarks on both data sets offer insight into the relative performance of RNA secondary structure prediction methods on RNAs of different size and with respect to different types of structure. According to our tests, on the average, the most accurate predictions obtained by a comparative approach are generated by CentroidAlifold, MXScarna, RNAalifold and TurboFold. On the average, the most accurate predictions obtained by single-sequence analyses are generated by CentroidFold, ContextFold and IPknot. The best comparative methods typically outperform the best single-sequence methods if an alignment of homologous RNA sequences is available. This article presents the results of our benchmarks as of 3 October 2012, whereas the rankings presented online are continuously updated. We will gladly include new prediction methods and new measures of accuracy in the new editions of CompaRNA benchmarks.

Top-down approach in protein RDC data analysis: de novo estimation of the alignment tensor

International Nuclear Information System (INIS)

Chen Kang; Tjandra, Nico

2007-01-01

In solution NMR spectroscopy the residual dipolar coupling (RDC) is invaluable in improving both the precision and accuracy of NMR structures during their structural refinement. The RDC also provides a potential to determine protein structure de novo. These procedures are only effective when an accurate estimate of the alignment tensor has already been made. Here we present a top-down approach, starting from the secondary structure elements and finishing at the residue level, for RDC data analysis in order to obtain a better estimate of the alignment tensor. Using only the RDCs from N-H bonds of residues in α-helices and CA-CO bonds in β-strands, we are able to determine the offset and the approximate amplitude of the RDC modulation-curve for each secondary structure element, which are subsequently used as targets for global minimization. The alignment order parameters and the orientation of the major principal axis of individual helix or strand, with respect to the alignment frame, can be determined in each of the eight quadrants of a sphere. The following minimization against RDC of all residues within the helix or strand segment can be carried out with fixed alignment order parameters to improve the accuracy of the orientation. For a helical protein Bax, the three components A xx , A yy and A zz , of the alignment order can be determined with this method in average to within 2.3% deviation from the values calculated with the available atomic coordinates. Similarly for β-sheet protein Ubiquitin they agree in average to within 8.5%. The larger discrepancy in β-strand parameters comes from both the diversity of the β-sheet structure and the lower precision of CA-CO RDCs. This top-down approach is a robust method for alignment tensor estimation and also holds a promise for providing a protein topological fold using limited sets of RDCs

Statistical distributions of optimal global alignment scores of random protein sequences

Directory of Open Access Journals (Sweden)

Tang Jiaowei

2005-10-01

Full Text Available Abstract Background The inference of homology from statistically significant sequence similarity is a central issue in sequence alignments. So far the statistical distribution function underlying the optimal global alignments has not been completely determined. Results In this study, random and real but unrelated sequences prepared in six different ways were selected as reference datasets to obtain their respective statistical distributions of global alignment scores. All alignments were carried out with the Needleman-Wunsch algorithm and optimal scores were fitted to the Gumbel, normal and gamma distributions respectively. The three-parameter gamma distribution performs the best as the theoretical distribution function of global alignment scores, as it agrees perfectly well with the distribution of alignment scores. The normal distribution also agrees well with the score distribution frequencies when the shape parameter of the gamma distribution is sufficiently large, for this is the scenario when the normal distribution can be viewed as an approximation of the gamma distribution. Conclusion We have shown that the optimal global alignment scores of random protein sequences fit the three-parameter gamma distribution function. This would be useful for the inference of homology between sequences whose relationship is unknown, through the evaluation of gamma distribution significance between sequences.

SINA: accurate high-throughput multiple sequence alignment of ribosomal RNA genes.

Science.gov (United States)

Pruesse, Elmar; Peplies, Jörg; Glöckner, Frank Oliver

2012-07-15

In the analysis of homologous sequences, computation of multiple sequence alignments (MSAs) has become a bottleneck. This is especially troublesome for marker genes like the ribosomal RNA (rRNA) where already millions of sequences are publicly available and individual studies can easily produce hundreds of thousands of new sequences. Methods have been developed to cope with such numbers, but further improvements are needed to meet accuracy requirements. In this study, we present the SILVA Incremental Aligner (SINA) used to align the rRNA gene databases provided by the SILVA ribosomal RNA project. SINA uses a combination of k-mer searching and partial order alignment (POA) to maintain very high alignment accuracy while satisfying high throughput performance demands. SINA was evaluated in comparison with the commonly used high throughput MSA programs PyNAST and mothur. The three BRAliBase III benchmark MSAs could be reproduced with 99.3, 97.6 and 96.1 accuracy. A larger benchmark MSA comprising 38 772 sequences could be reproduced with 98.9 and 99.3% accuracy using reference MSAs comprising 1000 and 5000 sequences. SINA was able to achieve higher accuracy than PyNAST and mothur in all performed benchmarks. Alignment of up to 500 sequences using the latest SILVA SSU/LSU Ref datasets as reference MSA is offered at http://www.arb-silva.de/aligner. This page also links to Linux binaries, user manual and tutorial. SINA is made available under a personal use license.

Identification of Ultramodified Proteins Using Top-Down Mass Spectra

Energy Technology Data Exchange (ETDEWEB)

Liu, Xiaowen; Hengel, Shawna M.; Wu, Si; Tolic, Nikola; Pasa-Tolic, Ljiljana; Pevzner, Pavel A.

2013-11-05

Post-translational modifications (PTMs) play an important role in various biological processes through changing protein structure and function. Some ultramodified proteins (like histones) have multiple PTMs forming PTM patterns that define the functionality of a protein. While bottom-up mass spectrometry (MS) has been successful in identifying individual PTMs within short peptides, it is unable to identify PTM patterns spread along entire proteins in a coordinated fashion. In contrast, top-down MS analyzes intact proteins and reveals PTM patterns along the entire proteins. However, while recent advances in instrumentation have made top-down MS accessible to many laboratories, most computational tools for top-down MS focus on proteins with few PTMs and are unable to identify complex PTM patterns. We propose a new algorithm, MS-Align-E, that identifies both expected and unexpected PTMs in ultramodified proteins. We demonstrate that MS-Align-E identifies many protein forms of histone H4 and benchmark it against the currently accepted software tools.

BinAligner: a heuristic method to align biological networks.

Science.gov (United States)

Yang, Jialiang; Li, Jun; Grünewald, Stefan; Wan, Xiu-Feng

2013-01-01

The advances in high throughput omics technologies have made it possible to characterize molecular interactions within and across various species. Alignments and comparison of molecular networks across species will help detect orthologs and conserved functional modules and provide insights on the evolutionary relationships of the compared species. However, such analyses are not trivial due to the complexity of network and high computational cost. Here we develop a mixture of global and local algorithm, BinAligner, for network alignments. Based on the hypotheses that the similarity between two vertices across networks would be context dependent and that the information from the edges and the structures of subnetworks can be more informative than vertices alone, two scoring schema, 1-neighborhood subnetwork and graphlet, were introduced to derive the scoring matrices between networks, besides the commonly used scoring scheme from vertices. Then the alignment problem is formulated as an assignment problem, which is solved by the combinatorial optimization algorithm, such as the Hungarian method. The proposed algorithm was applied and validated in aligning the protein-protein interaction network of Kaposi's sarcoma associated herpesvirus (KSHV) and that of varicella zoster virus (VZV). Interestingly, we identified several putative functional orthologous proteins with similar functions but very low sequence similarity between the two viruses. For example, KSHV open reading frame 56 (ORF56) and VZV ORF55 are helicase-primase subunits with sequence identity 14.6%, and KSHV ORF75 and VZV ORF44 are tegument proteins with sequence identity 15.3%. These functional pairs can not be identified if one restricts the alignment into orthologous protein pairs. In addition, BinAligner identified a conserved pathway between two viruses, which consists of 7 orthologous protein pairs and these proteins are connected by conserved links. This pathway might be crucial for virus packing and

Prediction of MHC class II binding affinity using SMM-align, a novel stabilization matrix alignment method.

Science.gov (United States)

Nielsen, Morten; Lundegaard, Claus; Lund, Ole

2007-07-04

Antigen presenting cells (APCs) sample the extra cellular space and present peptides from here to T helper cells, which can be activated if the peptides are of foreign origin. The peptides are presented on the surface of the cells in complex with major histocompatibility class II (MHC II) molecules. Identification of peptides that bind MHC II molecules is thus a key step in rational vaccine design and developing methods for accurate prediction of the peptide:MHC interactions play a central role in epitope discovery. The MHC class II binding groove is open at both ends making the correct alignment of a peptide in the binding groove a crucial part of identifying the core of an MHC class II binding motif. Here, we present a novel stabilization matrix alignment method, SMM-align, that allows for direct prediction of peptide:MHC binding affinities. The predictive performance of the method is validated on a large MHC class II benchmark data set covering 14 HLA-DR (human MHC) and three mouse H2-IA alleles. The predictive performance of the SMM-align method was demonstrated to be superior to that of the Gibbs sampler, TEPITOPE, SVRMHC, and MHCpred methods. Cross validation between peptide data set obtained from different sources demonstrated that direct incorporation of peptide length potentially results in over-fitting of the binding prediction method. Focusing on amino terminal peptide flanking residues (PFR), we demonstrate a consistent gain in predictive performance by favoring binding registers with a minimum PFR length of two amino acids. Visualizing the binding motif as obtained by the SMM-align and TEPITOPE methods highlights a series of fundamental discrepancies between the two predicted motifs. For the DRB1*1302 allele for instance, the TEPITOPE method favors basic amino acids at most anchor positions, whereas the SMM-align method identifies a preference for hydrophobic or neutral amino acids at the anchors. The SMM-align method was shown to outperform other

Prediction of MHC class II binding affinity using SMM-align, a novel stabilization matrix alignment method

Directory of Open Access Journals (Sweden)

Lund Ole

2007-07-01

Full Text Available Abstract Background Antigen presenting cells (APCs sample the extra cellular space and present peptides from here to T helper cells, which can be activated if the peptides are of foreign origin. The peptides are presented on the surface of the cells in complex with major histocompatibility class II (MHC II molecules. Identification of peptides that bind MHC II molecules is thus a key step in rational vaccine design and developing methods for accurate prediction of the peptide:MHC interactions play a central role in epitope discovery. The MHC class II binding groove is open at both ends making the correct alignment of a peptide in the binding groove a crucial part of identifying the core of an MHC class II binding motif. Here, we present a novel stabilization matrix alignment method, SMM-align, that allows for direct prediction of peptide:MHC binding affinities. The predictive performance of the method is validated on a large MHC class II benchmark data set covering 14 HLA-DR (human MHC and three mouse H2-IA alleles. Results The predictive performance of the SMM-align method was demonstrated to be superior to that of the Gibbs sampler, TEPITOPE, SVRMHC, and MHCpred methods. Cross validation between peptide data set obtained from different sources demonstrated that direct incorporation of peptide length potentially results in over-fitting of the binding prediction method. Focusing on amino terminal peptide flanking residues (PFR, we demonstrate a consistent gain in predictive performance by favoring binding registers with a minimum PFR length of two amino acids. Visualizing the binding motif as obtained by the SMM-align and TEPITOPE methods highlights a series of fundamental discrepancies between the two predicted motifs. For the DRB1*1302 allele for instance, the TEPITOPE method favors basic amino acids at most anchor positions, whereas the SMM-align method identifies a preference for hydrophobic or neutral amino acids at the anchors. Conclusion

Evolutionary rates at codon sites may be used to align sequences and infer protein domain function

Directory of Open Access Journals (Sweden)

Hazelhurst Scott

2010-03-01

Full Text Available Abstract Background Sequence alignments form part of many investigations in molecular biology, including the determination of phylogenetic relationships, the prediction of protein structure and function, and the measurement of evolutionary rates. However, to obtain meaningful results, a significant degree of sequence similarity is required to ensure that the alignments are accurate and the inferences correct. Limitations arise when sequence similarity is low, which is particularly problematic when working with fast-evolving genes, evolutionary distant taxa, genomes with nucleotide biases, and cases of convergent evolution. Results A novel approach was conceptualized to address the "low sequence similarity" alignment problem. We developed an alignment algorithm termed FIRE (Functional Inference using the Rates of Evolution, which aligns sequences using the evolutionary rate at codon sites, as measured by the dN/dS ratio, rather than nucleotide or amino acid residues. FIRE was used to test the hypotheses that evolutionary rates can be used to align sequences and that the alignments may be used to infer protein domain function. Using a range of test data, we found that aligning domains based on evolutionary rates was possible even when sequence similarity was very low (for example, antibody variable regions. Furthermore, the alignment has the potential to infer protein domain function, indicating that domains with similar functions are subject to similar evolutionary constraints. These data suggest that an evolutionary rate-based approach to sequence analysis (particularly when combined with structural data may be used to study cases of convergent evolution or when sequences have very low similarity. However, when aligning homologous gene sets with sequence similarity, FIRE did not perform as well as the best traditional alignment algorithms indicating that the conventional approach of aligning residues as opposed to evolutionary rates remains the

Protein Alignment on the Intel Xeon Phi Coprocessor

OpenAIRE

Ramstad, Jorun

2015-01-01

There is an increasing need for sensitive, high perfomance sequence alignemnet tools. With the growing databases of scientificly analyzed protein sequences, more compute power is necessary. Specialized architectures arise, and a transition from serial to specialized implementationsis is required. This thesis is a study of whether Intel 60's cores Xeon Phi coprocessor is a suitable architecture for implementation of a sequence alignment tool. The performance relative to existing tools are eval...

Benchmarking Benchmarks

NARCIS (Netherlands)

D.C. Blitz (David)

2011-01-01

textabstractBenchmarking benchmarks is a bundle of six studies that are inspired by the prevalence of benchmarking in academic finance research as well as in investment practice. Three studies examine if current benchmark asset pricing models adequately describe the cross-section of stock returns.

Surveying alignment-free features for Ortholog detection in related yeast proteomes by using supervised big data classifiers.

Science.gov (United States)

Galpert, Deborah; Fernández, Alberto; Herrera, Francisco; Antunes, Agostinho; Molina-Ruiz, Reinaldo; Agüero-Chapin, Guillermin

2018-05-03

The development of new ortholog detection algorithms and the improvement of existing ones are of major importance in functional genomics. We have previously introduced a successful supervised pairwise ortholog classification approach implemented in a big data platform that considered several pairwise protein features and the low ortholog pair ratios found between two annotated proteomes (Galpert, D et al., BioMed Research International, 2015). The supervised models were built and tested using a Saccharomycete yeast benchmark dataset proposed by Salichos and Rokas (2011). Despite several pairwise protein features being combined in a supervised big data approach; they all, to some extent were alignment-based features and the proposed algorithms were evaluated on a unique test set. Here, we aim to evaluate the impact of alignment-free features on the performance of supervised models implemented in the Spark big data platform for pairwise ortholog detection in several related yeast proteomes. The Spark Random Forest and Decision Trees with oversampling and undersampling techniques, and built with only alignment-based similarity measures or combined with several alignment-free pairwise protein features showed the highest classification performance for ortholog detection in three yeast proteome pairs. Although such supervised approaches outperformed traditional methods, there were no significant differences between the exclusive use of alignment-based similarity measures and their combination with alignment-free features, even within the twilight zone of the studied proteomes. Just when alignment-based and alignment-free features were combined in Spark Decision Trees with imbalance management, a higher success rate (98.71%) within the twilight zone could be achieved for a yeast proteome pair that underwent a whole genome duplication. The feature selection study showed that alignment-based features were top-ranked for the best classifiers while the runners-up were

Controlling residual dipolar couplings in high-resolution NMR of proteins by strain induced alignment in a gel

International Nuclear Information System (INIS)

Ishii, Yoshitaka; Markus, Michelle A.; Tycko, Robert

2001-01-01

Water-soluble biological macromolecules can be weakly aligned by dissolution in a strained, hydrated gel such as cross-linked polyacrylamide, an effect termed 'strain-induced alignment in a gel' (SAG). SAG induces nonzero nuclear magnetic dipole-dipole couplings that can be measured in high-resolution NMR spectra and used as structural constraints. The dependence of experimental 15 N- 1 H dipolar couplings extracted from two-dimensional heteronuclear single quantum coherence (HSQC) spectra on several properties of compressed polyacrylamide, including the extent of compression, the polyacrylamide concentration, and the cross-link density, is reported for the B1 immunoglobulin binding domain of streptococcal protein G (protein G/B1, 57 residues). It is shown that the magnitude of macromolecular alignment can be widely varied by adjusting these properties, although the orientation and asymmetry of the alignment tensor are not affected significantly. The dependence of the 15 N relaxation times T 1 and T 2 of protein G/B1 on polyacrylamide concentration are also reported. In addition, the results of 15 N relaxation and HSQC experiments on the RNA binding domain of prokaryotic protein S4 from Bacillus stearothermophilus (S4 Δ41, residues 43-200) in a compressed polyacrylamide gel are presented. These results demonstrate the applicability of SAG to proteins of higher molecular weight and greater complexity. A modified in-phase/anti-phase (IPAP) HSQC technique is described that suppresses natural-abundance 15 N background signals from amide groups in polyacrylamide, resulting in cleaner HSQC spectra in SAG experiments. The mechanism of protein alignment in strained polyacrylamide gels is contrasted with that in liquid crystalline media

MultiFarm: A Benchmark for Multilingual Ontology Matching

NARCIS (Netherlands)

Meilicke, C.; García-Castro, R.; Freitas, F.; van Hage, W.R.; Montiel-Ponsoda, E.; Ribeiro de Azevedo, R.; Stuckenschmidt, H.; Svab-Zamazal, O.; Svatek, V.; Tamalin, A.; Wang, S.

2012-01-01

In this paper we present the MultiFarm dataset, which has been designed as a benchmark for multilingual ontology matching. The MultiFarm dataset is composed of a set of ontologies translated in different languages and the corresponding alignments between these ontologies. It is based on the OntoFarm

ProteinWorldDB: querying radical pairwise alignments among protein sets from complete genomes.

Science.gov (United States)

Otto, Thomas Dan; Catanho, Marcos; Tristão, Cristian; Bezerra, Márcia; Fernandes, Renan Mathias; Elias, Guilherme Steinberger; Scaglia, Alexandre Capeletto; Bovermann, Bill; Berstis, Viktors; Lifschitz, Sergio; de Miranda, Antonio Basílio; Degrave, Wim

2010-03-01

Many analyses in modern biological research are based on comparisons between biological sequences, resulting in functional, evolutionary and structural inferences. When large numbers of sequences are compared, heuristics are often used resulting in a certain lack of accuracy. In order to improve and validate results of such comparisons, we have performed radical all-against-all comparisons of 4 million protein sequences belonging to the RefSeq database, using an implementation of the Smith-Waterman algorithm. This extremely intensive computational approach was made possible with the help of World Community Grid, through the Genome Comparison Project. The resulting database, ProteinWorldDB, which contains coordinates of pairwise protein alignments and their respective scores, is now made available. Users can download, compare and analyze the results, filtered by genomes, protein functions or clusters. ProteinWorldDB is integrated with annotations derived from Swiss-Prot, Pfam, KEGG, NCBI Taxonomy database and gene ontology. The database is a unique and valuable asset, representing a major effort to create a reliable and consistent dataset of cross-comparisons of the whole protein content encoded in hundreds of completely sequenced genomes using a rigorous dynamic programming approach. The database can be accessed through http://proteinworlddb.org

NN-align. An artificial neural network-based alignment algorithm for MHC class II peptide binding prediction

Directory of Open Access Journals (Sweden)

Lund Ole

2009-09-01

Full Text Available Abstract Background The major histocompatibility complex (MHC molecule plays a central role in controlling the adaptive immune response to infections. MHC class I molecules present peptides derived from intracellular proteins to cytotoxic T cells, whereas MHC class II molecules stimulate cellular and humoral immunity through presentation of extracellularly derived peptides to helper T cells. Identification of which peptides will bind a given MHC molecule is thus of great importance for the understanding of host-pathogen interactions, and large efforts have been placed in developing algorithms capable of predicting this binding event. Results Here, we present a novel artificial neural network-based method, NN-align that allows for simultaneous identification of the MHC class II binding core and binding affinity. NN-align is trained using a novel training algorithm that allows for correction of bias in the training data due to redundant binding core representation. Incorporation of information about the residues flanking the peptide-binding core is shown to significantly improve the prediction accuracy. The method is evaluated on a large-scale benchmark consisting of six independent data sets covering 14 human MHC class II alleles, and is demonstrated to outperform other state-of-the-art MHC class II prediction methods. Conclusion The NN-align method is competitive with the state-of-the-art MHC class II peptide binding prediction algorithms. The method is publicly available at http://www.cbs.dtu.dk/services/NetMHCII-2.0.

Prediction of MHC class II binding affinity using SMM-align, a novel stabilization matrix alignment method

DEFF Research Database (Denmark)

Nielsen, Morten; Lundegaard, Claus; Lund, Ole

2007-01-01

the correct alignment of a peptide in the binding groove a crucial part of identifying the core of an MHC class II binding motif. Here, we present a novel stabilization matrix alignment method, SMM-align, that allows for direct prediction of peptide:MHC binding affinities. The predictive performance...... of the method is validated on a large MHC class II benchmark data set covering 14 HLA-DR (human MHC) and three mouse H2-IA alleles. RESULTS: The predictive performance of the SMM-align method was demonstrated to be superior to that of the Gibbs sampler, TEPITOPE, SVRMHC, and MHCpred methods. Cross validation...... between peptide data set obtained from different sources demonstrated that direct incorporation of peptide length potentially results in over-fitting of the binding prediction method. Focusing on amino terminal peptide flanking residues (PFR), we demonstrate a consistent gain in predictive performance...

JavaScript DNA translator: DNA-aligned protein translations.

Science.gov (United States)

Perry, William L

2002-12-01

There are many instances in molecular biology when it is necessary to identify ORFs in a DNA sequence. While programs exist for displaying protein translations in multiple ORFs in alignment with a DNA sequence, they are often expensive, exist as add-ons to software that must be purchased, or are only compatible with a particular operating system. JavaScript DNA Translator is a shareware application written in JavaScript, a scripting language interpreted by the Netscape Communicator and Internet Explorer Web browsers, which makes it compatible with several different operating systems. While the program uses a familiar Web page interface, it requires no connection to the Internet since calculations are performed on the user's own computer. The program analyzes one or multiple DNA sequences and generates translations in up to six reading frames aligned to a DNA sequence, in addition to displaying translations as separate sequences in FASTA format. ORFs within a reading frame can also be displayed as separate sequences. Flexible formatting options are provided, including the ability to hide ORFs below a minimum size specified by the user. The program is available free of charge at the BioTechniques Software Library (www.Biotechniques.com).

Benchmarking

OpenAIRE

Meylianti S., Brigita

1999-01-01

Benchmarking has different meaning to different people. There are five types of benchmarking, namely internal benchmarking, competitive benchmarking, industry / functional benchmarking, process / generic benchmarking and collaborative benchmarking. Each type of benchmarking has its own advantages as well as disadvantages. Therefore it is important to know what kind of benchmarking is suitable to a specific application. This paper will discuss those five types of benchmarking in detail, includ...

An alignment-free method to find similarity among protein sequences via the general form of Chou's pseudo amino acid composition.

Science.gov (United States)

Gupta, M K; Niyogi, R; Misra, M

2013-01-01

In this paper, we propose a method to create the 60-dimensional feature vector for protein sequences via the general form of pseudo amino acid composition. The construction of the feature vector is based on the contents of amino acids, total distance of each amino acid from the first amino acid in the protein sequence and the distribution of 20 amino acids. The obtained cosine distance metric (also called the similarity matrix) is used to construct the phylogenetic tree by the neighbour joining method. In order to show the applicability of our approach, we tested it on three proteins: 1) ND5 protein sequences from nine species, 2) ND6 protein sequences from eight species, and 3) 50 coronavirus spike proteins. The results are in agreement with known history and the output from the multiple sequence alignment program ClustalW, which is widely used. We have also compared our phylogenetic results with six other recently proposed alignment-free methods. These comparisons show that our proposed method gives a more consistent biological relationship than the others. In addition, the time complexity is linear and space required is less as compared with other alignment-free methods that use graphical representation. It should be noted that the multiple sequence alignment method has exponential time complexity.

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Science.gov (United States)

2013-01-01

Background While a large body of work exists on comparing and benchmarking descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in the current work a total of 13 amino acid descriptor sets have been benchmarked with respect to their ability of establishing bioactivity models. The descriptor sets included in the study are Z-scales (3 variants), VHSE, T-scales, ST-scales, MS-WHIM, FASGAI, BLOSUM, a novel protein descriptor set (termed ProtFP (4 variants)), and in addition we created and benchmarked three pairs of descriptor combinations. Prediction performance was evaluated in seven structure-activity benchmarks which comprise Angiotensin Converting Enzyme (ACE) dipeptidic inhibitor data, and three proteochemometric data sets, namely (1) GPCR ligands modeled against a GPCR panel, (2) enzyme inhibitors (NNRTIs) with associated bioactivities against a set of HIV enzyme mutants, and (3) enzyme inhibitors (PIs) with associated bioactivities on a large set of HIV enzyme mutants. Results The amino acid descriptor sets compared here show similar performance (set differences ( > 0.3 log units RMSE difference and >0.7 difference in MCC). Combining different descriptor sets generally leads to better modeling performance than utilizing individual sets. The best performers were Z-scales (3) combined with ProtFP (Feature), or Z-Scales (3) combined with an average Z-Scale value for each target, while ProtFP (PCA8), ST-Scales, and ProtFP (Feature) rank last. Conclusions While amino acid descriptor sets capture different aspects of amino acids their ability to be used for bioactivity modeling is still – on average – surprisingly similar. Still, combining sets describing complementary information consistently leads to small but consistent improvement in modeling performance (average MCC 0.01 better, average RMSE 0.01 log units lower). Finally, performance differences exist between the targets compared thereby underlining that

Pareto optimal pairwise sequence alignment.

Science.gov (United States)

DeRonne, Kevin W; Karypis, George

2013-01-01

Sequence alignment using evolutionary profiles is a commonly employed tool when investigating a protein. Many profile-profile scoring functions have been developed for use in such alignments, but there has not yet been a comprehensive study of Pareto optimal pairwise alignments for combining multiple such functions. We show that the problem of generating Pareto optimal pairwise alignments has an optimal substructure property, and develop an efficient algorithm for generating Pareto optimal frontiers of pairwise alignments. All possible sets of two, three, and four profile scoring functions are used from a pool of 11 functions and applied to 588 pairs of proteins in the ce_ref data set. The performance of the best objective combinations on ce_ref is also evaluated on an independent set of 913 protein pairs extracted from the BAliBASE RV11 data set. Our dynamic-programming-based heuristic approach produces approximated Pareto optimal frontiers of pairwise alignments that contain comparable alignments to those on the exact frontier, but on average in less than 1/58th the time in the case of four objectives. Our results show that the Pareto frontiers contain alignments whose quality is better than the alignments obtained by single objectives. However, the task of identifying a single high-quality alignment among those in the Pareto frontier remains challenging.

Improving the accuracy of protein secondary structure prediction using structural alignment

Directory of Open Access Journals (Sweden)

Gallin Warren J

2006-06-01

Full Text Available Abstract Background The accuracy of protein secondary structure prediction has steadily improved over the past 30 years. Now many secondary structure prediction methods routinely achieve an accuracy (Q3 of about 75%. We believe this accuracy could be further improved by including structure (as opposed to sequence database comparisons as part of the prediction process. Indeed, given the large size of the Protein Data Bank (>35,000 sequences, the probability of a newly identified sequence having a structural homologue is actually quite high. Results We have developed a method that performs structure-based sequence alignments as part of the secondary structure prediction process. By mapping the structure of a known homologue (sequence ID >25% onto the query protein's sequence, it is possible to predict at least a portion of that query protein's secondary structure. By integrating this structural alignment approach with conventional (sequence-based secondary structure methods and then combining it with a "jury-of-experts" system to generate a consensus result, it is possible to attain very high prediction accuracy. Using a sequence-unique test set of 1644 proteins from EVA, this new method achieves an average Q3 score of 81.3%. Extensive testing indicates this is approximately 4–5% better than any other method currently available. Assessments using non sequence-unique test sets (typical of those used in proteome annotation or structural genomics indicate that this new method can achieve a Q3 score approaching 88%. Conclusion By using both sequence and structure databases and by exploiting the latest techniques in machine learning it is possible to routinely predict protein secondary structure with an accuracy well above 80%. A program and web server, called PROTEUS, that performs these secondary structure predictions is accessible at http://wishart.biology.ualberta.ca/proteus. For high throughput or batch sequence analyses, the PROTEUS programs

LiveBench-1: continuous benchmarking of protein structure prediction servers.

Science.gov (United States)

Bujnicki, J M; Elofsson, A; Fischer, D; Rychlewski, L

2001-02-01

We present a novel, continuous approach aimed at the large-scale assessment of the performance of available fold-recognition servers. Six popular servers were investigated: PDB-Blast, FFAS, T98-lib, GenTHREADER, 3D-PSSM, and INBGU. The assessment was conducted using as prediction targets a large number of selected protein structures released from October 1999 to April 2000. A target was selected if its sequence showed no significant similarity to any of the proteins previously available in the structural database. Overall, the servers were able to produce structurally similar models for one-half of the targets, but significantly accurate sequence-structure alignments were produced for only one-third of the targets. We further classified the targets into two sets: easy and hard. We found that all servers were able to find the correct answer for the vast majority of the easy targets if a structurally similar fold was present in the server's fold libraries. However, among the hard targets--where standard methods such as PSI-BLAST fail--the most sensitive fold-recognition servers were able to produce similar models for only 40% of the cases, half of which had a significantly accurate sequence-structure alignment. Among the hard targets, the presence of updated libraries appeared to be less critical for the ranking. An "ideally combined consensus" prediction, where the results of all servers are considered, would increase the percentage of correct assignments by 50%. Each server had a number of cases with a correct assignment, where the assignments of all the other servers were wrong. This emphasizes the benefits of considering more than one server in difficult prediction tasks. The LiveBench program (http://BioInfo.PL/LiveBench) is being continued, and all interested developers are cordially invited to join.

Mapping monomeric threading to protein-protein structure prediction.

Science.gov (United States)

Guerler, Aysam; Govindarajoo, Brandon; Zhang, Yang

2013-03-25

The key step of template-based protein-protein structure prediction is the recognition of complexes from experimental structure libraries that have similar quaternary fold. Maintaining two monomer and dimer structure libraries is however laborious, and inappropriate library construction can degrade template recognition coverage. We propose a novel strategy SPRING to identify complexes by mapping monomeric threading alignments to protein-protein interactions based on the original oligomer entries in the PDB, which does not rely on library construction and increases the efficiency and quality of complex template recognitions. SPRING is tested on 1838 nonhomologous protein complexes which can recognize correct quaternary template structures with a TM score >0.5 in 1115 cases after excluding homologous proteins. The average TM score of the first model is 60% and 17% higher than that by HHsearch and COTH, respectively, while the number of targets with an interface RMSD benchmark proteins. Although the relative performance of SPRING and ZDOCK depends on the level of homology filters, a combination of the two methods can result in a significantly higher model quality than ZDOCK at all homology thresholds. These data demonstrate a new efficient approach to quaternary structure recognition that is ready to use for genome-scale modeling of protein-protein interactions due to the high speed and accuracy.

Aligning Biomolecular Networks Using Modular Graph Kernels

Science.gov (United States)

Towfic, Fadi; Greenlee, M. Heather West; Honavar, Vasant

Comparative analysis of biomolecular networks constructed using measurements from different conditions, tissues, and organisms offer a powerful approach to understanding the structure, function, dynamics, and evolution of complex biological systems. We explore a class of algorithms for aligning large biomolecular networks by breaking down such networks into subgraphs and computing the alignment of the networks based on the alignment of their subgraphs. The resulting subnetworks are compared using graph kernels as scoring functions. We provide implementations of the resulting algorithms as part of BiNA, an open source biomolecular network alignment toolkit. Our experiments using Drosophila melanogaster, Saccharomyces cerevisiae, Mus musculus and Homo sapiens protein-protein interaction networks extracted from the DIP repository of protein-protein interaction data demonstrate that the performance of the proposed algorithms (as measured by % GO term enrichment of subnetworks identified by the alignment) is competitive with some of the state-of-the-art algorithms for pair-wise alignment of large protein-protein interaction networks. Our results also show that the inter-species similarity scores computed based on graph kernels can be used to cluster the species into a species tree that is consistent with the known phylogenetic relationships among the species.

Organizational Alignment Supporting Distance Education in Post-Secondary Institutions.

Science.gov (United States)

Prestera, Gustavo E.; Moller, Leslie A.

2001-01-01

Applies an established model of organizational alignment to distance education in postsecondary institutions and recommends performance-oriented approaches to support growth by analyzing goals, structure, and management practices across the organization. Presents performance improvement strategies such as benchmarking and documenting workflows,…

Partial alignment and measurement of residual dipolar couplings of proteins under high hydrostatic pressure

Energy Technology Data Exchange (ETDEWEB)

Fu, Yinan; Wand, A. Joshua, E-mail: wand@mail.med.upenn.edu [University of Pennsylvania, Department of Biochemistry and Biophysics, Johnson Research Foundation (United States)

2013-08-15

High-pressure NMR spectroscopy has emerged as a complementary approach for investigating various structural and thermodynamic properties of macromolecules. Noticeably absent from the array of experimental restraints that have been employed to characterize protein structures at high hydrostatic pressure is the residual dipolar coupling, which requires the partial alignment of the macromolecule of interest. Here we examine five alignment media that are commonly used at ambient pressure for this purpose. We find that the spontaneous alignment of Pf1 phage, d(GpG) and a C12E5/n-hexnanol mixture in a magnetic field is preserved under high hydrostatic pressure. However, DMPC/DHPC bicelles and collagen gel are found to be unsuitable. Evidence is presented to demonstrate that pressure-induced structural changes can be identified using the residual dipolar coupling.

A resource for benchmarking the usefulness of protein structure models.

Science.gov (United States)

Carbajo, Daniel; Tramontano, Anna

2012-08-02

Increasingly, biologists and biochemists use computational tools to design experiments to probe the function of proteins and/or to engineer them for a variety of different purposes. The most effective strategies rely on the knowledge of the three-dimensional structure of the protein of interest. However it is often the case that an experimental structure is not available and that models of different quality are used instead. On the other hand, the relationship between the quality of a model and its appropriate use is not easy to derive in general, and so far it has been analyzed in detail only for specific application. This paper describes a database and related software tools that allow testing of a given structure based method on models of a protein representing different levels of accuracy. The comparison of the results of a computational experiment on the experimental structure and on a set of its decoy models will allow developers and users to assess which is the specific threshold of accuracy required to perform the task effectively. The ModelDB server automatically builds decoy models of different accuracy for a given protein of known structure and provides a set of useful tools for their analysis. Pre-computed data for a non-redundant set of deposited protein structures are available for analysis and download in the ModelDB database. IMPLEMENTATION, AVAILABILITY AND REQUIREMENTS: Project name: A resource for benchmarking the usefulness of protein structure models. Project home page: http://bl210.caspur.it/MODEL-DB/MODEL-DB_web/MODindex.php.Operating system(s): Platform independent. Programming language: Perl-BioPerl (program); mySQL, Perl DBI and DBD modules (database); php, JavaScript, Jmol scripting (web server). Other requirements: Java Runtime Environment v1.4 or later, Perl, BioPerl, CPAN modules, HHsearch, Modeller, LGA, NCBI Blast package, DSSP, Speedfill (Surfnet) and PSAIA. License: Free. Any restrictions to use by non-academics: No.

A resource for benchmarking the usefulness of protein structure models

Directory of Open Access Journals (Sweden)

Carbajo Daniel

2012-08-01

Full Text Available Abstract Background Increasingly, biologists and biochemists use computational tools to design experiments to probe the function of proteins and/or to engineer them for a variety of different purposes. The most effective strategies rely on the knowledge of the three-dimensional structure of the protein of interest. However it is often the case that an experimental structure is not available and that models of different quality are used instead. On the other hand, the relationship between the quality of a model and its appropriate use is not easy to derive in general, and so far it has been analyzed in detail only for specific application. Results This paper describes a database and related software tools that allow testing of a given structure based method on models of a protein representing different levels of accuracy. The comparison of the results of a computational experiment on the experimental structure and on a set of its decoy models will allow developers and users to assess which is the specific threshold of accuracy required to perform the task effectively. Conclusions The ModelDB server automatically builds decoy models of different accuracy for a given protein of known structure and provides a set of useful tools for their analysis. Pre-computed data for a non-redundant set of deposited protein structures are available for analysis and download in the ModelDB database. Implementation, availability and requirements Project name: A resource for benchmarking the usefulness of protein structure models. Project home page: http://bl210.caspur.it/MODEL-DB/MODEL-DB_web/MODindex.php. Operating system(s: Platform independent. Programming language: Perl-BioPerl (program; mySQL, Perl DBI and DBD modules (database; php, JavaScript, Jmol scripting (web server. Other requirements: Java Runtime Environment v1.4 or later, Perl, BioPerl, CPAN modules, HHsearch, Modeller, LGA, NCBI Blast package, DSSP, Speedfill (Surfnet and PSAIA. License: Free. Any

A resource for benchmarking the usefulness of protein structure models.

KAUST Repository

Carbajo, Daniel

2012-08-02

BACKGROUND: Increasingly, biologists and biochemists use computational tools to design experiments to probe the function of proteins and/or to engineer them for a variety of different purposes. The most effective strategies rely on the knowledge of the three-dimensional structure of the protein of interest. However it is often the case that an experimental structure is not available and that models of different quality are used instead. On the other hand, the relationship between the quality of a model and its appropriate use is not easy to derive in general, and so far it has been analyzed in detail only for specific application. RESULTS: This paper describes a database and related software tools that allow testing of a given structure based method on models of a protein representing different levels of accuracy. The comparison of the results of a computational experiment on the experimental structure and on a set of its decoy models will allow developers and users to assess which is the specific threshold of accuracy required to perform the task effectively. CONCLUSIONS: The ModelDB server automatically builds decoy models of different accuracy for a given protein of known structure and provides a set of useful tools for their analysis. Pre-computed data for a non-redundant set of deposited protein structures are available for analysis and download in the ModelDB database. IMPLEMENTATION, AVAILABILITY AND REQUIREMENTS: Project name: A resource for benchmarking the usefulness of protein structure models. Project home page: http://bl210.caspur.it/MODEL-DB/MODEL-DB_web/MODindex.php.Operating system(s): Platform independent. Programming language: Perl-BioPerl (program); mySQL, Perl DBI and DBD modules (database); php, JavaScript, Jmol scripting (web server). Other requirements: Java Runtime Environment v1.4 or later, Perl, BioPerl, CPAN modules, HHsearch, Modeller, LGA, NCBI Blast package, DSSP, Speedfill (Surfnet) and PSAIA. License: Free. Any restrictions to use by

A resource for benchmarking the usefulness of protein structure models.

KAUST Repository

Carbajo, Daniel; Tramontano, Anna

2012-01-01

BACKGROUND: Increasingly, biologists and biochemists use computational tools to design experiments to probe the function of proteins and/or to engineer them for a variety of different purposes. The most effective strategies rely on the knowledge of the three-dimensional structure of the protein of interest. However it is often the case that an experimental structure is not available and that models of different quality are used instead. On the other hand, the relationship between the quality of a model and its appropriate use is not easy to derive in general, and so far it has been analyzed in detail only for specific application. RESULTS: This paper describes a database and related software tools that allow testing of a given structure based method on models of a protein representing different levels of accuracy. The comparison of the results of a computational experiment on the experimental structure and on a set of its decoy models will allow developers and users to assess which is the specific threshold of accuracy required to perform the task effectively. CONCLUSIONS: The ModelDB server automatically builds decoy models of different accuracy for a given protein of known structure and provides a set of useful tools for their analysis. Pre-computed data for a non-redundant set of deposited protein structures are available for analysis and download in the ModelDB database. IMPLEMENTATION, AVAILABILITY AND REQUIREMENTS: Project name: A resource for benchmarking the usefulness of protein structure models. Project home page: http://bl210.caspur.it/MODEL-DB/MODEL-DB_web/MODindex.php.Operating system(s): Platform independent. Programming language: Perl-BioPerl (program); mySQL, Perl DBI and DBD modules (database); php, JavaScript, Jmol scripting (web server). Other requirements: Java Runtime Environment v1.4 or later, Perl, BioPerl, CPAN modules, HHsearch, Modeller, LGA, NCBI Blast package, DSSP, Speedfill (Surfnet) and PSAIA. License: Free. Any restrictions to use by

Sequence alignment reveals possible MAPK docking motifs on HIV proteins.

Directory of Open Access Journals (Sweden)

Perry Evans

Full Text Available Over the course of HIV infection, virus replication is facilitated by the phosphorylation of HIV proteins by human ERK1 and ERK2 mitogen-activated protein kinases (MAPKs. MAPKs are known to phosphorylate their substrates by first binding with them at a docking site. Docking site interactions could be viable drug targets because the sequences guiding them are more specific than phosphorylation consensus sites. In this study we use multiple bioinformatics tools to discover candidate MAPK docking site motifs on HIV proteins known to be phosphorylated by MAPKs, and we discuss the possibility of targeting docking sites with drugs. Using sequence alignments of HIV proteins of different subtypes, we show that MAPK docking patterns previously described for human proteins appear on the HIV matrix, Tat, and Vif proteins in a strain dependent manner, but are absent from HIV Rev and appear on all HIV Nef strains. We revise the regular expressions of previously annotated MAPK docking patterns in order to provide a subtype independent motif that annotates all HIV proteins. One revision is based on a documented human variant of one of the substrate docking motifs, and the other reduces the number of required basic amino acids in the standard docking motifs from two to one. The proposed patterns are shown to be consistent with in silico docking between ERK1 and the HIV matrix protein. The motif usage on HIV proteins is sufficiently different from human proteins in amino acid sequence similarity to allow for HIV specific targeting using small-molecule drugs.

MIPS bacterial genomes functional annotation benchmark dataset.

Science.gov (United States)

Tetko, Igor V; Brauner, Barbara; Dunger-Kaltenbach, Irmtraud; Frishman, Goar; Montrone, Corinna; Fobo, Gisela; Ruepp, Andreas; Antonov, Alexey V; Surmeli, Dimitrij; Mewes, Hans-Wernen

2005-05-15

Any development of new methods for automatic functional annotation of proteins according to their sequences requires high-quality data (as benchmark) as well as tedious preparatory work to generate sequence parameters required as input data for the machine learning methods. Different program settings and incompatible protocols make a comparison of the analyzed methods difficult. The MIPS Bacterial Functional Annotation Benchmark dataset (MIPS-BFAB) is a new, high-quality resource comprising four bacterial genomes manually annotated according to the MIPS functional catalogue (FunCat). These resources include precalculated sequence parameters, such as sequence similarity scores, InterPro domain composition and other parameters that could be used to develop and benchmark methods for functional annotation of bacterial protein sequences. These data are provided in XML format and can be used by scientists who are not necessarily experts in genome annotation. BFAB is available at http://mips.gsf.de/proj/bfab

Myristoylation as a general method for immobilization and alignment of soluble proteins for solid-state NMR structural studies

International Nuclear Information System (INIS)

Mesleh, M.F.; Valentine, K.G.; Opella, S.J.; Louis, J.M.; Gronenborn, A.M.

2003-01-01

N-terminal myristoylation of the immunoglobulin-binding domain of protein G (GB1) from group G Streptococcus provides the means to bind the protein to aligned phospholipid bilayers for solid-state NMR structural studies. The myristoylated protein is immobilized by its interactions with bilayers, and the sample alignment enables orientationally dependent 15 N chemical shifts and 1 H- 15 N-dipolar couplings to be measured. Spectra calculated for the average solution NMR structure of the protein at various orientations with respect to the magnetic field direction were compared to the experimental spectrum. The best fit identified the orientation of the myristoylated protein on the lipid bilayers, and demonstrated that the protein adopts a similar structure in both its myristoylated and non-myristoylated forms, and that the structure is not grossly distorted by its interaction with the phosholipid bilayer surface or by its location in the restricted aqueous space between bilayer leaflets. The protein is oriented such that its charged sides face the phosphatidylcholine headgroups of the lipids with the single amphiphilic helix running parallel to the bilayer surface

Improving your target-template alignment with MODalign

OpenAIRE

Barbato, Alessandro; Benkert, Pascal; Schwede, Torsten; Tramontano, Anna; Kosinski, Jan

2012-01-01

Summary: MODalign is an interactive web-based tool aimed at helping protein structure modelers to inspect and manually modify the alignment between the sequences of a target protein and of its template(s). It interactively computes, displays and, upon modification of the target-template alignment, updates the multiple sequence alignments of the two protein families, their conservation score, secondary structure and solvent accessibility values, and local quality scores of the implied three-di...

The Alignment of easyCBM[R] Math Measures to Curriculum Standards. Technical Report #1002

Science.gov (United States)

Nese, Joseph F. T.; Lai, Cheng-Fei; Anderson, Daniel; Park, Bitnara Jasmine; Tindal, Gerald; Alonzo, Julie

2010-01-01

The purpose of this study was to examine the alignment of the easyCBM[R] mathematics benchmark and progress monitoring measures to the National Council of Teachers of Mathematics "Curriculum Focal Points" (NCTM, 2006). Based on Webb's alignment model (1997, 2002), we collected expert judgments on individual math items across a sampling of forms…

Fast and simple protein-alignment-guided assembly of orthologous gene families from microbiome sequencing reads.

Science.gov (United States)

Huson, Daniel H; Tappu, Rewati; Bazinet, Adam L; Xie, Chao; Cummings, Michael P; Nieselt, Kay; Williams, Rohan

2017-01-25

Microbiome sequencing projects typically collect tens of millions of short reads per sample. Depending on the goals of the project, the short reads can either be subjected to direct sequence analysis or be assembled into longer contigs. The assembly of whole genomes from metagenomic sequencing reads is a very difficult problem. However, for some questions, only specific genes of interest need to be assembled. This is then a gene-centric assembly where the goal is to assemble reads into contigs for a family of orthologous genes. We present a new method for performing gene-centric assembly, called protein-alignment-guided assembly, and provide an implementation in our metagenome analysis tool MEGAN. Genes are assembled on the fly, based on the alignment of all reads against a protein reference database such as NCBI-nr. Specifically, the user selects a gene family based on a classification such as KEGG and all reads binned to that gene family are assembled. Using published synthetic community metagenome sequencing reads and a set of 41 gene families, we show that the performance of this approach compares favorably with that of full-featured assemblers and that of a recently published HMM-based gene-centric assembler, both in terms of the number of reference genes detected and of the percentage of reference sequence covered. Protein-alignment-guided assembly of orthologous gene families complements whole-metagenome assembly in a new and very useful way.

Heat-Treatment-Responsive Proteins in Different Developmental Stages of Tomato Pollen Detected by Targeted Mass Accuracy Precursor Alignment (tMAPA).

Science.gov (United States)

Chaturvedi, Palak; Doerfler, Hannes; Jegadeesan, Sridharan; Ghatak, Arindam; Pressman, Etan; Castillejo, Maria Angeles; Wienkoop, Stefanie; Egelhofer, Volker; Firon, Nurit; Weckwerth, Wolfram

2015-11-06

Recently, we have developed a quantitative shotgun proteomics strategy called mass accuracy precursor alignment (MAPA). The MAPA algorithm uses high mass accuracy to bin mass-to-charge (m/z) ratios of precursor ions from LC-MS analyses, determines their intensities, and extracts a quantitative sample versus m/z ratio data alignment matrix from a multitude of samples. Here, we introduce a novel feature of this algorithm that allows the extraction and alignment of proteotypic peptide precursor ions or any other target peptide from complex shotgun proteomics data for accurate quantification of unique proteins. This strategy circumvents the problem of confusing the quantification of proteins due to indistinguishable protein isoforms by a typical shotgun proteomics approach. We applied this strategy to a comparison of control and heat-treated tomato pollen grains at two developmental stages, post-meiotic and mature. Pollen is a temperature-sensitive tissue involved in the reproductive cycle of plants and plays a major role in fruit setting and yield. By LC-MS-based shotgun proteomics, we identified more than 2000 proteins in total for all different tissues. By applying the targeted MAPA data-processing strategy, 51 unique proteins were identified as heat-treatment-responsive protein candidates. The potential function of the identified candidates in a specific developmental stage is discussed.

A time warping approach to multiple sequence alignment.

Science.gov (United States)

Arribas-Gil, Ana; Matias, Catherine

2017-04-25

We propose an approach for multiple sequence alignment (MSA) derived from the dynamic time warping viewpoint and recent techniques of curve synchronization developed in the context of functional data analysis. Starting from pairwise alignments of all the sequences (viewed as paths in a certain space), we construct a median path that represents the MSA we are looking for. We establish a proof of concept that our method could be an interesting ingredient to include into refined MSA techniques. We present a simple synthetic experiment as well as the study of a benchmark dataset, together with comparisons with 2 widely used MSA softwares.

Metagenome and Metatranscriptome Analyses Using Protein Family Profiles.

Directory of Open Access Journals (Sweden)

Cuncong Zhong

2016-07-01

Full Text Available Analyses of metagenome data (MG and metatranscriptome data (MT are often challenged by a paucity of complete reference genome sequences and the uneven/low sequencing depth of the constituent organisms in the microbial community, which respectively limit the power of reference-based alignment and de novo sequence assembly. These limitations make accurate protein family classification and abundance estimation challenging, which in turn hamper downstream analyses such as abundance profiling of metabolic pathways, identification of differentially encoded/expressed genes, and de novo reconstruction of complete gene and protein sequences from the protein family of interest. The profile hidden Markov model (HMM framework enables the construction of very useful probabilistic models for protein families that allow for accurate modeling of position specific matches, insertions, and deletions. We present a novel homology detection algorithm that integrates banded Viterbi algorithm for profile HMM parsing with an iterative simultaneous alignment and assembly computational framework. The algorithm searches a given profile HMM of a protein family against a database of fragmentary MG/MT sequencing data and simultaneously assembles complete or near-complete gene and protein sequences of the protein family. The resulting program, HMM-GRASPx, demonstrates superior performance in aligning and assembling homologs when benchmarked on both simulated marine MG and real human saliva MG datasets. On real supragingival plaque and stool MG datasets that were generated from healthy individuals, HMM-GRASPx accurately estimates the abundances of the antimicrobial resistance (AMR gene families and enables accurate characterization of the resistome profiles of these microbial communities. For real human oral microbiome MT datasets, using the HMM-GRASPx estimated transcript abundances significantly improves detection of differentially expressed (DE genes. Finally, HMM

Improving your target-template alignment with MODalign.

KAUST Repository

Barbato, Alessandro

2012-02-04

SUMMARY: MODalign is an interactive web-based tool aimed at helping protein structure modelers to inspect and manually modify the alignment between the sequences of a target protein and of its template(s). It interactively computes, displays and, upon modification of the target-template alignment, updates the multiple sequence alignments of the two protein families, their conservation score, secondary structure and solvent accessibility values, and local quality scores of the implied three-dimensional model(s). Although it has been designed to simplify the target-template alignment step in modeling, it is suitable for all cases where a sequence alignment needs to be inspected in the context of other biological information. AVAILABILITY AND IMPLEMENTATION: Freely available on the web at http://modorama.biocomputing.it/modalign. Website implemented in HTML and JavaScript with all major browsers supported. CONTACT: jan.kosinski@uniroma1.it.

Residual dipolar couplings: are multiple independent alignments always possible?

International Nuclear Information System (INIS)

Higman, Victoria A.; Boyd, Jonathan; Smith, Lorna J.; Redfield, Christina

2011-01-01

RDCs for the 14 kDa protein hen egg-white lysozyme (HEWL) have been measured in eight different alignment media. The elongated shape and strongly positively charged surface of HEWL appear to limit the protein to four main alignment orientations. Furthermore, low levels of alignment and the protein’s interaction with some alignment media increases the experimental error. Together with heterogeneity across the alignment media arising from constraints on temperature, pH and ionic strength for some alignment media, these data are suitable for structure refinement, but not the extraction of dynamic parameters. For an analysis of protein dynamics the data must be obtained with very low errors in at least three or five independent alignment media (depending on the method used) and so far, such data have only been reported for three small 6–8 kDa proteins with identical folds: ubiquitin, GB1 and GB3. Our results suggest that HEWL is likely to be representative of many other medium to large sized proteins commonly studied by solution NMR. Comparisons with over 60 high-resolution crystal structures of HEWL reveal that the highest resolution structures are not necessarily always the best models for the protein structure in solution.

Face Alignment via Regressing Local Binary Features.

Science.gov (United States)

Ren, Shaoqing; Cao, Xudong; Wei, Yichen; Sun, Jian

2016-03-01

This paper presents a highly efficient and accurate regression approach for face alignment. Our approach has two novel components: 1) a set of local binary features and 2) a locality principle for learning those features. The locality principle guides us to learn a set of highly discriminative local binary features for each facial landmark independently. The obtained local binary features are used to jointly learn a linear regression for the final output. This approach achieves the state-of-the-art results when tested on the most challenging benchmarks to date. Furthermore, because extracting and regressing local binary features are computationally very cheap, our system is much faster than previous methods. It achieves over 3000 frames per second (FPS) on a desktop or 300 FPS on a mobile phone for locating a few dozens of landmarks. We also study a key issue that is important but has received little attention in the previous research, which is the face detector used to initialize alignment. We investigate several face detectors and perform quantitative evaluation on how they affect alignment accuracy. We find that an alignment friendly detector can further greatly boost the accuracy of our alignment method, reducing the error up to 16% relatively. To facilitate practical usage of face detection/alignment methods, we also propose a convenient metric to measure how good a detector is for alignment initialization.

MANGO: a new approach to multiple sequence alignment.

Science.gov (United States)

Zhang, Zefeng; Lin, Hao; Li, Ming

2007-01-01

Multiple sequence alignment is a classical and challenging task for biological sequence analysis. The problem is NP-hard. The full dynamic programming takes too much time. The progressive alignment heuristics adopted by most state of the art multiple sequence alignment programs suffer from the 'once a gap, always a gap' phenomenon. Is there a radically new way to do multiple sequence alignment? This paper introduces a novel and orthogonal multiple sequence alignment method, using multiple optimized spaced seeds and new algorithms to handle these seeds efficiently. Our new algorithm processes information of all sequences as a whole, avoiding problems caused by the popular progressive approaches. Because the optimized spaced seeds are provably significantly more sensitive than the consecutive k-mers, the new approach promises to be more accurate and reliable. To validate our new approach, we have implemented MANGO: Multiple Alignment with N Gapped Oligos. Experiments were carried out on large 16S RNA benchmarks showing that MANGO compares favorably, in both accuracy and speed, against state-of-art multiple sequence alignment methods, including ClustalW 1.83, MUSCLE 3.6, MAFFT 5.861, Prob-ConsRNA 1.11, Dialign 2.2.1, DIALIGN-T 0.2.1, T-Coffee 4.85, POA 2.0 and Kalign 2.0.

RNAontheBENCH: computational and empirical resources for benchmarking RNAseq quantification and differential expression methods

KAUST Repository

Germain, Pierre-Luc

2016-06-20

RNA sequencing (RNAseq) has become the method of choice for transcriptome analysis, yet no consensus exists as to the most appropriate pipeline for its analysis, with current benchmarks suffering important limitations. Here, we address these challenges through a rich benchmarking resource harnessing (i) two RNAseq datasets including ERCC ExFold spike-ins; (ii) Nanostring measurements of a panel of 150 genes on the same samples; (iii) a set of internal, genetically-determined controls; (iv) a reanalysis of the SEQC dataset; and (v) a focus on relative quantification (i.e. across-samples). We use this resource to compare different approaches to each step of RNAseq analysis, from alignment to differential expression testing. We show that methods providing the best absolute quantification do not necessarily provide good relative quantification across samples, that count-based methods are superior for gene-level relative quantification, and that the new generation of pseudo-alignment-based software performs as well as established methods, at a fraction of the computing time. We also assess the impact of library type and size on quantification and differential expression analysis. Finally, we have created a R package and a web platform to enable the simple and streamlined application of this resource to the benchmarking of future methods.

RNAontheBENCH: computational and empirical resources for benchmarking RNAseq quantification and differential expression methods

KAUST Repository

Germain, Pierre-Luc; Vitriolo, Alessandro; Adamo, Antonio; Laise, Pasquale; Das, Vivek; Testa, Giuseppe

2016-01-01

RNA sequencing (RNAseq) has become the method of choice for transcriptome analysis, yet no consensus exists as to the most appropriate pipeline for its analysis, with current benchmarks suffering important limitations. Here, we address these challenges through a rich benchmarking resource harnessing (i) two RNAseq datasets including ERCC ExFold spike-ins; (ii) Nanostring measurements of a panel of 150 genes on the same samples; (iii) a set of internal, genetically-determined controls; (iv) a reanalysis of the SEQC dataset; and (v) a focus on relative quantification (i.e. across-samples). We use this resource to compare different approaches to each step of RNAseq analysis, from alignment to differential expression testing. We show that methods providing the best absolute quantification do not necessarily provide good relative quantification across samples, that count-based methods are superior for gene-level relative quantification, and that the new generation of pseudo-alignment-based software performs as well as established methods, at a fraction of the computing time. We also assess the impact of library type and size on quantification and differential expression analysis. Finally, we have created a R package and a web platform to enable the simple and streamlined application of this resource to the benchmarking of future methods.

L-GRAAL: Lagrangian graphlet-based network aligner.

Science.gov (United States)

Malod-Dognin, Noël; Pržulj, Nataša

2015-07-01

Discovering and understanding patterns in networks of protein-protein interactions (PPIs) is a central problem in systems biology. Alignments between these networks aid functional understanding as they uncover important information, such as evolutionary conserved pathways, protein complexes and functional orthologs. A few methods have been proposed for global PPI network alignments, but because of NP-completeness of underlying sub-graph isomorphism problem, producing topologically and biologically accurate alignments remains a challenge. We introduce a novel global network alignment tool, Lagrangian GRAphlet-based ALigner (L-GRAAL), which directly optimizes both the protein and the interaction functional conservations, using a novel alignment search heuristic based on integer programming and Lagrangian relaxation. We compare L-GRAAL with the state-of-the-art network aligners on the largest available PPI networks from BioGRID and observe that L-GRAAL uncovers the largest common sub-graphs between the networks, as measured by edge-correctness and symmetric sub-structures scores, which allow transferring more functional information across networks. We assess the biological quality of the protein mappings using the semantic similarity of their Gene Ontology annotations and observe that L-GRAAL best uncovers functionally conserved proteins. Furthermore, we introduce for the first time a measure of the semantic similarity of the mapped interactions and show that L-GRAAL also uncovers best functionally conserved interactions. In addition, we illustrate on the PPI networks of baker's yeast and human the ability of L-GRAAL to predict new PPIs. Finally, L-GRAAL's results are the first to show that topological information is more important than sequence information for uncovering functionally conserved interactions. L-GRAAL is coded in C++. Software is available at: http://bio-nets.doc.ic.ac.uk/L-GRAAL/. n.malod-dognin@imperial.ac.uk Supplementary data are available at

Benchmarking infrastructure for mutation text mining.

Science.gov (United States)

Klein, Artjom; Riazanov, Alexandre; Hindle, Matthew M; Baker, Christopher Jo

2014-02-25

Experimental research on the automatic extraction of information about mutations from texts is greatly hindered by the lack of consensus evaluation infrastructure for the testing and benchmarking of mutation text mining systems. We propose a community-oriented annotation and benchmarking infrastructure to support development, testing, benchmarking, and comparison of mutation text mining systems. The design is based on semantic standards, where RDF is used to represent annotations, an OWL ontology provides an extensible schema for the data and SPARQL is used to compute various performance metrics, so that in many cases no programming is needed to analyze results from a text mining system. While large benchmark corpora for biological entity and relation extraction are focused mostly on genes, proteins, diseases, and species, our benchmarking infrastructure fills the gap for mutation information. The core infrastructure comprises (1) an ontology for modelling annotations, (2) SPARQL queries for computing performance metrics, and (3) a sizeable collection of manually curated documents, that can support mutation grounding and mutation impact extraction experiments. We have developed the principal infrastructure for the benchmarking of mutation text mining tasks. The use of RDF and OWL as the representation for corpora ensures extensibility. The infrastructure is suitable for out-of-the-box use in several important scenarios and is ready, in its current state, for initial community adoption.

Benchmarking infrastructure for mutation text mining

Science.gov (United States)

2014-01-01

Background Experimental research on the automatic extraction of information about mutations from texts is greatly hindered by the lack of consensus evaluation infrastructure for the testing and benchmarking of mutation text mining systems. Results We propose a community-oriented annotation and benchmarking infrastructure to support development, testing, benchmarking, and comparison of mutation text mining systems. The design is based on semantic standards, where RDF is used to represent annotations, an OWL ontology provides an extensible schema for the data and SPARQL is used to compute various performance metrics, so that in many cases no programming is needed to analyze results from a text mining system. While large benchmark corpora for biological entity and relation extraction are focused mostly on genes, proteins, diseases, and species, our benchmarking infrastructure fills the gap for mutation information. The core infrastructure comprises (1) an ontology for modelling annotations, (2) SPARQL queries for computing performance metrics, and (3) a sizeable collection of manually curated documents, that can support mutation grounding and mutation impact extraction experiments. Conclusion We have developed the principal infrastructure for the benchmarking of mutation text mining tasks. The use of RDF and OWL as the representation for corpora ensures extensibility. The infrastructure is suitable for out-of-the-box use in several important scenarios and is ready, in its current state, for initial community adoption. PMID:24568600

Achieving palliative care research efficiency through defining and benchmarking performance metrics.

Science.gov (United States)

Lodato, Jordan E; Aziz, Noreen; Bennett, Rachael E; Abernethy, Amy P; Kutner, Jean S

2012-12-01

Research efficiency is gaining increasing attention in the research enterprise, including palliative care research. The importance of generating meaningful findings and translating these scientific advances to improved patient care creates urgency in the field to address well documented system inefficiencies. The Palliative Care Research Cooperative Group (PCRC) provides useful examples for ensuring research efficiency in palliative care. Literature on maximizing research efficiency focuses on the importance of clearly delineated process maps, working instructions, and standard operating procedures in creating synchronicity in expectations across research sites. Examples from the PCRC support these objectives and suggest that early creation and employment of performance metrics aligned with these processes are essential to generate clear expectations and identify benchmarks. These benchmarks are critical in effective monitoring and ultimately the generation of high-quality findings that are translatable to clinical populations. Prioritization of measurable goals and tasks to ensure that activities align with programmatic aims is critical. Examples from the PCRC affirm and expand the existing literature on research efficiency, providing a palliative care focus. Operating procedures, performance metrics, prioritization, and monitoring for success should all be informed by and inform the process map to achieve maximum research efficiency.

An Alignment-Free Algorithm in Comparing the Similarity of Protein Sequences Based on Pseudo-Markov Transition Probabilities among Amino Acids.

Science.gov (United States)

Li, Yushuang; Song, Tian; Yang, Jiasheng; Zhang, Yi; Yang, Jialiang

2016-01-01

In this paper, we have proposed a novel alignment-free method for comparing the similarity of protein sequences. We first encode a protein sequence into a 440 dimensional feature vector consisting of a 400 dimensional Pseudo-Markov transition probability vector among the 20 amino acids, a 20 dimensional content ratio vector, and a 20 dimensional position ratio vector of the amino acids in the sequence. By evaluating the Euclidean distances among the representing vectors, we compare the similarity of protein sequences. We then apply this method into the ND5 dataset consisting of the ND5 protein sequences of 9 species, and the F10 and G11 datasets representing two of the xylanases containing glycoside hydrolase families, i.e., families 10 and 11. As a result, our method achieves a correlation coefficient of 0.962 with the canonical protein sequence aligner ClustalW in the ND5 dataset, much higher than those of other 5 popular alignment-free methods. In addition, we successfully separate the xylanases sequences in the F10 family and the G11 family and illustrate that the F10 family is more heat stable than the G11 family, consistent with a few previous studies. Moreover, we prove mathematically an identity equation involving the Pseudo-Markov transition probability vector and the amino acids content ratio vector.

Probabilistic biological network alignment.

Science.gov (United States)

Todor, Andrei; Dobra, Alin; Kahveci, Tamer

2013-01-01

Interactions between molecules are probabilistic events. An interaction may or may not happen with some probability, depending on a variety of factors such as the size, abundance, or proximity of the interacting molecules. In this paper, we consider the problem of aligning two biological networks. Unlike existing methods, we allow one of the two networks to contain probabilistic interactions. Allowing interaction probabilities makes the alignment more biologically relevant at the expense of explosive growth in the number of alternative topologies that may arise from different subsets of interactions that take place. We develop a novel method that efficiently and precisely characterizes this massive search space. We represent the topological similarity between pairs of aligned molecules (i.e., proteins) with the help of random variables and compute their expected values. We validate our method showing that, without sacrificing the running time performance, it can produce novel alignments. Our results also demonstrate that our method identifies biologically meaningful mappings under a comprehensive set of criteria used in the literature as well as the statistical coherence measure that we developed to analyze the statistical significance of the similarity of the functions of the aligned protein pairs.

GPCR-Bench: A Benchmarking Set and Practitioners' Guide for G Protein-Coupled Receptor Docking.

Science.gov (United States)

Weiss, Dahlia R; Bortolato, Andrea; Tehan, Benjamin; Mason, Jonathan S

2016-04-25

Virtual screening is routinely used to discover new ligands and in particular new ligand chemotypes for G protein-coupled receptors (GPCRs). To prepare for a virtual screen, we often tailor a docking protocol that will enable us to select the best candidates for further screening. To aid this, we created GPCR-Bench, a publically available docking benchmarking set in the spirit of the DUD and DUD-E reference data sets for validation studies, containing 25 nonredundant high-resolution GPCR costructures with an accompanying set of diverse ligands and computational decoy molecules for each target. Benchmarking sets are often used to compare docking protocols; however, it is important to evaluate docking methods not by "retrospective" hit rates but by the actual likelihood that they will produce novel prospective hits. Therefore, docking protocols must not only rank active molecules highly but also produce good poses that a chemist will select for purchase and screening. Currently, no simple objective machine-scriptable function exists that can do this; instead, docking hit lists must be subjectively examined in a consistent way to compare between docking methods. We present here a case study highlighting considerations we feel are of importance when evaluating a method, intended to be useful as a practitioners' guide.

Ontology for Semantic Data Integration in the Domain of IT Benchmarking.

Science.gov (United States)

Pfaff, Matthias; Neubig, Stefan; Krcmar, Helmut

2018-01-01

A domain-specific ontology for IT benchmarking has been developed to bridge the gap between a systematic characterization of IT services and their data-based valuation. Since information is generally collected during a benchmark exercise using questionnaires on a broad range of topics, such as employee costs, software licensing costs, and quantities of hardware, it is commonly stored as natural language text; thus, this information is stored in an intrinsically unstructured form. Although these data form the basis for identifying potentials for IT cost reductions, neither a uniform description of any measured parameters nor the relationship between such parameters exists. Hence, this work proposes an ontology for the domain of IT benchmarking, available at https://w3id.org/bmontology. The design of this ontology is based on requirements mainly elicited from a domain analysis, which considers analyzing documents and interviews with representatives from Small- and Medium-Sized Enterprises and Information and Communications Technology companies over the last eight years. The development of the ontology and its main concepts is described in detail (i.e., the conceptualization of benchmarking events, questionnaires, IT services, indicators and their values) together with its alignment with the DOLCE-UltraLite foundational ontology.

Mango: multiple alignment with N gapped oligos.

Science.gov (United States)

Zhang, Zefeng; Lin, Hao; Li, Ming

2008-06-01

Multiple sequence alignment is a classical and challenging task. The problem is NP-hard. The full dynamic programming takes too much time. The progressive alignment heuristics adopted by most state-of-the-art works suffer from the "once a gap, always a gap" phenomenon. Is there a radically new way to do multiple sequence alignment? In this paper, we introduce a novel and orthogonal multiple sequence alignment method, using both multiple optimized spaced seeds and new algorithms to handle these seeds efficiently. Our new algorithm processes information of all sequences as a whole and tries to build the alignment vertically, avoiding problems caused by the popular progressive approaches. Because the optimized spaced seeds have proved significantly more sensitive than the consecutive k-mers, the new approach promises to be more accurate and reliable. To validate our new approach, we have implemented MANGO: Multiple Alignment with N Gapped Oligos. Experiments were carried out on large 16S RNA benchmarks, showing that MANGO compares favorably, in both accuracy and speed, against state-of-the-art multiple sequence alignment methods, including ClustalW 1.83, MUSCLE 3.6, MAFFT 5.861, ProbConsRNA 1.11, Dialign 2.2.1, DIALIGN-T 0.2.1, T-Coffee 4.85, POA 2.0, and Kalign 2.0. We have further demonstrated the scalability of MANGO on very large datasets of repeat elements. MANGO can be downloaded at http://www.bioinfo.org.cn/mango/ and is free for academic usage.

Two-Stream Transformer Networks for Video-based Face Alignment.

Science.gov (United States)

Liu, Hao; Lu, Jiwen; Feng, Jianjiang; Zhou, Jie

2017-08-01

In this paper, we propose a two-stream transformer networks (TSTN) approach for video-based face alignment. Unlike conventional image-based face alignment approaches which cannot explicitly model the temporal dependency in videos and motivated by the fact that consistent movements of facial landmarks usually occur across consecutive frames, our TSTN aims to capture the complementary information of both the spatial appearance on still frames and the temporal consistency information across frames. To achieve this, we develop a two-stream architecture, which decomposes the video-based face alignment into spatial and temporal streams accordingly. Specifically, the spatial stream aims to transform the facial image to the landmark positions by preserving the holistic facial shape structure. Accordingly, the temporal stream encodes the video input as active appearance codes, where the temporal consistency information across frames is captured to help shape refinements. Experimental results on the benchmarking video-based face alignment datasets show very competitive performance of our method in comparisons to the state-of-the-arts.

A comprehensive benchmark of kernel methods to extract protein-protein interactions from literature.

Directory of Open Access Journals (Sweden)

Domonkos Tikk

Full Text Available The most important way of conveying new findings in biomedical research is scientific publication. Extraction of protein-protein interactions (PPIs reported in scientific publications is one of the core topics of text mining in the life sciences. Recently, a new class of such methods has been proposed - convolution kernels that identify PPIs using deep parses of sentences. However, comparing published results of different PPI extraction methods is impossible due to the use of different evaluation corpora, different evaluation metrics, different tuning procedures, etc. In this paper, we study whether the reported performance metrics are robust across different corpora and learning settings and whether the use of deep parsing actually leads to an increase in extraction quality. Our ultimate goal is to identify the one method that performs best in real-life scenarios, where information extraction is performed on unseen text and not on specifically prepared evaluation data. We performed a comprehensive benchmarking of nine different methods for PPI extraction that use convolution kernels on rich linguistic information. Methods were evaluated on five different public corpora using cross-validation, cross-learning, and cross-corpus evaluation. Our study confirms that kernels using dependency trees generally outperform kernels based on syntax trees. However, our study also shows that only the best kernel methods can compete with a simple rule-based approach when the evaluation prevents information leakage between training and test corpora. Our results further reveal that the F-score of many approaches drops significantly if no corpus-specific parameter optimization is applied and that methods reaching a good AUC score often perform much worse in terms of F-score. We conclude that for most kernels no sensible estimation of PPI extraction performance on new text is possible, given the current heterogeneity in evaluation data. Nevertheless, our study

Pairwise structure alignment specifically tuned for surface pockets and interaction interfaces

KAUST Repository

Cui, Xuefeng

2015-09-09

To detect and evaluate the similarities between the three-dimensional (3D) structures of two molecules, various kinds of methods have been proposed for the pairwise structure alignment problem [6, 9, 7, 11]. The problem plays important roles when studying the function and the evolution of biological molecules. Recently, pairwise structure alignment methods have been extended and applied on surface pocket structures [10, 3, 5] and interaction interface structures [8, 4]. The results show that, even when there are no global similarities discovered between the global sequences and the global structures, biological molecules or complexes could share similar functions because of well conserved pockets and interfaces. Thus, pairwise pocket and interface structure alignments are promising to unveil such shared functions that cannot be discovered by the well-studied global sequence and global structure alignments. State-of-the-art methods for pairwise pocket and interface structure alignments [4, 5] are direct extensions of the classic pairwise protein structure alignment methods, and thus such methods share a few limitations. First, the goal of the classic protein structure alignment methods is to align single-chain protein structures (i.e., a single fragment of residues connected by peptide bonds). However, we observed that pockets and interfaces tend to consist of tens of extremely short backbone fragments (i.e., three or fewer residues connected by peptide bonds). Thus, existing pocket and interface alignment methods based on the protein structure alignment methods still rely on the existence of long-enough backbone fragments, and the fragmentation issue of pockets and interfaces rises the risk of missing the optimal alignments. Moreover, existing interface structure alignment methods focus on protein-protein interfaces, and require a "blackbox preprocessing" before aligning protein-DNA and protein-RNA interfaces. Therefore, we introduce the PROtein STucture Alignment

Heuristics for multiobjective multiple sequence alignment.

Science.gov (United States)

Abbasi, Maryam; Paquete, Luís; Pereira, Francisco B

2016-07-15

Aligning multiple sequences arises in many tasks in Bioinformatics. However, the alignments produced by the current software packages are highly dependent on the parameters setting, such as the relative importance of opening gaps with respect to the increase of similarity. Choosing only one parameter setting may provide an undesirable bias in further steps of the analysis and give too simplistic interpretations. In this work, we reformulate multiple sequence alignment from a multiobjective point of view. The goal is to generate several sequence alignments that represent a trade-off between maximizing the substitution score and minimizing the number of indels/gaps in the sum-of-pairs score function. This trade-off gives to the practitioner further information about the similarity of the sequences, from which she could analyse and choose the most plausible alignment. We introduce several heuristic approaches, based on local search procedures, that compute a set of sequence alignments, which are representative of the trade-off between the two objectives (substitution score and indels). Several algorithm design options are discussed and analysed, with particular emphasis on the influence of the starting alignment and neighborhood search definitions on the overall performance. A perturbation technique is proposed to improve the local search, which provides a wide range of high-quality alignments. The proposed approach is tested experimentally on a wide range of instances. We performed several experiments with sequences obtained from the benchmark database BAliBASE 3.0. To evaluate the quality of the results, we calculate the hypervolume indicator of the set of score vectors returned by the algorithms. The results obtained allow us to identify reasonably good choices of parameters for our approach. Further, we compared our method in terms of correctly aligned pairs ratio and columns correctly aligned ratio with respect to reference alignments. Experimental results show

MetaGO: Predicting Gene Ontology of Non-homologous Proteins Through Low-Resolution Protein Structure Prediction and Protein-Protein Network Mapping.

Science.gov (United States)

Zhang, Chengxin; Zheng, Wei; Freddolino, Peter L; Zhang, Yang

2018-03-10

Homology-based transferal remains the major approach to computational protein function annotations, but it becomes increasingly unreliable when the sequence identity between query and template decreases below 30%. We propose a novel pipeline, MetaGO, to deduce Gene Ontology attributes of proteins by combining sequence homology-based annotation with low-resolution structure prediction and comparison, and partner's homology-based protein-protein network mapping. The pipeline was tested on a large-scale set of 1000 non-redundant proteins from the CAFA3 experiment. Under the stringent benchmark conditions where templates with >30% sequence identity to the query are excluded, MetaGO achieves average F-measures of 0.487, 0.408, and 0.598, for Molecular Function, Biological Process, and Cellular Component, respectively, which are significantly higher than those achieved by other state-of-the-art function annotations methods. Detailed data analysis shows that the major advantage of the MetaGO lies in the new functional homolog detections from partner's homology-based network mapping and structure-based local and global structure alignments, the confidence scores of which can be optimally combined through logistic regression. These data demonstrate the power of using a hybrid model incorporating protein structure and interaction networks to deduce new functional insights beyond traditional sequence homology-based referrals, especially for proteins that lack homologous function templates. The MetaGO pipeline is available at http://zhanglab.ccmb.med.umich.edu/MetaGO/. Copyright © 2018. Published by Elsevier Ltd.

Characterizing synaptic protein development in human visual cortex enables alignment of synaptic age with rat visual cortex

Directory of Open Access Journals (Sweden)

Joshua G.A Pinto

2015-02-01

Full Text Available Although many potential neuroplasticity based therapies have been developed in the lab, few have translated into established clinical treatments for human neurologic or neuropsychiatric diseases. Animal models, especially of the visual system, have shaped our understanding of neuroplasticity by characterizing the mechanisms that promote neural changes and defining timing of the sensitive period. The lack of knowledge about development of synaptic plasticity mechanisms in human cortex, and about alignment of synaptic age between animals and humans, has limited translation of neuroplasticity therapies. In this study, we quantified expression of a set of highly conserved pre- and post-synaptic proteins (Synapsin, Synaptophysin, PSD-95, Gephyrin and found that synaptic development in human primary visual cortex continues into late childhood. Indeed, this is many years longer than suggested by neuroanatomical studies and points to a prolonged sensitive period for plasticity in human sensory cortex. In addition, during childhood we found waves of inter-individual variability that are different for the 4 proteins and include a stage during early development (<1 year when only Gephyrin has high inter-individual variability. We also found that pre- and post-synaptic protein balances develop quickly, suggesting that maturation of certain synaptic functions happens within the first year or two of life. A multidimensional analysis (principle component analysis showed that most of the variance was captured by the sum of the 4 synaptic proteins. We used that sum to compare development of human and rat visual cortex and identified a simple linear equation that provides robust alignment of synaptic age between humans and rats. Alignment of synaptic ages is important for age-appropriate targeting and effective translation of neuroplasticity therapies from the lab to the clinic.

Characterizing synaptic protein development in human visual cortex enables alignment of synaptic age with rat visual cortex

Science.gov (United States)

Pinto, Joshua G. A.; Jones, David G.; Williams, C. Kate; Murphy, Kathryn M.

2015-01-01

Although many potential neuroplasticity based therapies have been developed in the lab, few have translated into established clinical treatments for human neurologic or neuropsychiatric diseases. Animal models, especially of the visual system, have shaped our understanding of neuroplasticity by characterizing the mechanisms that promote neural changes and defining timing of the sensitive period. The lack of knowledge about development of synaptic plasticity mechanisms in human cortex, and about alignment of synaptic age between animals and humans, has limited translation of neuroplasticity therapies. In this study, we quantified expression of a set of highly conserved pre- and post-synaptic proteins (Synapsin, Synaptophysin, PSD-95, Gephyrin) and found that synaptic development in human primary visual cortex (V1) continues into late childhood. Indeed, this is many years longer than suggested by neuroanatomical studies and points to a prolonged sensitive period for plasticity in human sensory cortex. In addition, during childhood we found waves of inter-individual variability that are different for the four proteins and include a stage during early development (visual cortex and identified a simple linear equation that provides robust alignment of synaptic age between humans and rats. Alignment of synaptic ages is important for age-appropriate targeting and effective translation of neuroplasticity therapies from the lab to the clinic. PMID:25729353

A Web Resource for Standardized Benchmark Datasets, Metrics, and Rosetta Protocols for Macromolecular Modeling and Design.

Directory of Open Access Journals (Sweden)

Shane Ó Conchúir

Full Text Available The development and validation of computational macromolecular modeling and design methods depend on suitable benchmark datasets and informative metrics for comparing protocols. In addition, if a method is intended to be adopted broadly in diverse biological applications, there needs to be information on appropriate parameters for each protocol, as well as metrics describing the expected accuracy compared to experimental data. In certain disciplines, there exist established benchmarks and public resources where experts in a particular methodology are encouraged to supply their most efficient implementation of each particular benchmark. We aim to provide such a resource for protocols in macromolecular modeling and design. We present a freely accessible web resource (https://kortemmelab.ucsf.edu/benchmarks to guide the development of protocols for protein modeling and design. The site provides benchmark datasets and metrics to compare the performance of a variety of modeling protocols using different computational sampling methods and energy functions, providing a "best practice" set of parameters for each method. Each benchmark has an associated downloadable benchmark capture archive containing the input files, analysis scripts, and tutorials for running the benchmark. The captures may be run with any suitable modeling method; we supply command lines for running the benchmarks using the Rosetta software suite. We have compiled initial benchmarks for the resource spanning three key areas: prediction of energetic effects of mutations, protein design, and protein structure prediction, each with associated state-of-the-art modeling protocols. With the help of the wider macromolecular modeling community, we hope to expand the variety of benchmarks included on the website and continue to evaluate new iterations of current methods as they become available.

Monte Carlo simulation of a statistical mechanical model of multiple protein sequence alignment.

Science.gov (United States)

Kinjo, Akira R

2017-01-01

A grand canonical Monte Carlo (MC) algorithm is presented for studying the lattice gas model (LGM) of multiple protein sequence alignment, which coherently combines long-range interactions and variable-length insertions. MC simulations are used for both parameter optimization of the model and production runs to explore the sequence subspace around a given protein family. In this Note, I describe the details of the MC algorithm as well as some preliminary results of MC simulations with various temperatures and chemical potentials, and compare them with the mean-field approximation. The existence of a two-state transition in the sequence space is suggested for the SH3 domain family, and inappropriateness of the mean-field approximation for the LGM is demonstrated.

SFESA: a web server for pairwise alignment refinement by secondary structure shifts.

Science.gov (United States)

Tong, Jing; Pei, Jimin; Grishin, Nick V

2015-09-03

Protein sequence alignment is essential for a variety of tasks such as homology modeling and active site prediction. Alignment errors remain the main cause of low-quality structure models. A bioinformatics tool to refine alignments is needed to make protein alignments more accurate. We developed the SFESA web server to refine pairwise protein sequence alignments. Compared to the previous version of SFESA, which required a set of 3D coordinates for a protein, the new server will search a sequence database for the closest homolog with an available 3D structure to be used as a template. For each alignment block defined by secondary structure elements in the template, SFESA evaluates alignment variants generated by local shifts and selects the best-scoring alignment variant. A scoring function that combines the sequence score of profile-profile comparison and the structure score of template-derived contact energy is used for evaluation of alignments. PROMALS pairwise alignments refined by SFESA are more accurate than those produced by current advanced alignment methods such as HHpred and CNFpred. In addition, SFESA also improves alignments generated by other software. SFESA is a web-based tool for alignment refinement, designed for researchers to compute, refine, and evaluate pairwise alignments with a combined sequence and structure scoring of alignment blocks. To our knowledge, the SFESA web server is the only tool that refines alignments by evaluating local shifts of secondary structure elements. The SFESA web server is available at http://prodata.swmed.edu/sfesa.

Self-benchmarking Guide for Cleanrooms: Metrics, Benchmarks, Actions

Energy Technology Data Exchange (ETDEWEB)

Mathew, Paul; Sartor, Dale; Tschudi, William

2009-07-13

This guide describes energy efficiency metrics and benchmarks that can be used to track the performance of and identify potential opportunities to reduce energy use in laboratory buildings. This guide is primarily intended for personnel who have responsibility for managing energy use in existing laboratory facilities - including facilities managers, energy managers, and their engineering consultants. Additionally, laboratory planners and designers may also use the metrics and benchmarks described in this guide for goal-setting in new construction or major renovation. This guide provides the following information: (1) A step-by-step outline of the benchmarking process. (2) A set of performance metrics for the whole building as well as individual systems. For each metric, the guide provides a definition, performance benchmarks, and potential actions that can be inferred from evaluating this metric. (3) A list and descriptions of the data required for computing the metrics. This guide is complemented by spreadsheet templates for data collection and for computing the benchmarking metrics. This guide builds on prior research supported by the national Laboratories for the 21st Century (Labs21) program, supported by the U.S. Department of Energy and the U.S. Environmental Protection Agency. Much of the benchmarking data are drawn from the Labs21 benchmarking database and technical guides. Additional benchmark data were obtained from engineering experts including laboratory designers and energy managers.

Drosophila CTCF tandemly aligns with other insulator proteins at the borders of H3K27me3 domains.

Science.gov (United States)

Van Bortle, Kevin; Ramos, Edward; Takenaka, Naomi; Yang, Jingping; Wahi, Jessica E; Corces, Victor G

2012-11-01

Several multiprotein DNA complexes capable of insulator activity have been identified in Drosophila melanogaster, yet only CTCF, a highly conserved zinc finger protein, and the transcription factor TFIIIC have been shown to function in mammals. CTCF is involved in diverse nuclear activities, and recent studies suggest that the proteins with which it associates and the DNA sequences that it targets may underlie these various roles. Here we show that the Drosophila homolog of CTCF (dCTCF) aligns in the genome with other Drosophila insulator proteins such as Suppressor of Hairy wing [SU(HW)] and Boundary Element Associated Factor of 32 kDa (BEAF-32) at the borders of H3K27me3 domains, which are also enriched for associated insulator proteins and additional cofactors. RNAi depletion of dCTCF and combinatorial knockdown of gene expression for other Drosophila insulator proteins leads to a reduction in H3K27me3 levels within repressed domains, suggesting that insulators are important for the maintenance of appropriate repressive chromatin structure in Polycomb (Pc) domains. These results shed new insights into the roles of insulators in chromatin domain organization and support recent models suggesting that insulators underlie interactions important for Pc-mediated repression. We reveal an important relationship between dCTCF and other Drosophila insulator proteins and speculate that vertebrate CTCF may also align with other nuclear proteins to accomplish similar functions.

Optimizing multiple sequence alignments using a genetic algorithm based on three objectives: structural information, non-gaps percentage and totally conserved columns.

Science.gov (United States)

Ortuño, Francisco M; Valenzuela, Olga; Rojas, Fernando; Pomares, Hector; Florido, Javier P; Urquiza, Jose M; Rojas, Ignacio

2013-09-01

Multiple sequence alignments (MSAs) are widely used approaches in bioinformatics to carry out other tasks such as structure predictions, biological function analyses or phylogenetic modeling. However, current tools usually provide partially optimal alignments, as each one is focused on specific biological features. Thus, the same set of sequences can produce different alignments, above all when sequences are less similar. Consequently, researchers and biologists do not agree about which is the most suitable way to evaluate MSAs. Recent evaluations tend to use more complex scores including further biological features. Among them, 3D structures are increasingly being used to evaluate alignments. Because structures are more conserved in proteins than sequences, scores with structural information are better suited to evaluate more distant relationships between sequences. The proposed multiobjective algorithm, based on the non-dominated sorting genetic algorithm, aims to jointly optimize three objectives: STRIKE score, non-gaps percentage and totally conserved columns. It was significantly assessed on the BAliBASE benchmark according to the Kruskal-Wallis test (P algorithm also outperforms other aligners, such as ClustalW, Multiple Sequence Alignment Genetic Algorithm (MSA-GA), PRRP, DIALIGN, Hidden Markov Model Training (HMMT), Pattern-Induced Multi-sequence Alignment (PIMA), MULTIALIGN, Sequence Alignment Genetic Algorithm (SAGA), PILEUP, Rubber Band Technique Genetic Algorithm (RBT-GA) and Vertical Decomposition Genetic Algorithm (VDGA), according to the Wilcoxon signed-rank test (P 0.05) with the advantage of being able to use less structures. Structural information is included within the objective function to evaluate more accurately the obtained alignments. The source code is available at http://www.ugr.es/~fortuno/MOSAStrE/MO-SAStrE.zip.

Multidimensional oriented solid-state NMR experiments enable the sequential assignment of uniformly 15N labeled integral membrane proteins in magnetically aligned lipid bilayers

International Nuclear Information System (INIS)

Mote, Kaustubh R.; Gopinath, T.; Traaseth, Nathaniel J.; Kitchen, Jason; Gor’kov, Peter L.; Brey, William W.; Veglia, Gianluigi

2011-01-01

Oriented solid-state NMR is the most direct methodology to obtain the orientation of membrane proteins with respect to the lipid bilayer. The method consists of measuring 1 H- 15 N dipolar couplings (DC) and 15 N anisotropic chemical shifts (CSA) for membrane proteins that are uniformly aligned with respect to the membrane bilayer. A significant advantage of this approach is that tilt and azimuthal (rotational) angles of the protein domains can be directly derived from analytical expression of DC and CSA values, or, alternatively, obtained by refining protein structures using these values as harmonic restraints in simulated annealing calculations. The Achilles’ heel of this approach is the lack of suitable experiments for sequential assignment of the amide resonances. In this Article, we present a new pulse sequence that integrates proton driven spin diffusion (PDSD) with sensitivity-enhanced PISEMA in a 3D experiment ([ 1 H, 15 N]-SE-PISEMA-PDSD). The incorporation of 2D 15 N/ 15 N spin diffusion experiments into this new 3D experiment leads to the complete and unambiguous assignment of the 15 N resonances. The feasibility of this approach is demonstrated for the membrane protein sarcolipin reconstituted in magnetically aligned lipid bicelles. Taken with low electric field probe technology, this approach will propel the determination of sequential assignment as well as structure and topology of larger integral membrane proteins in aligned lipid bilayers.

A Review of Flood Loss Models as Basis for Harmonization and Benchmarking.

Directory of Open Access Journals (Sweden)

Tina Gerl

Full Text Available Risk-based approaches have been increasingly accepted and operationalized in flood risk management during recent decades. For instance, commercial flood risk models are used by the insurance industry to assess potential losses, establish the pricing of policies and determine reinsurance needs. Despite considerable progress in the development of loss estimation tools since the 1980s, loss estimates still reflect high uncertainties and disparities that often lead to questioning their quality. This requires an assessment of the validity and robustness of loss models as it affects prioritization and investment decision in flood risk management as well as regulatory requirements and business decisions in the insurance industry. Hence, more effort is needed to quantify uncertainties and undertake validations. Due to a lack of detailed and reliable flood loss data, first order validations are difficult to accomplish, so that model comparisons in terms of benchmarking are essential. It is checked if the models are informed by existing data and knowledge and if the assumptions made in the models are aligned with the existing knowledge. When this alignment is confirmed through validation or benchmarking exercises, the user gains confidence in the models. Before these benchmarking exercises are feasible, however, a cohesive survey of existing knowledge needs to be undertaken. With that aim, this work presents a review of flood loss-or flood vulnerability-relationships collected from the public domain and some professional sources. Our survey analyses 61 sources consisting of publications or software packages, of which 47 are reviewed in detail. This exercise results in probably the most complete review of flood loss models to date containing nearly a thousand vulnerability functions. These functions are highly heterogeneous and only about half of the loss models are found to be accompanied by explicit validation at the time of their proposal. This paper

A Review of Flood Loss Models as Basis for Harmonization and Benchmarking.

Science.gov (United States)

Gerl, Tina; Kreibich, Heidi; Franco, Guillermo; Marechal, David; Schröter, Kai

2016-01-01

Risk-based approaches have been increasingly accepted and operationalized in flood risk management during recent decades. For instance, commercial flood risk models are used by the insurance industry to assess potential losses, establish the pricing of policies and determine reinsurance needs. Despite considerable progress in the development of loss estimation tools since the 1980s, loss estimates still reflect high uncertainties and disparities that often lead to questioning their quality. This requires an assessment of the validity and robustness of loss models as it affects prioritization and investment decision in flood risk management as well as regulatory requirements and business decisions in the insurance industry. Hence, more effort is needed to quantify uncertainties and undertake validations. Due to a lack of detailed and reliable flood loss data, first order validations are difficult to accomplish, so that model comparisons in terms of benchmarking are essential. It is checked if the models are informed by existing data and knowledge and if the assumptions made in the models are aligned with the existing knowledge. When this alignment is confirmed through validation or benchmarking exercises, the user gains confidence in the models. Before these benchmarking exercises are feasible, however, a cohesive survey of existing knowledge needs to be undertaken. With that aim, this work presents a review of flood loss-or flood vulnerability-relationships collected from the public domain and some professional sources. Our survey analyses 61 sources consisting of publications or software packages, of which 47 are reviewed in detail. This exercise results in probably the most complete review of flood loss models to date containing nearly a thousand vulnerability functions. These functions are highly heterogeneous and only about half of the loss models are found to be accompanied by explicit validation at the time of their proposal. This paper exemplarily presents

A Review of Flood Loss Models as Basis for Harmonization and Benchmarking

Science.gov (United States)

Kreibich, Heidi; Franco, Guillermo; Marechal, David

2016-01-01

Risk-based approaches have been increasingly accepted and operationalized in flood risk management during recent decades. For instance, commercial flood risk models are used by the insurance industry to assess potential losses, establish the pricing of policies and determine reinsurance needs. Despite considerable progress in the development of loss estimation tools since the 1980s, loss estimates still reflect high uncertainties and disparities that often lead to questioning their quality. This requires an assessment of the validity and robustness of loss models as it affects prioritization and investment decision in flood risk management as well as regulatory requirements and business decisions in the insurance industry. Hence, more effort is needed to quantify uncertainties and undertake validations. Due to a lack of detailed and reliable flood loss data, first order validations are difficult to accomplish, so that model comparisons in terms of benchmarking are essential. It is checked if the models are informed by existing data and knowledge and if the assumptions made in the models are aligned with the existing knowledge. When this alignment is confirmed through validation or benchmarking exercises, the user gains confidence in the models. Before these benchmarking exercises are feasible, however, a cohesive survey of existing knowledge needs to be undertaken. With that aim, this work presents a review of flood loss–or flood vulnerability–relationships collected from the public domain and some professional sources. Our survey analyses 61 sources consisting of publications or software packages, of which 47 are reviewed in detail. This exercise results in probably the most complete review of flood loss models to date containing nearly a thousand vulnerability functions. These functions are highly heterogeneous and only about half of the loss models are found to be accompanied by explicit validation at the time of their proposal. This paper exemplarily

Improving your target-template alignment with MODalign.

KAUST Repository

Barbato, Alessandro; Benkert, Pascal; Schwede, Torsten; Tramontano, Anna; Kosinski, Jan

2012-01-01

, upon modification of the target-template alignment, updates the multiple sequence alignments of the two protein families, their conservation score, secondary structure and solvent accessibility values, and local quality scores of the implied three

Benchmarking local healthcare-associated infections: Available benchmarks and interpretation challenges

Directory of Open Access Journals (Sweden)

Aiman El-Saed

2013-10-01

Full Text Available Summary: Growing numbers of healthcare facilities are routinely collecting standardized data on healthcare-associated infection (HAI, which can be used not only to track internal performance but also to compare local data to national and international benchmarks. Benchmarking overall (crude HAI surveillance metrics without accounting or adjusting for potential confounders can result in misleading conclusions. Methods commonly used to provide risk-adjusted metrics include multivariate logistic regression analysis, stratification, indirect standardization, and restrictions. The characteristics of recognized benchmarks worldwide, including the advantages and limitations are described. The choice of the right benchmark for the data from the Gulf Cooperation Council (GCC states is challenging. The chosen benchmark should have similar data collection and presentation methods. Additionally, differences in surveillance environments including regulations should be taken into consideration when considering such a benchmark. The GCC center for infection control took some steps to unify HAI surveillance systems in the region. GCC hospitals still need to overcome legislative and logistic difficulties in sharing data to create their own benchmark. The availability of a regional GCC benchmark may better enable health care workers and researchers to obtain more accurate and realistic comparisons. Keywords: Benchmarking, Comparison, Surveillance, Healthcare-associated infections

HIV-specific probabilistic models of protein evolution.

Directory of Open Access Journals (Sweden)

David C Nickle

2007-06-01

Full Text Available Comparative sequence analyses, including such fundamental bioinformatics techniques as similarity searching, sequence alignment and phylogenetic inference, have become a mainstay for researchers studying type 1 Human Immunodeficiency Virus (HIV-1 genome structure and evolution. Implicit in comparative analyses is an underlying model of evolution, and the chosen model can significantly affect the results. In general, evolutionary models describe the probabilities of replacing one amino acid character with another over a period of time. Most widely used evolutionary models for protein sequences have been derived from curated alignments of hundreds of proteins, usually based on mammalian genomes. It is unclear to what extent these empirical models are generalizable to a very different organism, such as HIV-1-the most extensively sequenced organism in existence. We developed a maximum likelihood model fitting procedure to a collection of HIV-1 alignments sampled from different viral genes, and inferred two empirical substitution models, suitable for describing between-and within-host evolution. Our procedure pools the information from multiple sequence alignments, and provided software implementation can be run efficiently in parallel on a computer cluster. We describe how the inferred substitution models can be used to generate scoring matrices suitable for alignment and similarity searches. Our models had a consistently superior fit relative to the best existing models and to parameter-rich data-driven models when benchmarked on independent HIV-1 alignments, demonstrating evolutionary biases in amino-acid substitution that are unique to HIV, and that are not captured by the existing models. The scoring matrices derived from the models showed a marked difference from common amino-acid scoring matrices. The use of an appropriate evolutionary model recovered a known viral transmission history, whereas a poorly chosen model introduced phylogenetic

Maximising Benefit from Defence Research: A Review of Defence Research and Technology for Alignment, Quality and Exploitation

National Research Council Canada - National Science Library

2006-01-01

.... We announced in the Strategy that we had set in place an evidence-based peer review of research alignment, quality and exploitation, net as a one-off exercise, but to set a benchmark for future...

ChromAlign: A two-step algorithmic procedure for time alignment of three-dimensional LC-MS chromatographic surfaces.

Science.gov (United States)

Sadygov, Rovshan G; Maroto, Fernando Martin; Hühmer, Andreas F R

2006-12-15

We present an algorithmic approach to align three-dimensional chromatographic surfaces of LC-MS data of complex mixture samples. The approach consists of two steps. In the first step, we prealign chromatographic profiles: two-dimensional projections of chromatographic surfaces. This is accomplished by correlation analysis using fast Fourier transforms. In this step, a temporal offset that maximizes the overlap and dot product between two chromatographic profiles is determined. In the second step, the algorithm generates correlation matrix elements between full mass scans of the reference and sample chromatographic surfaces. The temporal offset from the first step indicates a range of the mass scans that are possibly correlated, then the correlation matrix is calculated only for these mass scans. The correlation matrix carries information on highly correlated scans, but it does not itself determine the scan or time alignment. Alignment is determined as a path in the correlation matrix that maximizes the sum of the correlation matrix elements. The computational complexity of the optimal path generation problem is reduced by the use of dynamic programming. The program produces time-aligned surfaces. The use of the temporal offset from the first step in the second step reduces the computation time for generating the correlation matrix and speeds up the process. The algorithm has been implemented in a program, ChromAlign, developed in C++ language for the .NET2 environment in WINDOWS XP. In this work, we demonstrate the applications of ChromAlign to alignment of LC-MS surfaces of several datasets: a mixture of known proteins, samples from digests of surface proteins of T-cells, and samples prepared from digests of cerebrospinal fluid. ChromAlign accurately aligns the LC-MS surfaces we studied. In these examples, we discuss various aspects of the alignment by ChromAlign, such as constant time axis shifts and warping of chromatographic surfaces.

A generalized global alignment algorithm.

Science.gov (United States)

Huang, Xiaoqiu; Chao, Kun-Mao

2003-01-22

Homologous sequences are sometimes similar over some regions but different over other regions. Homologous sequences have a much lower global similarity if the different regions are much longer than the similar regions. We present a generalized global alignment algorithm for comparing sequences with intermittent similarities, an ordered list of similar regions separated by different regions. A generalized global alignment model is defined to handle sequences with intermittent similarities. A dynamic programming algorithm is designed to compute an optimal general alignment in time proportional to the product of sequence lengths and in space proportional to the sum of sequence lengths. The algorithm is implemented as a computer program named GAP3 (Global Alignment Program Version 3). The generalized global alignment model is validated by experimental results produced with GAP3 on both DNA and protein sequences. The GAP3 program extends the ability of standard global alignment programs to recognize homologous sequences of lower similarity. The GAP3 program is freely available for academic use at http://bioinformatics.iastate.edu/aat/align/align.html.

Combining Rosetta with molecular dynamics (MD): A benchmark of the MD-based ensemble protein design.

Science.gov (United States)

Ludwiczak, Jan; Jarmula, Adam; Dunin-Horkawicz, Stanislaw

2018-07-01

Computational protein design is a set of procedures for computing amino acid sequences that will fold into a specified structure. Rosetta Design, a commonly used software for protein design, allows for the effective identification of sequences compatible with a given backbone structure, while molecular dynamics (MD) simulations can thoroughly sample near-native conformations. We benchmarked a procedure in which Rosetta design is started on MD-derived structural ensembles and showed that such a combined approach generates 20-30% more diverse sequences than currently available methods with only a slight increase in computation time. Importantly, the increase in diversity is achieved without a loss in the quality of the designed sequences assessed by their resemblance to natural sequences. We demonstrate that the MD-based procedure is also applicable to de novo design tasks started from backbone structures without any sequence information. In addition, we implemented a protocol that can be used to assess the stability of designed models and to select the best candidates for experimental validation. In sum our results demonstrate that the MD ensemble-based flexible backbone design can be a viable method for protein design, especially for tasks that require a large pool of diverse sequences. Copyright © 2018 Elsevier Inc. All rights reserved.

Multidimensional oriented solid-state NMR experiments enable the sequential assignment of uniformly 15N labeled integral membrane proteins in magnetically aligned lipid bilayers.

Science.gov (United States)

Mote, Kaustubh R; Gopinath, T; Traaseth, Nathaniel J; Kitchen, Jason; Gor'kov, Peter L; Brey, William W; Veglia, Gianluigi

2011-11-01

Oriented solid-state NMR is the most direct methodology to obtain the orientation of membrane proteins with respect to the lipid bilayer. The method consists of measuring (1)H-(15)N dipolar couplings (DC) and (15)N anisotropic chemical shifts (CSA) for membrane proteins that are uniformly aligned with respect to the membrane bilayer. A significant advantage of this approach is that tilt and azimuthal (rotational) angles of the protein domains can be directly derived from analytical expression of DC and CSA values, or, alternatively, obtained by refining protein structures using these values as harmonic restraints in simulated annealing calculations. The Achilles' heel of this approach is the lack of suitable experiments for sequential assignment of the amide resonances. In this Article, we present a new pulse sequence that integrates proton driven spin diffusion (PDSD) with sensitivity-enhanced PISEMA in a 3D experiment ([(1)H,(15)N]-SE-PISEMA-PDSD). The incorporation of 2D (15)N/(15)N spin diffusion experiments into this new 3D experiment leads to the complete and unambiguous assignment of the (15)N resonances. The feasibility of this approach is demonstrated for the membrane protein sarcolipin reconstituted in magnetically aligned lipid bicelles. Taken with low electric field probe technology, this approach will propel the determination of sequential assignment as well as structure and topology of larger integral membrane proteins in aligned lipid bilayers. © Springer Science+Business Media B.V. 2011

Self-benchmarking Guide for Laboratory Buildings: Metrics, Benchmarks, Actions

Energy Technology Data Exchange (ETDEWEB)

Mathew, Paul; Greenberg, Steve; Sartor, Dale

2009-07-13

This guide describes energy efficiency metrics and benchmarks that can be used to track the performance of and identify potential opportunities to reduce energy use in laboratory buildings. This guide is primarily intended for personnel who have responsibility for managing energy use in existing laboratory facilities - including facilities managers, energy managers, and their engineering consultants. Additionally, laboratory planners and designers may also use the metrics and benchmarks described in this guide for goal-setting in new construction or major renovation. This guide provides the following information: (1) A step-by-step outline of the benchmarking process. (2) A set of performance metrics for the whole building as well as individual systems. For each metric, the guide provides a definition, performance benchmarks, and potential actions that can be inferred from evaluating this metric. (3) A list and descriptions of the data required for computing the metrics. This guide is complemented by spreadsheet templates for data collection and for computing the benchmarking metrics. This guide builds on prior research supported by the national Laboratories for the 21st Century (Labs21) program, supported by the U.S. Department of Energy and the U.S. Environmental Protection Agency. Much of the benchmarking data are drawn from the Labs21 benchmarking database and technical guides. Additional benchmark data were obtained from engineering experts including laboratory designers and energy managers.

Genomic multiple sequence alignments: refinement using a genetic algorithm

Directory of Open Access Journals (Sweden)

Lefkowitz Elliot J

2005-08-01

slightly; but significantly, this occurred at the same time that the overall alignment length decreased – through the removal of gaps – by approximately 200 gapped regions representing roughly 1,300 gaps. Conclusion We have implemented a genetic algorithm in parallel mode to optimize multiple genomic sequence alignments initially generated by various alignment tools. Benchmarking experiments showed that the refinement algorithm improved genomic sequence alignments within a reasonable period of time.

Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives.

Science.gov (United States)

Lagarde, Nathalie; Zagury, Jean-François; Montes, Matthieu

2015-07-27

Virtual screening methods are commonly used nowadays in drug discovery processes. However, to ensure their reliability, they have to be carefully evaluated. The evaluation of these methods is often realized in a retrospective way, notably by studying the enrichment of benchmarking data sets. To this purpose, numerous benchmarking data sets were developed over the years, and the resulting improvements led to the availability of high quality benchmarking data sets. However, some points still have to be considered in the selection of the active compounds, decoys, and protein structures to obtain optimal benchmarking data sets.

Efficient alignment-free DNA barcode analytics.

Science.gov (United States)

Kuksa, Pavel; Pavlovic, Vladimir

2009-11-10

In this work we consider barcode DNA analysis problems and address them using alternative, alignment-free methods and representations which model sequences as collections of short sequence fragments (features). The methods use fixed-length representations (spectrum) for barcode sequences to measure similarities or dissimilarities between sequences coming from the same or different species. The spectrum-based representation not only allows for accurate and computationally efficient species classification, but also opens possibility for accurate clustering analysis of putative species barcodes and identification of critical within-barcode loci distinguishing barcodes of different sample groups. New alignment-free methods provide highly accurate and fast DNA barcode-based identification and classification of species with substantial improvements in accuracy and speed over state-of-the-art barcode analysis methods. We evaluate our methods on problems of species classification and identification using barcodes, important and relevant analytical tasks in many practical applications (adverse species movement monitoring, sampling surveys for unknown or pathogenic species identification, biodiversity assessment, etc.) On several benchmark barcode datasets, including ACG, Astraptes, Hesperiidae, Fish larvae, and Birds of North America, proposed alignment-free methods considerably improve prediction accuracy compared to prior results. We also observe significant running time improvements over the state-of-the-art methods. Our results show that newly developed alignment-free methods for DNA barcoding can efficiently and with high accuracy identify specimens by examining only few barcode features, resulting in increased scalability and interpretability of current computational approaches to barcoding.

Protein alignment algorithms with an efficient backtracking routine on multiple GPUs

Directory of Open Access Journals (Sweden)

Kierzynka Michal

2011-05-01

Full Text Available Abstract Background Pairwise sequence alignment methods are widely used in biological research. The increasing number of sequences is perceived as one of the upcoming challenges for sequence alignment methods in the nearest future. To overcome this challenge several GPU (Graphics Processing Unit computing approaches have been proposed lately. These solutions show a great potential of a GPU platform but in most cases address the problem of sequence database scanning and computing only the alignment score whereas the alignment itself is omitted. Thus, the need arose to implement the global and semiglobal Needleman-Wunsch, and Smith-Waterman algorithms with a backtracking procedure which is needed to construct the alignment. Results In this paper we present the solution that performs the alignment of every given sequence pair, which is a required step for progressive multiple sequence alignment methods, as well as for DNA recognition at the DNA assembly stage. Performed tests show that the implementation, with performance up to 6.3 GCUPS on a single GPU for affine gap penalties, is very efficient in comparison to other CPU and GPU-based solutions. Moreover, multiple GPUs support with load balancing makes the application very scalable. Conclusions The article shows that the backtracking procedure of the sequence alignment algorithms may be designed to fit in with the GPU architecture. Therefore, our algorithm, apart from scores, is able to compute pairwise alignments. This opens a wide range of new possibilities, allowing other methods from the area of molecular biology to take advantage of the new computational architecture. Performed tests show that the efficiency of the implementation is excellent. Moreover, the speed of our GPU-based algorithms can be almost linearly increased when using more than one graphics card.

Alignment of dipole magnet in micro-beam line of HIRFL

International Nuclear Information System (INIS)

Wang Shaoming; Chen Wenjun; Yang Shengli; Cai Guozhu; Guo Yizhen; Zhou Guangming; Man Kaidi; Song Mingtao

2010-01-01

Microbeam irradiation facility is an experiment platform, which can reduce the beam-spot on the irradiated sample to micrometer level, and can accurately locate and count the radioactive particles. It is a powerful research tool for the irradiation material science, irradiation biology, irradiation biomedicine and micro mechanical machining. The microbeam irradiation facility requires the precise work for installation and alignment. These conditions make magnet's change for directions and positions because the location space of dipole magnets in micro-beam line of HIRFL (Heavy Ion Research Facility in Lanzhou) is very small. It is a challenge for the installation and alignment work of magnets. It was solved by transforming coordinates of benchmarks of magnets, which controlled the error of magnet setup within error tolerance range. (authors)

Using structure to explore the sequence alignment space of remote homologs.

Science.gov (United States)

Kuziemko, Andrew; Honig, Barry; Petrey, Donald

2011-10-01

Protein structure modeling by homology requires an accurate sequence alignment between the query protein and its structural template. However, sequence alignment methods based on dynamic programming (DP) are typically unable to generate accurate alignments for remote sequence homologs, thus limiting the applicability of modeling methods. A central problem is that the alignment that is "optimal" in terms of the DP score does not necessarily correspond to the alignment that produces the most accurate structural model. That is, the correct alignment based on structural superposition will generally have a lower score than the optimal alignment obtained from sequence. Variations of the DP algorithm have been developed that generate alternative alignments that are "suboptimal" in terms of the DP score, but these still encounter difficulties in detecting the correct structural alignment. We present here a new alternative sequence alignment method that relies heavily on the structure of the template. By initially aligning the query sequence to individual fragments in secondary structure elements and combining high-scoring fragments that pass basic tests for "modelability", we can generate accurate alignments within a small ensemble. Our results suggest that the set of sequences that can currently be modeled by homology can be greatly extended.

Accelerating Smith-Waterman Alignment for Protein Database Search Using Frequency Distance Filtration Scheme Based on CPU-GPU Collaborative System

Directory of Open Access Journals (Sweden)

Yu Liu

2015-01-01

Full Text Available The Smith-Waterman (SW algorithm has been widely utilized for searching biological sequence databases in bioinformatics. Recently, several works have adopted the graphic card with Graphic Processing Units (GPUs and their associated CUDA model to enhance the performance of SW computations. However, these works mainly focused on the protein database search by using the intertask parallelization technique, and only using the GPU capability to do the SW computations one by one. Hence, in this paper, we will propose an efficient SW alignment method, called CUDA-SWfr, for the protein database search by using the intratask parallelization technique based on a CPU-GPU collaborative system. Before doing the SW computations on GPU, a procedure is applied on CPU by using the frequency distance filtration scheme (FDFS to eliminate the unnecessary alignments. The experimental results indicate that CUDA-SWfr runs 9.6 times and 96 times faster than the CPU-based SW method without and with FDFS, respectively.

Accelerating Smith-Waterman Alignment for Protein Database Search Using Frequency Distance Filtration Scheme Based on CPU-GPU Collaborative System.

Science.gov (United States)

Liu, Yu; Hong, Yang; Lin, Chun-Yuan; Hung, Che-Lun

2015-01-01

The Smith-Waterman (SW) algorithm has been widely utilized for searching biological sequence databases in bioinformatics. Recently, several works have adopted the graphic card with Graphic Processing Units (GPUs) and their associated CUDA model to enhance the performance of SW computations. However, these works mainly focused on the protein database search by using the intertask parallelization technique, and only using the GPU capability to do the SW computations one by one. Hence, in this paper, we will propose an efficient SW alignment method, called CUDA-SWfr, for the protein database search by using the intratask parallelization technique based on a CPU-GPU collaborative system. Before doing the SW computations on GPU, a procedure is applied on CPU by using the frequency distance filtration scheme (FDFS) to eliminate the unnecessary alignments. The experimental results indicate that CUDA-SWfr runs 9.6 times and 96 times faster than the CPU-based SW method without and with FDFS, respectively.

Benchmarking in University Toolbox

Directory of Open Access Journals (Sweden)

Katarzyna Kuźmicz

2015-06-01

Full Text Available In the face of global competition and rising challenges that higher education institutions (HEIs meet, it is imperative to increase innovativeness and efficiency of their management. Benchmarking can be the appropriate tool to search for a point of reference necessary to assess institution’s competitive position and learn from the best in order to improve. The primary purpose of the paper is to present in-depth analysis of benchmarking application in HEIs worldwide. The study involves indicating premises of using benchmarking in HEIs. It also contains detailed examination of types, approaches and scope of benchmarking initiatives. The thorough insight of benchmarking applications enabled developing classification of benchmarking undertakings in HEIs. The paper includes review of the most recent benchmarking projects and relating them to the classification according to the elaborated criteria (geographical range, scope, type of data, subject, support and continuity. The presented examples were chosen in order to exemplify different approaches to benchmarking in higher education setting. The study was performed on the basis of the published reports from benchmarking projects, scientific literature and the experience of the author from the active participation in benchmarking projects. The paper concludes with recommendations for university managers undertaking benchmarking, derived on the basis of the conducted analysis.

Library Benchmarking

Directory of Open Access Journals (Sweden)

Wiji Suwarno

2017-02-01

Full Text Available The term benchmarking has been encountered in the implementation of total quality (TQM or in Indonesian termed holistic quality management because benchmarking is a tool to look for ideas or learn from the library. Benchmarking is a processof measuring and comparing for continuous business process of systematic and continuous measurement, the process of measuring and comparing for continuous business process of an organization to get information that can help these organization improve their performance efforts.

FENDL neutronics benchmark: Specifications for the calculational neutronics and shielding benchmark

International Nuclear Information System (INIS)

Sawan, M.E.

1994-12-01

During the IAEA Advisory Group Meeting on ''Improved Evaluations and Integral Data Testing for FENDL'' held in Garching near Munich, Germany in the period 12-16 September 1994, the Working Group II on ''Experimental and Calculational Benchmarks on Fusion Neutronics for ITER'' recommended that a calculational benchmark representative of the ITER design should be developed. This report describes the neutronics and shielding calculational benchmark available for scientists interested in performing analysis for this benchmark. (author)

Progressive multiple sequence alignments from triplets

Directory of Open Access Journals (Sweden)

Stadler Peter F

2007-07-01

Full Text Available Abstract Background The quality of progressive sequence alignments strongly depends on the accuracy of the individual pairwise alignment steps since gaps that are introduced at one step cannot be removed at later aggregation steps. Adjacent insertions and deletions necessarily appear in arbitrary order in pairwise alignments and hence form an unavoidable source of errors. Research Here we present a modified variant of progressive sequence alignments that addresses both issues. Instead of pairwise alignments we use exact dynamic programming to align sequence or profile triples. This avoids a large fractions of the ambiguities arising in pairwise alignments. In the subsequent aggregation steps we follow the logic of the Neighbor-Net algorithm, which constructs a phylogenetic network by step-wisely replacing triples by pairs instead of combining pairs to singletons. To this end the three-way alignments are subdivided into two partial alignments, at which stage all-gap columns are naturally removed. This alleviates the "once a gap, always a gap" problem of progressive alignment procedures. Conclusion The three-way Neighbor-Net based alignment program aln3nn is shown to compare favorably on both protein sequences and nucleic acids sequences to other progressive alignment tools. In the latter case one easily can include scoring terms that consider secondary structure features. Overall, the quality of resulting alignments in general exceeds that of clustalw or other multiple alignments tools even though our software does not included heuristics for context dependent (mismatch scores.

Benchmarking and Performance Measurement.

Science.gov (United States)

Town, J. Stephen

This paper defines benchmarking and its relationship to quality management, describes a project which applied the technique in a library context, and explores the relationship between performance measurement and benchmarking. Numerous benchmarking methods contain similar elements: deciding what to benchmark; identifying partners; gathering…

Using structure to explore the sequence alignment space of remote homologs.

Directory of Open Access Journals (Sweden)

Andrew Kuziemko

2011-10-01

Full Text Available Protein structure modeling by homology requires an accurate sequence alignment between the query protein and its structural template. However, sequence alignment methods based on dynamic programming (DP are typically unable to generate accurate alignments for remote sequence homologs, thus limiting the applicability of modeling methods. A central problem is that the alignment that is "optimal" in terms of the DP score does not necessarily correspond to the alignment that produces the most accurate structural model. That is, the correct alignment based on structural superposition will generally have a lower score than the optimal alignment obtained from sequence. Variations of the DP algorithm have been developed that generate alternative alignments that are "suboptimal" in terms of the DP score, but these still encounter difficulties in detecting the correct structural alignment. We present here a new alternative sequence alignment method that relies heavily on the structure of the template. By initially aligning the query sequence to individual fragments in secondary structure elements and combining high-scoring fragments that pass basic tests for "modelability", we can generate accurate alignments within a small ensemble. Our results suggest that the set of sequences that can currently be modeled by homology can be greatly extended.

PR2ALIGN: a stand-alone software program and a web-server for protein sequence alignment using weighted biochemical properties of amino acids.

Science.gov (United States)

Kuznetsov, Igor B; McDuffie, Michael

2015-05-07

Alignment of amino acid sequences is the main sequence comparison method used in computational molecular biology. The selection of the amino acid substitution matrix best suitable for a given alignment problem is one of the most important decisions the user has to make. In a conventional amino acid substitution matrix all elements are fixed and their values cannot be easily adjusted. Moreover, most existing amino acid substitution matrices account for the average (dis)similarities between amino acid types and do not distinguish the contribution of a specific biochemical property to these (dis)similarities. PR2ALIGN is a stand-alone software program and a web-server that provide the functionality for implementing flexible user-specified alignment scoring functions and aligning pairs of amino acid sequences based on the comparison of the profiles of biochemical properties of these sequences. Unlike the conventional sequence alignment methods that use 20x20 fixed amino acid substitution matrices, PR2ALIGN uses a set of weighted biochemical properties of amino acids to measure the distance between pairs of aligned residues and to find an optimal minimal distance global alignment. The user can provide any number of amino acid properties and specify a weight for each property. The higher the weight for a given property, the more this property affects the final alignment. We show that in many cases the approach implemented in PR2ALIGN produces better quality pair-wise alignments than the conventional matrix-based approach. PR2ALIGN will be helpful for researchers who wish to align amino acid sequences by using flexible user-specified alignment scoring functions based on the biochemical properties of amino acids instead of the amino acid substitution matrix. To the best of the authors' knowledge, there are no existing stand-alone software programs or web-servers analogous to PR2ALIGN. The software is freely available from http://pr2align.rit.albany.edu.

Benchmarking in the Netherlands

International Nuclear Information System (INIS)

1999-01-01

In two articles an overview is given of the activities in the Dutch industry and energy sector with respect to benchmarking. In benchmarking operational processes of different competitive businesses are compared to improve your own performance. Benchmark covenants for energy efficiency between the Dutch government and industrial sectors contribute to a growth of the number of benchmark surveys in the energy intensive industry in the Netherlands. However, some doubt the effectiveness of the benchmark studies

Induced alignment and measurement of dipolar couplings of an SH2 domain through direct binding with filamentous phage

International Nuclear Information System (INIS)

Dahlke Ojennus, Deanna; Mitton-Fry, Rachel M.; Wuttke, Deborah S.

1999-01-01

Large residual 15 N- 1 H dipolar couplings have been measured in a Src homology II domain aligned at Pf1 bacteriophage concentrations an order of magnitude lower than used for induction of a similar degree of alignment of nucleic acids and highly acidic proteins. An increase in 1 H and 15 N protein linewidths and a decrease in T 2 and T 1 ρ relaxation time constants implicates a binding interaction between the protein and phage as the mechanism of alignment. However, the associated increased linewidth does not preclude the accurate measurement of large dipolar couplings in the aligned protein. A good correlation is observed between measured dipolar couplings and predicted values based on the high resolution NMR structure of the SH2 domain. The observation of binding-induced protein alignment promises to broaden the scope of alignment techniques by extending their applicability to proteins that are able to interact weakly with the alignment medium

WLUP benchmarks

International Nuclear Information System (INIS)

Leszczynski, Francisco

2002-01-01

The IAEA-WIMS Library Update Project (WLUP) is on the end stage. The final library will be released on 2002. It is a result of research and development made by more than ten investigators during 10 years. The organization of benchmarks for testing and choosing the best set of data has been coordinated by the author of this paper. It is presented the organization, name conventions, contents and documentation of WLUP benchmarks, and an updated list of the main parameters for all cases. First, the benchmarks objectives and types are given. Then, comparisons of results from different WIMSD libraries are included. Finally it is described the program QVALUE for analysis and plot of results. Some examples are given. The set of benchmarks implemented on this work is a fundamental tool for testing new multigroup libraries. (author)

Benchmarking electricity distribution

Energy Technology Data Exchange (ETDEWEB)

Watts, K. [Department of Justice and Attorney-General, QLD (Australia)

1995-12-31

Benchmarking has been described as a method of continuous improvement that involves an ongoing and systematic evaluation and incorporation of external products, services and processes recognised as representing best practice. It is a management tool similar to total quality management (TQM) and business process re-engineering (BPR), and is best used as part of a total package. This paper discusses benchmarking models and approaches and suggests a few key performance indicators that could be applied to benchmarking electricity distribution utilities. Some recent benchmarking studies are used as examples and briefly discussed. It is concluded that benchmarking is a strong tool to be added to the range of techniques that can be used by electricity distribution utilities and other organizations in search of continuous improvement, and that there is now a high level of interest in Australia. Benchmarking represents an opportunity for organizations to approach learning from others in a disciplined and highly productive way, which will complement the other micro-economic reforms being implemented in Australia. (author). 26 refs.

Benchmarking semantic web technology

CERN Document Server

García-Castro, R

2009-01-01

This book addresses the problem of benchmarking Semantic Web Technologies; first, from a methodological point of view, proposing a general methodology to follow in benchmarking activities over Semantic Web Technologies and, second, from a practical point of view, presenting two international benchmarking activities that involved benchmarking the interoperability of Semantic Web technologies using RDF(S) as the interchange language in one activity and OWL in the other.The book presents in detail how the different resources needed for these interoperability benchmarking activities were defined:

RUNE benchmarks

DEFF Research Database (Denmark)

Peña, Alfredo

This report contains the description of a number of benchmarks with the purpose of evaluating flow models for near-shore wind resource estimation. The benchmarks are designed based on the comprehensive database of observations that the RUNE coastal experiment established from onshore lidar...

MCNP neutron benchmarks

International Nuclear Information System (INIS)

Hendricks, J.S.; Whalen, D.J.; Cardon, D.A.; Uhle, J.L.

1991-01-01

Over 50 neutron benchmark calculations have recently been completed as part of an ongoing program to validate the MCNP Monte Carlo radiation transport code. The new and significant aspects of this work are as follows: These calculations are the first attempt at a validation program for MCNP and the first official benchmarking of version 4 of the code. We believe the chosen set of benchmarks is a comprehensive set that may be useful for benchmarking other radiation transport codes and data libraries. These calculations provide insight into how well neutron transport calculations can be expected to model a wide variety of problems

A study of quality measures for protein threading models

Directory of Open Access Journals (Sweden)

Rychlewski Leszek

2001-08-01

Full Text Available Abstract Background Prediction of protein structures is one of the fundamental challenges in biology today. To fully understand how well different prediction methods perform, it is necessary to use measures that evaluate their performance. Every two years, starting in 1994, the CASP (Critical Assessment of protein Structure Prediction process has been organized to evaluate the ability of different predictors to blindly predict the structure of proteins. To capture different features of the models, several measures have been developed during the CASP processes. However, these measures have not been examined in detail before. In an attempt to develop fully automatic measures that can be used in CASP, as well as in other type of benchmarking experiments, we have compared twenty-one measures. These measures include the measures used in CASP3 and CASP2 as well as have measures introduced later. We have studied their ability to distinguish between the better and worse models submitted to CASP3 and the correlation between them. Results Using a small set of 1340 models for 23 different targets we show that most methods correlate with each other. Most pairs of measures show a correlation coefficient of about 0.5. The correlation is slightly higher for measures of similar types. We found that a significant problem when developing automatic measures is how to deal with proteins of different length. Also the comparisons between different measures is complicated as many measures are dependent on the size of the target. We show that the manual assessment can be reproduced to about 70% using automatic measures. Alignment independent measures, detects slightly more of the models with the correct fold, while alignment dependent measures agree better when selecting the best models for each target. Finally we show that using automatic measures would, to a large extent, reproduce the assessors ranking of the predictors at CASP3. Conclusions We show that given a

Estimates of statistical significance for comparison of individual positions in multiple sequence alignments

Directory of Open Access Journals (Sweden)

Sadreyev Ruslan I

2004-08-01

Full Text Available Abstract Background Profile-based analysis of multiple sequence alignments (MSA allows for accurate comparison of protein families. Here, we address the problems of detecting statistically confident dissimilarities between (1 MSA position and a set of predicted residue frequencies, and (2 between two MSA positions. These problems are important for (i evaluation and optimization of methods predicting residue occurrence at protein positions; (ii detection of potentially misaligned regions in automatically produced alignments and their further refinement; and (iii detection of sites that determine functional or structural specificity in two related families. Results For problems (1 and (2, we propose analytical estimates of P-value and apply them to the detection of significant positional dissimilarities in various experimental situations. (a We compare structure-based predictions of residue propensities at a protein position to the actual residue frequencies in the MSA of homologs. (b We evaluate our method by the ability to detect erroneous position matches produced by an automatic sequence aligner. (c We compare MSA positions that correspond to residues aligned by automatic structure aligners. (d We compare MSA positions that are aligned by high-quality manual superposition of structures. Detected dissimilarities reveal shortcomings of the automatic methods for residue frequency prediction and alignment construction. For the high-quality structural alignments, the dissimilarities suggest sites of potential functional or structural importance. Conclusion The proposed computational method is of significant potential value for the analysis of protein families.

A Global Network Alignment Method Using Discrete Particle Swarm Optimization.

Science.gov (United States)

Huang, Jiaxiang; Gong, Maoguo; Ma, Lijia

2016-10-19

Molecular interactions data increase exponentially with the advance of biotechnology. This makes it possible and necessary to comparatively analyse the different data at a network level. Global network alignment is an important network comparison approach to identify conserved subnetworks and get insight into evolutionary relationship across species. Network alignment which is analogous to subgraph isomorphism is known to be an NP-hard problem. In this paper, we introduce a novel heuristic Particle-Swarm-Optimization based Network Aligner (PSONA), which optimizes a weighted global alignment model considering both protein sequence similarity and interaction conservations. The particle statuses and status updating rules are redefined in a discrete form by using permutation. A seed-and-extend strategy is employed to guide the searching for the superior alignment. The proposed initialization method "seeds" matches with high sequence similarity into the alignment, which guarantees the functional coherence of the mapping nodes. A greedy local search method is designed as the "extension" procedure to iteratively optimize the edge conservations. PSONA is compared with several state-of-art methods on ten network pairs combined by five species. The experimental results demonstrate that the proposed aligner can map the proteins with high functional coherence and can be used as a booster to effectively refine the well-studied aligners.

Web-Beagle: a web server for the alignment of RNA secondary structures.

Science.gov (United States)

Mattei, Eugenio; Pietrosanto, Marco; Ferrè, Fabrizio; Helmer-Citterich, Manuela

2015-07-01

Web-Beagle (http://beagle.bio.uniroma2.it) is a web server for the pairwise global or local alignment of RNA secondary structures. The server exploits a new encoding for RNA secondary structure and a substitution matrix of RNA structural elements to perform RNA structural alignments. The web server allows the user to compute up to 10 000 alignments in a single run, taking as input sets of RNA sequences and structures or primary sequences alone. In the latter case, the server computes the secondary structure prediction for the RNAs on-the-fly using RNAfold (free energy minimization). The user can also compare a set of input RNAs to one of five pre-compiled RNA datasets including lncRNAs and 3' UTRs. All types of comparison produce in output the pairwise alignments along with structural similarity and statistical significance measures for each resulting alignment. A graphical color-coded representation of the alignments allows the user to easily identify structural similarities between RNAs. Web-Beagle can be used for finding structurally related regions in two or more RNAs, for the identification of homologous regions or for functional annotation. Benchmark tests show that Web-Beagle has lower computational complexity, running time and better performances than other available methods. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Benchmark selection

DEFF Research Database (Denmark)

Hougaard, Jens Leth; Tvede, Mich

2002-01-01

Within a production theoretic framework, this paper considers an axiomatic approach to benchmark selection. It is shown that two simple and weak axioms; efficiency and comprehensive monotonicity characterize a natural family of benchmarks which typically becomes unique. Further axioms are added...... in order to obtain a unique selection...

Analysis of the Numerical Diffusion in Anisotropic Mediums: Benchmarks for Magnetic Field Aligned Meshes in Space Propulsion Simulations

Directory of Open Access Journals (Sweden)

Daniel Pérez-Grande

2016-11-01

Full Text Available This manuscript explores numerical errors in highly anisotropic diffusion problems. First, the paper addresses the use of regular structured meshes in numerical solutions versus meshes aligned with the preferential directions of the problem. Numerical diffusion in structured meshes is quantified by solving the classical anisotropic diffusion problem; the analysis is exemplified with the application to a numerical model of conducting fluids under magnetic confinement, where rates of transport in directions parallel and perpendicular to a magnetic field are quite different. Numerical diffusion errors in this problem promote the use of magnetic field aligned meshes (MFAM. The generation of this type of meshes presents some challenges; several meshing strategies are implemented and analyzed in order to provide insight into achieving acceptable mesh regularity. Second, Gradient Reconstruction methods for magnetically aligned meshes are addressed and numerical errors are compared for the structured and magnetically aligned meshes. It is concluded that using the latter provides a more correct and straightforward approach to solving problems where anisotropicity is present, especially, if the anisotropicity level is high or difficult to quantify. The conclusions of the study may be extrapolated to the study of anisotropic flows different from conducting fluids.

Benchmarking school nursing practice: the North West Regional Benchmarking Group

OpenAIRE

Littler, Nadine; Mullen, Margaret; Beckett, Helen; Freshney, Alice; Pinder, Lynn

2016-01-01

It is essential that the quality of care is reviewed regularly through robust processes such as benchmarking to ensure all outcomes and resources are evidence-based so that children and young people’s needs are met effectively. This article provides an example of the use of benchmarking in school nursing practice. Benchmarking has been defined as a process for finding, adapting and applying best practices (Camp, 1994). This concept was first adopted in the 1970s ‘from industry where it was us...

15N and 31P solid-state NMR study of transmembrane domain alignment of M2 protein of influenza A virus in hydrated cylindrical lipid bilayers confined to anodic aluminum oxide nanopores.

Science.gov (United States)

Chekmenev, Eduard Y; Hu, Jun; Gor'kov, Peter L; Brey, William W; Cross, Timothy A; Ruuge, Andres; Smirnov, Alex I

2005-04-01

This communication reports the first example of a high resolution solid-state 15N 2D PISEMA NMR spectrum of a transmembrane peptide aligned using hydrated cylindrical lipid bilayers formed inside nanoporous anodic aluminum oxide (AAO) substrates. The transmembrane domain SSDPLVVA(A-15N)SIIGILHLILWILDRL of M2 protein from influenza A virus was reconstituted in hydrated 1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine bilayers that were macroscopically aligned by a conventional micro slide glass support or by the AAO nanoporous substrate. 15N and 31P NMR spectra demonstrate that both the phospholipids and the protein transmembrane domain are uniformly aligned in the nanopores. Importantly, nanoporous AAO substrates may offer several advantages for membrane protein alignment in solid-state NMR studies compared to conventional methods. Specifically, higher thermal conductivity of aluminum oxide is expected to suppress thermal gradients associated with inhomogeneous radio frequency heating. Another important advantage of the nanoporous AAO substrate is its excellent accessibility to the bilayer surface for exposure to solute molecules. Such high accessibility achieved through the substrate nanochannel network could facilitate a wide range of structure-function studies of membrane proteins by solid-state NMR.

Improved image alignment method in application to X-ray images and biological images.

Science.gov (United States)

Wang, Ching-Wei; Chen, Hsiang-Chou

2013-08-01

Alignment of medical images is a vital component of a large number of applications throughout the clinical track of events; not only within clinical diagnostic settings, but prominently so in the area of planning, consummation and evaluation of surgical and radiotherapeutical procedures. However, image registration of medical images is challenging because of variations on data appearance, imaging artifacts and complex data deformation problems. Hence, the aim of this study is to develop a robust image alignment method for medical images. An improved image registration method is proposed, and the method is evaluated with two types of medical data, including biological microscopic tissue images and dental X-ray images and compared with five state-of-the-art image registration techniques. The experimental results show that the presented method consistently performs well on both types of medical images, achieving 88.44 and 88.93% averaged registration accuracies for biological tissue images and X-ray images, respectively, and outperforms the benchmark methods. Based on the Tukey's honestly significant difference test and Fisher's least square difference test tests, the presented method performs significantly better than all existing methods (P ≤ 0.001) for tissue image alignment, and for the X-ray image registration, the proposed method performs significantly better than the two benchmark b-spline approaches (P < 0.001). The software implementation of the presented method and the data used in this study are made publicly available for scientific communities to use (http://www-o.ntust.edu.tw/∼cweiwang/ImprovedImageRegistration/). cweiwang@mail.ntust.edu.tw.

Interactive benchmarking

DEFF Research Database (Denmark)

Lawson, Lartey; Nielsen, Kurt

2005-01-01

We discuss individual learning by interactive benchmarking using stochastic frontier models. The interactions allow the user to tailor the performance evaluation to preferences and explore alternative improvement strategies by selecting and searching the different frontiers using directional...... in the suggested benchmarking tool. The study investigates how different characteristics on dairy farms influences the technical efficiency....

Verification and validation benchmarks.

Energy Technology Data Exchange (ETDEWEB)

Oberkampf, William Louis; Trucano, Timothy Guy

2007-02-01

Verification and validation (V&V) are the primary means to assess the accuracy and reliability of computational simulations. V&V methods and procedures have fundamentally improved the credibility of simulations in several high-consequence fields, such as nuclear reactor safety, underground nuclear waste storage, and nuclear weapon safety. Although the terminology is not uniform across engineering disciplines, code verification deals with assessing the reliability of the software coding, and solution verification deals with assessing the numerical accuracy of the solution to a computational model. Validation addresses the physics modeling accuracy of a computational simulation by comparing the computational results with experimental data. Code verification benchmarks and validation benchmarks have been constructed for a number of years in every field of computational simulation. However, no comprehensive guidelines have been proposed for the construction and use of V&V benchmarks. For example, the field of nuclear reactor safety has not focused on code verification benchmarks, but it has placed great emphasis on developing validation benchmarks. Many of these validation benchmarks are closely related to the operations of actual reactors at near-safety-critical conditions, as opposed to being more fundamental-physics benchmarks. This paper presents recommendations for the effective design and use of code verification benchmarks based on manufactured solutions, classical analytical solutions, and highly accurate numerical solutions. In addition, this paper presents recommendations for the design and use of validation benchmarks, highlighting the careful design of building-block experiments, the estimation of experimental measurement uncertainty for both inputs and outputs to the code, validation metrics, and the role of model calibration in validation. It is argued that the understanding of predictive capability of a computational model is built on the level of

Benchmarking of nuclear economics tools

International Nuclear Information System (INIS)

Moore, Megan; Korinny, Andriy; Shropshire, David; Sadhankar, Ramesh

2017-01-01

Highlights: • INPRO and GIF economic tools exhibited good alignment in total capital cost estimation. • Subtle discrepancies in the cost result from differences in financing and the fuel cycle assumptions. • A common set of assumptions was found to reduce the discrepancies to 1% or less. • Opportunities for harmonisation of economic tools exists. - Abstract: Benchmarking of the economics methodologies developed by the Generation IV International Forum (GIF) and the International Atomic Energy Agency’s International Project on Innovative Nuclear Reactors and Fuel Cycles (INPRO), was performed for three Generation IV nuclear energy systems. The Economic Modeling Working Group of GIF developed an Excel based spreadsheet package, G4ECONS (Generation 4 Excel-based Calculation Of Nuclear Systems), to calculate the total capital investment cost (TCIC) and the levelised unit energy cost (LUEC). G4ECONS is sufficiently generic in the sense that it can accept the types of projected input, performance and cost data that are expected to become available for Generation IV systems through various development phases and that it can model both open and closed fuel cycles. The Nuclear Energy System Assessment (NESA) Economic Support Tool (NEST) was developed to enable an economic analysis using the INPRO methodology to easily calculate outputs including the TCIC, LUEC and other financial figures of merit including internal rate of return, return of investment and net present value. NEST is also Excel based and can be used to evaluate nuclear reactor systems using the open fuel cycle, MOX (mixed oxide) fuel recycling and closed cycles. A Super Critical Water-cooled Reactor system with an open fuel cycle and two Fast Reactor systems, one with a break-even fuel cycle and another with a burner fuel cycle, were selected for the benchmarking exercise. Published data on capital and operating costs were used for economics analyses using G4ECONS and NEST tools. Both G4ECONS and

Structural re-alignment in an immunologic surface region of ricin A chain

Energy Technology Data Exchange (ETDEWEB)

Zemla, A T; Zhou, C E

2007-07-24

We compared structure alignments generated by several protein structure comparison programs to determine whether existing methods would satisfactorily align residues at a highly conserved position within an immunogenic loop in ribosome inactivating proteins (RIPs). Using default settings, structure alignments generated by several programs (CE, DaliLite, FATCAT, LGA, MAMMOTH, MATRAS, SHEBA, SSM) failed to align the respective conserved residues, although LGA reported correct residue-residue (R-R) correspondences when the beta-carbon (Cb) position was used as the point of reference in the alignment calculations. Further tests using variable points of reference indicated that points distal from the beta carbon along a vector connecting the alpha and beta carbons yielded rigid structural alignments in which residues known to be highly conserved in RIPs were reported as corresponding residues in structural comparisons between ricin A chain, abrin-A, and other RIPs. Results suggest that approaches to structure alignment employing alternate point representations corresponding to side chain position may yield structure alignments that are more consistent with observed conservation of functional surface residues than do standard alignment programs, which apply uniform criteria for alignment (i.e., alpha carbon (Ca) as point of reference) along the entirety of the peptide chain. We present the results of tests that suggest the utility of allowing user-specified points of reference in generating alternate structural alignments, and we present a web server for automatically generating such alignments.

The KMAT: Benchmarking Knowledge Management.

Science.gov (United States)

de Jager, Martha

Provides an overview of knowledge management and benchmarking, including the benefits and methods of benchmarking (e.g., competitive, cooperative, collaborative, and internal benchmarking). Arthur Andersen's KMAT (Knowledge Management Assessment Tool) is described. The KMAT is a collaborative benchmarking tool, designed to help organizations make…

Benchmarking in Mobarakeh Steel Company

OpenAIRE

Sasan Ghasemi; Mohammad Nazemi; Mehran Nejati

2008-01-01

Benchmarking is considered as one of the most effective ways of improving performance in companies. Although benchmarking in business organizations is a relatively new concept and practice, it has rapidly gained acceptance worldwide. This paper introduces the benchmarking project conducted in Esfahan's Mobarakeh Steel Company, as the first systematic benchmarking project conducted in Iran. It aims to share the process deployed for the benchmarking project in this company and illustrate how th...

How Activists Use Benchmarks

DEFF Research Database (Denmark)

Seabrooke, Leonard; Wigan, Duncan

2015-01-01

Non-governmental organisations use benchmarks as a form of symbolic violence to place political pressure on firms, states, and international organisations. The development of benchmarks requires three elements: (1) salience, that the community of concern is aware of the issue and views...... are put to the test. The first is a reformist benchmarking cycle where organisations defer to experts to create a benchmark that conforms with the broader system of politico-economic norms. The second is a revolutionary benchmarking cycle driven by expert-activists that seek to contest strong vested...... interests and challenge established politico-economic norms. Differentiating these cycles provides insights into how activists work through organisations and with expert networks, as well as how campaigns on complex economic issues can be mounted and sustained....

Benchmarking in Mobarakeh Steel Company

Directory of Open Access Journals (Sweden)

Sasan Ghasemi

2008-05-01

Full Text Available Benchmarking is considered as one of the most effective ways of improving performance incompanies. Although benchmarking in business organizations is a relatively new concept and practice, ithas rapidly gained acceptance worldwide. This paper introduces the benchmarking project conducted in Esfahan’s Mobarakeh Steel Company, as the first systematic benchmarking project conducted in Iran. It aimsto share the process deployed for the benchmarking project in this company and illustrate how the projectsystematic implementation led to succes.

Aquatic Life Benchmarks

Data.gov (United States)

U.S. Environmental Protection Agency — The Aquatic Life Benchmarks is an EPA-developed set of criteria for freshwater species. These benchmarks are based on toxicity values reviewed by EPA and used in the...

Regulatory Benchmarking

DEFF Research Database (Denmark)

Agrell, Per J.; Bogetoft, Peter

2017-01-01

Benchmarking methods, and in particular Data Envelopment Analysis (DEA), have become well-established and informative tools for economic regulation. DEA is now routinely used by European regulators to set reasonable revenue caps for energy transmission and distribution system operators. The appli......Benchmarking methods, and in particular Data Envelopment Analysis (DEA), have become well-established and informative tools for economic regulation. DEA is now routinely used by European regulators to set reasonable revenue caps for energy transmission and distribution system operators....... The application of bench-marking in regulation, however, requires specific steps in terms of data validation, model specification and outlier detection that are not systematically documented in open publications, leading to discussions about regulatory stability and economic feasibility of these techniques...

Regulatory Benchmarking

DEFF Research Database (Denmark)

Agrell, Per J.; Bogetoft, Peter

2017-01-01

Benchmarking methods, and in particular Data Envelopment Analysis (DEA), have become well-established and informative tools for economic regulation. DEA is now routinely used by European regulators to set reasonable revenue caps for energy transmission and distribution system operators. The appli......Benchmarking methods, and in particular Data Envelopment Analysis (DEA), have become well-established and informative tools for economic regulation. DEA is now routinely used by European regulators to set reasonable revenue caps for energy transmission and distribution system operators....... The application of benchmarking in regulation, however, requires specific steps in terms of data validation, model specification and outlier detection that are not systematically documented in open publications, leading to discussions about regulatory stability and economic feasibility of these techniques...

AlignMiner: a Web-based tool for detection of divergent regions in multiple sequence alignments of conserved sequences

Directory of Open Access Journals (Sweden)

Claros M Gonzalo

2010-06-01

Full Text Available Abstract Background Multiple sequence alignments are used to study gene or protein function, phylogenetic relations, genome evolution hypotheses and even gene polymorphisms. Virtually without exception, all available tools focus on conserved segments or residues. Small divergent regions, however, are biologically important for specific quantitative polymerase chain reaction, genotyping, molecular markers and preparation of specific antibodies, and yet have received little attention. As a consequence, they must be selected empirically by the researcher. AlignMiner has been developed to fill this gap in bioinformatic analyses. Results AlignMiner is a Web-based application for detection of conserved and divergent regions in alignments of conserved sequences, focusing particularly on divergence. It accepts alignments (protein or nucleic acid obtained using any of a variety of algorithms, which does not appear to have a significant impact on the final results. AlignMiner uses different scoring methods for assessing conserved/divergent regions, Entropy being the method that provides the highest number of regions with the greatest length, and Weighted being the most restrictive. Conserved/divergent regions can be generated either with respect to the consensus sequence or to one master sequence. The resulting data are presented in a graphical interface developed in AJAX, which provides remarkable user interaction capabilities. Users do not need to wait until execution is complete and can.even inspect their results on a different computer. Data can be downloaded onto a user disk, in standard formats. In silico and experimental proof-of-concept cases have shown that AlignMiner can be successfully used to designing specific polymerase chain reaction primers as well as potential epitopes for antibodies. Primer design is assisted by a module that deploys several oligonucleotide parameters for designing primers "on the fly". Conclusions AlignMiner can be used

Protein docking prediction using predicted protein-protein interface

Directory of Open Access Journals (Sweden)

Li Bin

2012-01-01

Full Text Available Abstract Background Many important cellular processes are carried out by protein complexes. To provide physical pictures of interacting proteins, many computational protein-protein prediction methods have been developed in the past. However, it is still difficult to identify the correct docking complex structure within top ranks among alternative conformations. Results We present a novel protein docking algorithm that utilizes imperfect protein-protein binding interface prediction for guiding protein docking. Since the accuracy of protein binding site prediction varies depending on cases, the challenge is to develop a method which does not deteriorate but improves docking results by using a binding site prediction which may not be 100% accurate. The algorithm, named PI-LZerD (using Predicted Interface with Local 3D Zernike descriptor-based Docking algorithm, is based on a pair wise protein docking prediction algorithm, LZerD, which we have developed earlier. PI-LZerD starts from performing docking prediction using the provided protein-protein binding interface prediction as constraints, which is followed by the second round of docking with updated docking interface information to further improve docking conformation. Benchmark results on bound and unbound cases show that PI-LZerD consistently improves the docking prediction accuracy as compared with docking without using binding site prediction or using the binding site prediction as post-filtering. Conclusion We have developed PI-LZerD, a pairwise docking algorithm, which uses imperfect protein-protein binding interface prediction to improve docking accuracy. PI-LZerD consistently showed better prediction accuracy over alternative methods in the series of benchmark experiments including docking using actual docking interface site predictions as well as unbound docking cases.

Protein docking prediction using predicted protein-protein interface.

Science.gov (United States)

Li, Bin; Kihara, Daisuke

2012-01-10

Many important cellular processes are carried out by protein complexes. To provide physical pictures of interacting proteins, many computational protein-protein prediction methods have been developed in the past. However, it is still difficult to identify the correct docking complex structure within top ranks among alternative conformations. We present a novel protein docking algorithm that utilizes imperfect protein-protein binding interface prediction for guiding protein docking. Since the accuracy of protein binding site prediction varies depending on cases, the challenge is to develop a method which does not deteriorate but improves docking results by using a binding site prediction which may not be 100% accurate. The algorithm, named PI-LZerD (using Predicted Interface with Local 3D Zernike descriptor-based Docking algorithm), is based on a pair wise protein docking prediction algorithm, LZerD, which we have developed earlier. PI-LZerD starts from performing docking prediction using the provided protein-protein binding interface prediction as constraints, which is followed by the second round of docking with updated docking interface information to further improve docking conformation. Benchmark results on bound and unbound cases show that PI-LZerD consistently improves the docking prediction accuracy as compared with docking without using binding site prediction or using the binding site prediction as post-filtering. We have developed PI-LZerD, a pairwise docking algorithm, which uses imperfect protein-protein binding interface prediction to improve docking accuracy. PI-LZerD consistently showed better prediction accuracy over alternative methods in the series of benchmark experiments including docking using actual docking interface site predictions as well as unbound docking cases.

Benchmarking and the laboratory

Science.gov (United States)

Galloway, M; Nadin, L

2001-01-01

This article describes how benchmarking can be used to assess laboratory performance. Two benchmarking schemes are reviewed, the Clinical Benchmarking Company's Pathology Report and the College of American Pathologists' Q-Probes scheme. The Clinical Benchmarking Company's Pathology Report is undertaken by staff based in the clinical management unit, Keele University with appropriate input from the professional organisations within pathology. Five annual reports have now been completed. Each report is a detailed analysis of 10 areas of laboratory performance. In this review, particular attention is focused on the areas of quality, productivity, variation in clinical practice, skill mix, and working hours. The Q-Probes scheme is part of the College of American Pathologists programme in studies of quality assurance. The Q-Probes scheme and its applicability to pathology in the UK is illustrated by reviewing two recent Q-Probe studies: routine outpatient test turnaround time and outpatient test order accuracy. The Q-Probes scheme is somewhat limited by the small number of UK laboratories that have participated. In conclusion, as a result of the government's policy in the UK, benchmarking is here to stay. Benchmarking schemes described in this article are one way in which pathologists can demonstrate that they are providing a cost effective and high quality service. Key Words: benchmarking • pathology PMID:11477112

Benchmarking for Higher Education.

Science.gov (United States)

Jackson, Norman, Ed.; Lund, Helen, Ed.

The chapters in this collection explore the concept of benchmarking as it is being used and developed in higher education (HE). Case studies and reviews show how universities in the United Kingdom are using benchmarking to aid in self-regulation and self-improvement. The chapters are: (1) "Introduction to Benchmarking" (Norman Jackson…

Verification and validation benchmarks

International Nuclear Information System (INIS)

Oberkampf, William Louis; Trucano, Timothy Guy

2007-01-01

Verification and validation (V and V) are the primary means to assess the accuracy and reliability of computational simulations. V and V methods and procedures have fundamentally improved the credibility of simulations in several high-consequence fields, such as nuclear reactor safety, underground nuclear waste storage, and nuclear weapon safety. Although the terminology is not uniform across engineering disciplines, code verification deals with assessing the reliability of the software coding, and solution verification deals with assessing the numerical accuracy of the solution to a computational model. Validation addresses the physics modeling accuracy of a computational simulation by comparing the computational results with experimental data. Code verification benchmarks and validation benchmarks have been constructed for a number of years in every field of computational simulation. However, no comprehensive guidelines have been proposed for the construction and use of V and V benchmarks. For example, the field of nuclear reactor safety has not focused on code verification benchmarks, but it has placed great emphasis on developing validation benchmarks. Many of these validation benchmarks are closely related to the operations of actual reactors at near-safety-critical conditions, as opposed to being more fundamental-physics benchmarks. This paper presents recommendations for the effective design and use of code verification benchmarks based on manufactured solutions, classical analytical solutions, and highly accurate numerical solutions. In addition, this paper presents recommendations for the design and use of validation benchmarks, highlighting the careful design of building-block experiments, the estimation of experimental measurement uncertainty for both inputs and outputs to the code, validation metrics, and the role of model calibration in validation. It is argued that the understanding of predictive capability of a computational model is built on the

Verification and validation benchmarks

International Nuclear Information System (INIS)

Oberkampf, William L.; Trucano, Timothy G.

2008-01-01

Verification and validation (V and V) are the primary means to assess the accuracy and reliability of computational simulations. V and V methods and procedures have fundamentally improved the credibility of simulations in several high-consequence fields, such as nuclear reactor safety, underground nuclear waste storage, and nuclear weapon safety. Although the terminology is not uniform across engineering disciplines, code verification deals with assessing the reliability of the software coding, and solution verification deals with assessing the numerical accuracy of the solution to a computational model. Validation addresses the physics modeling accuracy of a computational simulation by comparing the computational results with experimental data. Code verification benchmarks and validation benchmarks have been constructed for a number of years in every field of computational simulation. However, no comprehensive guidelines have been proposed for the construction and use of V and V benchmarks. For example, the field of nuclear reactor safety has not focused on code verification benchmarks, but it has placed great emphasis on developing validation benchmarks. Many of these validation benchmarks are closely related to the operations of actual reactors at near-safety-critical conditions, as opposed to being more fundamental-physics benchmarks. This paper presents recommendations for the effective design and use of code verification benchmarks based on manufactured solutions, classical analytical solutions, and highly accurate numerical solutions. In addition, this paper presents recommendations for the design and use of validation benchmarks, highlighting the careful design of building-block experiments, the estimation of experimental measurement uncertainty for both inputs and outputs to the code, validation metrics, and the role of model calibration in validation. It is argued that the understanding of predictive capability of a computational model is built on the

Benchmarking and Learning in Public Healthcare

DEFF Research Database (Denmark)

Buckmaster, Natalie; Mouritsen, Jan

2017-01-01

This research investigates the effects of learning-oriented benchmarking in public healthcare settings. Benchmarking is a widely adopted yet little explored accounting practice that is part of the paradigm of New Public Management. Extant studies are directed towards mandated coercive benchmarking...... applications. The present study analyses voluntary benchmarking in a public setting that is oriented towards learning. The study contributes by showing how benchmarking can be mobilised for learning and offers evidence of the effects of such benchmarking for performance outcomes. It concludes that benchmarking...... can enable learning in public settings but that this requires actors to invest in ensuring that benchmark data are directed towards improvement....

Benchmark job – Watch out!

CERN Multimedia

Staff Association

2017-01-01

On 12 December 2016, in Echo No. 259, we already discussed at length the MERIT and benchmark jobs. Still, we find that a couple of issues warrant further discussion. Benchmark job – administrative decision on 1 July 2017 On 12 January 2017, the HR Department informed all staff members of a change to the effective date of the administrative decision regarding benchmark jobs. The benchmark job title of each staff member will be confirmed on 1 July 2017, instead of 1 May 2017 as originally announced in HR’s letter on 18 August 2016. Postponing the administrative decision by two months will leave a little more time to address the issues related to incorrect placement in a benchmark job. Benchmark job – discuss with your supervisor, at the latest during the MERIT interview In order to rectify an incorrect placement in a benchmark job, it is essential that the supervisor and the supervisee go over the assigned benchmark job together. In most cases, this placement has been done autom...

Benchmarking reference services: an introduction.

Science.gov (United States)

Marshall, J G; Buchanan, H S

1995-01-01

Benchmarking is based on the common sense idea that someone else, either inside or outside of libraries, has found a better way of doing certain things and that your own library's performance can be improved by finding out how others do things and adopting the best practices you find. Benchmarking is one of the tools used for achieving continuous improvement in Total Quality Management (TQM) programs. Although benchmarking can be done on an informal basis, TQM puts considerable emphasis on formal data collection and performance measurement. Used to its full potential, benchmarking can provide a common measuring stick to evaluate process performance. This article introduces the general concept of benchmarking, linking it whenever possible to reference services in health sciences libraries. Data collection instruments that have potential application in benchmarking studies are discussed and the need to develop common measurement tools to facilitate benchmarking is emphasized.

Improved accuracy of multiple ncRNA alignment by incorporating structural information into a MAFFT-based framework

Directory of Open Access Journals (Sweden)

Toh Hiroyuki

2008-04-01

Full Text Available Abstract Background Structural alignment of RNAs is becoming important, since the discovery of functional non-coding RNAs (ncRNAs. Recent studies, mainly based on various approximations of the Sankoff algorithm, have resulted in considerable improvement in the accuracy of pairwise structural alignment. In contrast, for the cases with more than two sequences, the practical merit of structural alignment remains unclear as compared to traditional sequence-based methods, although the importance of multiple structural alignment is widely recognized. Results We took a different approach from a straightforward extension of the Sankoff algorithm to the multiple alignments from the viewpoints of accuracy and time complexity. As a new option of the MAFFT alignment program, we developed a multiple RNA alignment framework, X-INS-i, which builds a multiple alignment with an iterative method incorporating structural information through two components: (1 pairwise structural alignments by an external pairwise alignment method such as SCARNA or LaRA and (2 a new objective function, Four-way Consistency, derived from the base-pairing probability of every sub-aligned group at every multiple alignment stage. Conclusion The BRAliBASE benchmark showed that X-INS-i outperforms other methods currently available in the sum-of-pairs score (SPS criterion. As a basis for predicting common secondary structure, the accuracy of the present method is comparable to or rather higher than those of the current leading methods such as RNA Sampler. The X-INS-i framework can be used for building a multiple RNA alignment from any combination of algorithms for pairwise RNA alignment and base-pairing probability. The source code is available at the webpage found in the Availability and requirements section.

From 2D Silhouettes to 3D Object Retrieval: Contributions and Benchmarking

Directory of Open Access Journals (Sweden)

Napoléon Thibault

2010-01-01

Full Text Available 3D retrieval has recently emerged as an important boost for 2D search techniques. This is mainly due to its several complementary aspects, for instance, enriching views in 2D image datasets, overcoming occlusion and serving in many real-world applications such as photography, art, archeology, and geolocalization. In this paper, we introduce a complete "2D photography to 3D object" retrieval framework. Given a (collection of picture(s or sketch(es of the same scene or object, the method allows us to retrieve the underlying similar objects in a database of 3D models. The contribution of our method includes (i a generative approach for alignment able to find canonical views consistently through scenes/objects and (ii the application of an efficient but effective matching method used for ranking. The results are reported through the Princeton Shape Benchmark and the Shrec benchmarking consortium evaluated/compared by a third party. In the two gallery sets, our framework achieves very encouraging performance and outperforms the other runs.

Internet based benchmarking

DEFF Research Database (Denmark)

Bogetoft, Peter; Nielsen, Kurt

2005-01-01

We discuss the design of interactive, internet based benchmarking using parametric (statistical) as well as nonparametric (DEA) models. The user receives benchmarks and improvement potentials. The user is also given the possibility to search different efficiency frontiers and hereby to explore...

Toxicological Benchmarks for Wildlife

Energy Technology Data Exchange (ETDEWEB)

Sample, B.E. Opresko, D.M. Suter, G.W.

1993-01-01

Ecological risks of environmental contaminants are evaluated by using a two-tiered process. In the first tier, a screening assessment is performed where concentrations of contaminants in the environment are compared to no observed adverse effects level (NOAEL)-based toxicological benchmarks. These benchmarks represent concentrations of chemicals (i.e., concentrations presumed to be nonhazardous to the biota) in environmental media (water, sediment, soil, food, etc.). While exceedance of these benchmarks does not indicate any particular level or type of risk, concentrations below the benchmarks should not result in significant effects. In practice, when contaminant concentrations in food or water resources are less than these toxicological benchmarks, the contaminants may be excluded from further consideration. However, if the concentration of a contaminant exceeds a benchmark, that contaminant should be retained as a contaminant of potential concern (COPC) and investigated further. The second tier in ecological risk assessment, the baseline ecological risk assessment, may use toxicological benchmarks as part of a weight-of-evidence approach (Suter 1993). Under this approach, based toxicological benchmarks are one of several lines of evidence used to support or refute the presence of ecological effects. Other sources of evidence include media toxicity tests, surveys of biota (abundance and diversity), measures of contaminant body burdens, and biomarkers. This report presents NOAEL- and lowest observed adverse effects level (LOAEL)-based toxicological benchmarks for assessment of effects of 85 chemicals on 9 representative mammalian wildlife species (short-tailed shrew, little brown bat, meadow vole, white-footed mouse, cottontail rabbit, mink, red fox, and whitetail deer) or 11 avian wildlife species (American robin, rough-winged swallow, American woodcock, wild turkey, belted kingfisher, great blue heron, barred owl, barn owl, Cooper's hawk, and red

Benchmarking in academic pharmacy departments.

Science.gov (United States)

Bosso, John A; Chisholm-Burns, Marie; Nappi, Jean; Gubbins, Paul O; Ross, Leigh Ann

2010-10-11

Benchmarking in academic pharmacy, and recommendations for the potential uses of benchmarking in academic pharmacy departments are discussed in this paper. Benchmarking is the process by which practices, procedures, and performance metrics are compared to an established standard or best practice. Many businesses and industries use benchmarking to compare processes and outcomes, and ultimately plan for improvement. Institutions of higher learning have embraced benchmarking practices to facilitate measuring the quality of their educational and research programs. Benchmarking is used internally as well to justify the allocation of institutional resources or to mediate among competing demands for additional program staff or space. Surveying all chairs of academic pharmacy departments to explore benchmarking issues such as department size and composition, as well as faculty teaching, scholarly, and service productivity, could provide valuable information. To date, attempts to gather this data have had limited success. We believe this information is potentially important, urge that efforts to gather it should be continued, and offer suggestions to achieve full participation.

DNA sequence+shape kernel enables alignment-free modeling of transcription factor binding.

Science.gov (United States)

Ma, Wenxiu; Yang, Lin; Rohs, Remo; Noble, William Stafford

2017-10-01

Transcription factors (TFs) bind to specific DNA sequence motifs. Several lines of evidence suggest that TF-DNA binding is mediated in part by properties of the local DNA shape: the width of the minor groove, the relative orientations of adjacent base pairs, etc. Several methods have been developed to jointly account for DNA sequence and shape properties in predicting TF binding affinity. However, a limitation of these methods is that they typically require a training set of aligned TF binding sites. We describe a sequence + shape kernel that leverages DNA sequence and shape information to better understand protein-DNA binding preference and affinity. This kernel extends an existing class of k-mer based sequence kernels, based on the recently described di-mismatch kernel. Using three in vitro benchmark datasets, derived from universal protein binding microarrays (uPBMs), genomic context PBMs (gcPBMs) and SELEX-seq data, we demonstrate that incorporating DNA shape information improves our ability to predict protein-DNA binding affinity. In particular, we observe that (i) the k-spectrum + shape model performs better than the classical k-spectrum kernel, particularly for small k values; (ii) the di-mismatch kernel performs better than the k-mer kernel, for larger k; and (iii) the di-mismatch + shape kernel performs better than the di-mismatch kernel for intermediate k values. The software is available at https://bitbucket.org/wenxiu/sequence-shape.git. rohs@usc.edu or william-noble@uw.edu. Supplementary data are available at Bioinformatics online. © The Author(s) 2017. Published by Oxford University Press.

Sequence embedding for fast construction of guide trees for multiple sequence alignment

LENUS (Irish Health Repository)

Blackshields, Gordon

2010-05-14

Abstract Background The most widely used multiple sequence alignment methods require sequences to be clustered as an initial step. Most sequence clustering methods require a full distance matrix to be computed between all pairs of sequences. This requires memory and time proportional to N 2 for N sequences. When N grows larger than 10,000 or so, this becomes increasingly prohibitive and can form a significant barrier to carrying out very large multiple alignments. Results In this paper, we have tested variations on a class of embedding methods that have been designed for clustering large numbers of complex objects where the individual distance calculations are expensive. These methods involve embedding the sequences in a space where the similarities within a set of sequences can be closely approximated without having to compute all pair-wise distances. Conclusions We show how this approach greatly reduces computation time and memory requirements for clustering large numbers of sequences and demonstrate the quality of the clusterings by benchmarking them as guide trees for multiple alignment. Source code is available for download from http:\\/\\/www.clustal.org\\/mbed.tgz.

Benchmarking: applications to transfusion medicine.

Science.gov (United States)

Apelseth, Torunn Oveland; Molnar, Laura; Arnold, Emmy; Heddle, Nancy M

2012-10-01

Benchmarking is as a structured continuous collaborative process in which comparisons for selected indicators are used to identify factors that, when implemented, will improve transfusion practices. This study aimed to identify transfusion medicine studies reporting on benchmarking, summarize the benchmarking approaches used, and identify important considerations to move the concept of benchmarking forward in the field of transfusion medicine. A systematic review of published literature was performed to identify transfusion medicine-related studies that compared at least 2 separate institutions or regions with the intention of benchmarking focusing on 4 areas: blood utilization, safety, operational aspects, and blood donation. Forty-five studies were included: blood utilization (n = 35), safety (n = 5), operational aspects of transfusion medicine (n = 5), and blood donation (n = 0). Based on predefined criteria, 7 publications were classified as benchmarking, 2 as trending, and 36 as single-event studies. Three models of benchmarking are described: (1) a regional benchmarking program that collects and links relevant data from existing electronic sources, (2) a sentinel site model where data from a limited number of sites are collected, and (3) an institutional-initiated model where a site identifies indicators of interest and approaches other institutions. Benchmarking approaches are needed in the field of transfusion medicine. Major challenges include defining best practices and developing cost-effective methods of data collection. For those interested in initiating a benchmarking program, the sentinel site model may be most effective and sustainable as a starting point, although the regional model would be the ideal goal. Copyright © 2012 Elsevier Inc. All rights reserved.

Electrostatic contribution of surface charge residues to the stability of a thermophilic protein: benchmarking experimental and predicted pKa values.

Directory of Open Access Journals (Sweden)

Chi-Ho Chan

Full Text Available Optimization of the surface charges is a promising strategy for increasing thermostability of proteins. Electrostatic contribution of ionizable groups to the protein stability can be estimated from the differences between the pKa values in the folded and unfolded states of a protein. Using this pKa-shift approach, we experimentally measured the electrostatic contribution of all aspartate and glutamate residues to the stability of a thermophilic ribosomal protein L30e from Thermococcus celer. The pKa values in the unfolded state were found to be similar to model compound pKas. The pKa values in both the folded and unfolded states obtained at 298 and 333 K were similar, suggesting that electrostatic contribution of ionizable groups to the protein stability were insensitive to temperature changes. The experimental pKa values for the L30e protein in the folded state were used as a benchmark to test the robustness of pKa prediction by various computational methods such as H++, MCCE, MEAD, pKD, PropKa, and UHBD. Although the predicted pKa values were affected by crystal contacts that may alter the side-chain conformation of surface charged residues, most computational methods performed well, with correlation coefficients between experimental and calculated pKa values ranging from 0.49 to 0.91 (p<0.01. The changes in protein stability derived from the experimental pKa-shift approach correlate well (r = 0.81 with those obtained from stability measurements of charge-to-alanine substituted variants of the L30e protein. Our results demonstrate that the knowledge of the pKa values in the folded state provides sufficient rationale for the redesign of protein surface charges leading to improved protein stability.

SeqLib: a C ++ API for rapid BAM manipulation, sequence alignment and sequence assembly.

Science.gov (United States)

Wala, Jeremiah; Beroukhim, Rameen

2017-03-01

We present SeqLib, a C ++ API and command line tool that provides a rapid and user-friendly interface to BAM/SAM/CRAM files, global sequence alignment operations and sequence assembly. Four C libraries perform core operations in SeqLib: HTSlib for BAM access, BWA-MEM and BLAT for sequence alignment and Fermi for error correction and sequence assembly. Benchmarking indicates that SeqLib has lower CPU and memory requirements than leading C ++ sequence analysis APIs. We demonstrate an example of how minimal SeqLib code can extract, error-correct and assemble reads from a CRAM file and then align with BWA-MEM. SeqLib also provides additional capabilities, including chromosome-aware interval queries and read plotting. Command line tools are available for performing integrated error correction, micro-assemblies and alignment. SeqLib is available on Linux and OSX for the C ++98 standard and later at github.com/walaj/SeqLib. SeqLib is released under the Apache2 license. Additional capabilities for BLAT alignment are available under the BLAT license. jwala@broadinstitue.org ; rameen@broadinstitute.org. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

GATA: A graphic alignment tool for comparative sequenceanalysis

Energy Technology Data Exchange (ETDEWEB)

Nix, David A.; Eisen, Michael B.

2005-01-01

Several problems exist with current methods used to align DNA sequences for comparative sequence analysis. Most dynamic programming algorithms assume that conserved sequence elements are collinear. This assumption appears valid when comparing orthologous protein coding sequences. Functional constraints on proteins provide strong selective pressure against sequence inversions, and minimize sequence duplications and feature shuffling. For non-coding sequences this collinearity assumption is often invalid. For example, enhancers contain clusters of transcription factor binding sites that change in number, orientation, and spacing during evolution yet the enhancer retains its activity. Dotplot analysis is often used to estimate non-coding sequence relatedness. Yet dot plots do not actually align sequences and thus cannot account well for base insertions or deletions. Moreover, they lack an adequate statistical framework for comparing sequence relatedness and are limited to pairwise comparisons. Lastly, dot plots and dynamic programming text outputs fail to provide an intuitive means for visualizing DNA alignments.

Parasail: SIMD C library for global, semi-global, and local pairwise sequence alignments.

Science.gov (United States)

Daily, Jeff

2016-02-10

Sequence alignment algorithms are a key component of many bioinformatics applications. Though various fast Smith-Waterman local sequence alignment implementations have been developed for x86 CPUs, most are embedded into larger database search tools. In addition, fast implementations of Needleman-Wunsch global sequence alignment and its semi-global variants are not as widespread. This article presents the first software library for local, global, and semi-global pairwise intra-sequence alignments and improves the performance of previous intra-sequence implementations. A faster intra-sequence local pairwise alignment implementation is described and benchmarked, including new global and semi-global variants. Using a 375 residue query sequence a speed of 136 billion cell updates per second (GCUPS) was achieved on a dual Intel Xeon E5-2670 24-core processor system, the highest reported for an implementation based on Farrar's 'striped' approach. Rognes's SWIPE optimal database search application is still generally the fastest available at 1.2 to at best 2.4 times faster than Parasail for sequences shorter than 500 amino acids. However, Parasail was faster for longer sequences. For global alignments, Parasail's prefix scan implementation is generally the fastest, faster even than Farrar's 'striped' approach, however the opal library is faster for single-threaded applications. The software library is designed for 64 bit Linux, OS X, or Windows on processors with SSE2, SSE41, or AVX2. Source code is available from https://github.com/jeffdaily/parasail under the Battelle BSD-style license. Applications that require optimal alignment scores could benefit from the improved performance. For the first time, SIMD global, semi-global, and local alignments are available in a stand-alone C library.

EGS4 benchmark program

International Nuclear Information System (INIS)

Yasu, Y.; Hirayama, H.; Namito, Y.; Yashiro, S.

1995-01-01

This paper proposes EGS4 Benchmark Suite which consists of three programs called UCSAMPL4, UCSAMPL4I and XYZDOS. This paper also evaluates optimization methods of recent RISC/UNIX systems, such as IBM, HP, DEC, Hitachi and Fujitsu, for the benchmark suite. When particular compiler option and math library were included in the evaluation process, system performed significantly better. Observed performance of some of the RISC/UNIX systems were beyond some so-called Mainframes of IBM, Hitachi or Fujitsu. The computer performance of EGS4 Code System on an HP9000/735 (99MHz) was defined to be the unit of EGS4 Unit. The EGS4 Benchmark Suite also run on various PCs such as Pentiums, i486 and DEC alpha and so forth. The performance of recent fast PCs reaches that of recent RISC/UNIX systems. The benchmark programs have been evaluated with correlation of industry benchmark programs, namely, SPECmark. (author)

Benchmarking ENDF/B-VII.0

International Nuclear Information System (INIS)

Marck, Steven C. van der

2006-01-01

The new major release VII.0 of the ENDF/B nuclear data library has been tested extensively using benchmark calculations. These were based upon MCNP-4C3 continuous-energy Monte Carlo neutronics simulations, together with nuclear data processed using the code NJOY. Three types of benchmarks were used, viz., criticality safety benchmarks (fusion) shielding benchmarks, and reference systems for which the effective delayed neutron fraction is reported. For criticality safety, more than 700 benchmarks from the International Handbook of Criticality Safety Benchmark Experiments were used. Benchmarks from all categories were used, ranging from low-enriched uranium, compound fuel, thermal spectrum ones (LEU-COMP-THERM), to mixed uranium-plutonium, metallic fuel, fast spectrum ones (MIX-MET-FAST). For fusion shielding many benchmarks were based on IAEA specifications for the Oktavian experiments (for Al, Co, Cr, Cu, LiF, Mn, Mo, Si, Ti, W, Zr), Fusion Neutronics Source in Japan (for Be, C, N, O, Fe, Pb), and Pulsed Sphere experiments at Lawrence Livermore National Laboratory (for 6 Li, 7 Li, Be, C, N, O, Mg, Al, Ti, Fe, Pb, D 2 O, H 2 O, concrete, polyethylene and teflon). For testing delayed neutron data more than thirty measurements in widely varying systems were used. Among these were measurements in the Tank Critical Assembly (TCA in Japan) and IPEN/MB-01 (Brazil), both with a thermal spectrum, and two cores in Masurca (France) and three cores in the Fast Critical Assembly (FCA, Japan), all with fast spectra. In criticality safety, many benchmarks were chosen from the category with a thermal spectrum, low-enriched uranium, compound fuel (LEU-COMP-THERM), because this is typical of most current-day reactors, and because these benchmarks were previously underpredicted by as much as 0.5% by most nuclear data libraries (such as ENDF/B-VI.8, JEFF-3.0). The calculated results presented here show that this underprediction is no longer there for ENDF/B-VII.0. The average over 257

An efficient genetic algorithm for structural RNA pairwise alignment and its application to non-coding RNA discovery in yeast

Directory of Open Access Journals (Sweden)

Taneda Akito

2008-12-01

Full Text Available Abstract Background Aligning RNA sequences with low sequence identity has been a challenging problem since such a computation essentially needs an algorithm with high complexities for taking structural conservation into account. Although many sophisticated algorithms for the purpose have been proposed to date, further improvement in efficiency is necessary to accelerate its large-scale applications including non-coding RNA (ncRNA discovery. Results We developed a new genetic algorithm, Cofolga2, for simultaneously computing pairwise RNA sequence alignment and consensus folding, and benchmarked it using BRAliBase 2.1. The benchmark results showed that our new algorithm is accurate and efficient in both time and memory usage. Then, combining with the originally trained SVM, we applied the new algorithm to novel ncRNA discovery where we compared S. cerevisiae genome with six related genomes in a pairwise manner. By focusing our search to the relatively short regions (50 bp to 2,000 bp sandwiched by conserved sequences, we successfully predict 714 intergenic and 1,311 sense or antisense ncRNA candidates, which were found in the pairwise alignments with stable consensus secondary structure and low sequence identity (≤ 50%. By comparing with the previous predictions, we found that > 92% of the candidates is novel candidates. The estimated rate of false positives in the predicted candidates is 51%. Twenty-five percent of the intergenic candidates has supports for expression in cell, i.e. their genomic positions overlap those of the experimentally determined transcripts in literature. By manual inspection of the results, moreover, we obtained four multiple alignments with low sequence identity which reveal consensus structures shared by three species/sequences. Conclusion The present method gives an efficient tool complementary to sequence-alignment-based ncRNA finders.

California commercial building energy benchmarking

Energy Technology Data Exchange (ETDEWEB)

Kinney, Satkartar; Piette, Mary Ann

2003-07-01

Building energy benchmarking is the comparison of whole-building energy use relative to a set of similar buildings. It provides a useful starting point for individual energy audits and for targeting buildings for energy-saving measures in multiple-site audits. Benchmarking is of interest and practical use to a number of groups. Energy service companies and performance contractors communicate energy savings potential with ''typical'' and ''best-practice'' benchmarks while control companies and utilities can provide direct tracking of energy use and combine data from multiple buildings. Benchmarking is also useful in the design stage of a new building or retrofit to determine if a design is relatively efficient. Energy managers and building owners have an ongoing interest in comparing energy performance to others. Large corporations, schools, and government agencies with numerous facilities also use benchmarking methods to compare their buildings to each other. The primary goal of Task 2.1.1 Web-based Benchmarking was the development of a web-based benchmarking tool, dubbed Cal-Arch, for benchmarking energy use in California commercial buildings. While there were several other benchmarking tools available to California consumers prior to the development of Cal-Arch, there were none that were based solely on California data. Most available benchmarking information, including the Energy Star performance rating, were developed using DOE's Commercial Building Energy Consumption Survey (CBECS), which does not provide state-level data. Each database and tool has advantages as well as limitations, such as the number of buildings and the coverage by type, climate regions and end uses. There is considerable commercial interest in benchmarking because it provides an inexpensive method of screening buildings for tune-ups and retrofits. However, private companies who collect and manage consumption data are concerned that the

Benchmarking in Foodservice Operations

National Research Council Canada - National Science Library

Johnson, Bonnie

1998-01-01

The objective of this study was to identify usage of foodservice performance measures, important activities in foodservice benchmarking, and benchmarking attitudes, beliefs, and practices by foodservice directors...

Benchmarking, benchmarks, or best practices? Applying quality improvement principles to decrease surgical turnaround time.

Science.gov (United States)

Mitchell, L

1996-01-01

The processes of benchmarking, benchmark data comparative analysis, and study of best practices are distinctly different. The study of best practices is explained with an example based on the Arthur Andersen & Co. 1992 "Study of Best Practices in Ambulatory Surgery". The results of a national best practices study in ambulatory surgery were used to provide our quality improvement team with the goal of improving the turnaround time between surgical cases. The team used a seven-step quality improvement problem-solving process to improve the surgical turnaround time. The national benchmark for turnaround times between surgical cases in 1992 was 13.5 minutes. The initial turnaround time at St. Joseph's Medical Center was 19.9 minutes. After the team implemented solutions, the time was reduced to an average of 16.3 minutes, an 18% improvement. Cost-benefit analysis showed a potential enhanced revenue of approximately $300,000, or a potential savings of $10,119. Applying quality improvement principles to benchmarking, benchmarks, or best practices can improve process performance. Understanding which form of benchmarking the institution wishes to embark on will help focus a team and use appropriate resources. Communicating with professional organizations that have experience in benchmarking will save time and money and help achieve the desired results.

Orthogonal Electric Field Measurements near the Green Fluorescent Protein Fluorophore through Stark Effect Spectroscopy and pKa Shifts Provide a Unique Benchmark for Electrostatics Models.

Science.gov (United States)

Slocum, Joshua D; First, Jeremy T; Webb, Lauren J

2017-07-20

Measurement of the magnitude, direction, and functional importance of electric fields in biomolecules has been a long-standing experimental challenge. pK a shifts of titratable residues have been the most widely implemented measurements of the local electrostatic environment around the labile proton, and experimental data sets of pK a shifts in a variety of systems have been used to test and refine computational prediction capabilities of protein electrostatic fields. A more direct and increasingly popular technique to measure electric fields in proteins is Stark effect spectroscopy, where the change in absorption energy of a chromophore relative to a reference state is related to the change in electric field felt by the chromophore. While there are merits to both of these methods and they are both reporters of local electrostatic environment, they are fundamentally different measurements, and to our knowledge there has been no direct comparison of these two approaches in a single protein. We have recently demonstrated that green fluorescent protein (GFP) is an ideal model system for measuring changes in electric fields in a protein interior caused by amino acid mutations using both electronic and vibrational Stark effect chromophores. Here we report the changes in pK a of the GFP fluorophore in response to the same mutations and show that they are in excellent agreement with Stark effect measurements. This agreement in the results of orthogonal experiments reinforces our confidence in the experimental results of both Stark effect and pK a measurements and provides an excellent target data set to benchmark diverse protein electrostatics calculations. We used this experimental data set to test the pK a prediction ability of the adaptive Poisson-Boltzmann solver (APBS) and found that a simple continuum dielectric model of the GFP interior is insufficient to accurately capture the measured pK a and Stark effect shifts. We discuss some of the limitations of this

Benchmarking i den offentlige sektor

DEFF Research Database (Denmark)

Bukh, Per Nikolaj; Dietrichson, Lars; Sandalgaard, Niels

2008-01-01

I artiklen vil vi kort diskutere behovet for benchmarking i fraværet af traditionelle markedsmekanismer. Herefter vil vi nærmere redegøre for, hvad benchmarking er med udgangspunkt i fire forskellige anvendelser af benchmarking. Regulering af forsyningsvirksomheder vil blive behandlet, hvorefter...

Regional Competitive Intelligence: Benchmarking and Policymaking

OpenAIRE

Huggins , Robert

2010-01-01

Benchmarking exercises have become increasingly popular within the sphere of regional policymaking in recent years. The aim of this paper is to analyse the concept of regional benchmarking and its links with regional policymaking processes. It develops a typology of regional benchmarking exercises and regional benchmarkers, and critically reviews the literature, both academic and policy oriented. It is argued that critics who suggest regional benchmarking is a flawed concept and technique fai...

Benchmarking protein classification algorithms via supervised cross-validation

NARCIS (Netherlands)

Kertész-Farkas, A.; Dhir, S.; Sonego, P.; Pacurar, M.; Netoteia, S.; Nijveen, H.; Kuzniar, A.; Leunissen, J.A.M.; Kocsor, A.; Pongor, S.

2008-01-01

Development and testing of protein classification algorithms are hampered by the fact that the protein universe is characterized by groups vastly different in the number of members, in average protein size, similarity within group, etc. Datasets based on traditional cross-validation (k-fold,

Benchmarking Using Basic DBMS Operations

Science.gov (United States)

Crolotte, Alain; Ghazal, Ahmad

The TPC-H benchmark proved to be successful in the decision support area. Many commercial database vendors and their related hardware vendors used these benchmarks to show the superiority and competitive edge of their products. However, over time, the TPC-H became less representative of industry trends as vendors keep tuning their database to this benchmark-specific workload. In this paper, we present XMarq, a simple benchmark framework that can be used to compare various software/hardware combinations. Our benchmark model is currently composed of 25 queries that measure the performance of basic operations such as scans, aggregations, joins and index access. This benchmark model is based on the TPC-H data model due to its maturity and well-understood data generation capability. We also propose metrics to evaluate single-system performance and compare two systems. Finally we illustrate the effectiveness of this model by showing experimental results comparing two systems under different conditions.

High Energy Physics (HEP) benchmark program

International Nuclear Information System (INIS)

Yasu, Yoshiji; Ichii, Shingo; Yashiro, Shigeo; Hirayama, Hideo; Kokufuda, Akihiro; Suzuki, Eishin.

1993-01-01

High Energy Physics (HEP) benchmark programs are indispensable tools to select suitable computer for HEP application system. Industry standard benchmark programs can not be used for this kind of particular selection. The CERN and the SSC benchmark suite are famous HEP benchmark programs for this purpose. The CERN suite includes event reconstruction and event generator programs, while the SSC one includes event generators. In this paper, we found that the results from these two suites are not consistent. And, the result from the industry benchmark does not agree with either of these two. Besides, we describe comparison of benchmark results using EGS4 Monte Carlo simulation program with ones from two HEP benchmark suites. Then, we found that the result from EGS4 in not consistent with the two ones. The industry standard of SPECmark values on various computer systems are not consistent with the EGS4 results either. Because of these inconsistencies, we point out the necessity of a standardization of HEP benchmark suites. Also, EGS4 benchmark suite should be developed for users of applications such as medical science, nuclear power plant, nuclear physics and high energy physics. (author)

Benchmarking Tool Kit.

Science.gov (United States)

Canadian Health Libraries Association.

Nine Canadian health libraries participated in a pilot test of the Benchmarking Tool Kit between January and April, 1998. Although the Tool Kit was designed specifically for health libraries, the content and approach are useful to other types of libraries as well. Used to its full potential, benchmarking can provide a common measuring stick to…

A Global Vision over Benchmarking Process: Benchmarking Based Enterprises

OpenAIRE

Sitnikov, Catalina; Giurca Vasilescu, Laura

2008-01-01

Benchmarking uses the knowledge and the experience of others to improve the enterprise. Starting from the analysis of the performance and underlying the strengths and weaknesses of the enterprise it should be assessed what must be done in order to improve its activity. Using benchmarking techniques, an enterprise looks at how processes in the value chain are performed. The approach based on the vision “from the whole towards the parts” (a fragmented image of the enterprise’s value chain) redu...

svclassify: a method to establish benchmark structural variant calls.

Science.gov (United States)

Parikh, Hemang; Mohiyuddin, Marghoob; Lam, Hugo Y K; Iyer, Hariharan; Chen, Desu; Pratt, Mark; Bartha, Gabor; Spies, Noah; Losert, Wolfgang; Zook, Justin M; Salit, Marc

2016-01-16

The human genome contains variants ranging in size from small single nucleotide polymorphisms (SNPs) to large structural variants (SVs). High-quality benchmark small variant calls for the pilot National Institute of Standards and Technology (NIST) Reference Material (NA12878) have been developed by the Genome in a Bottle Consortium, but no similar high-quality benchmark SV calls exist for this genome. Since SV callers output highly discordant results, we developed methods to combine multiple forms of evidence from multiple sequencing technologies to classify candidate SVs into likely true or false positives. Our method (svclassify) calculates annotations from one or more aligned bam files from many high-throughput sequencing technologies, and then builds a one-class model using these annotations to classify candidate SVs as likely true or false positives. We first used pedigree analysis to develop a set of high-confidence breakpoint-resolved large deletions. We then used svclassify to cluster and classify these deletions as well as a set of high-confidence deletions from the 1000 Genomes Project and a set of breakpoint-resolved complex insertions from Spiral Genetics. We find that likely SVs cluster separately from likely non-SVs based on our annotations, and that the SVs cluster into different types of deletions. We then developed a supervised one-class classification method that uses a training set of random non-SV regions to determine whether candidate SVs have abnormal annotations different from most of the genome. To test this classification method, we use our pedigree-based breakpoint-resolved SVs, SVs validated by the 1000 Genomes Project, and assembly-based breakpoint-resolved insertions, along with semi-automated visualization using svviz. We find that candidate SVs with high scores from multiple technologies have high concordance with PCR validation and an orthogonal consensus method MetaSV (99.7 % concordant), and candidate SVs with low scores are

Retrieving transient conformational molecular structure information from inner-shell photoionization of laser-aligned molecules

Science.gov (United States)

Wang, Xu; Le, Anh-Thu; Yu, Chao; Lucchese, R. R.; Lin, C. D.

2016-01-01

We discuss a scheme to retrieve transient conformational molecular structure information using photoelectron angular distributions (PADs) that have averaged over partial alignments of isolated molecules. The photoelectron is pulled out from a localized inner-shell molecular orbital by an X-ray photon. We show that a transient change in the atomic positions from their equilibrium will lead to a sensitive change in the alignment-averaged PADs, which can be measured and used to retrieve the former. Exploiting the experimental convenience of changing the photon polarization direction, we show that it is advantageous to use PADs obtained from multiple photon polarization directions. A simple single-scattering model is proposed and benchmarked to describe the photoionization process and to do the retrieval using a multiple-parameter fitting method. PMID:27025410

Fabrication and Protein Conjugation of Aligned Polypyrrole-Poly(L-lactic acid) Fibers Film with the Conductivity and Stability.

Science.gov (United States)

Qin, Jiabang; Huang, Zhongbing; Yin, Guangfu; Yang, Anneng; Han, Wei

2016-03-01

The conducting composite scaffold, including fiber-cores of aligned poly(L-lactic acid) (PLLA) and shell-layer of polypyrrole (PPy), was fabricated, and then bovine serum albumin (BSA) was conjugated on the PPy shell-layer. Aligned PLLA fibers (about 300 nm diameter) were obtained by electrospinning and rotating drum collection, and then coated by PPy nanoparticles (NPs, about 50 nm diameter) via chemical oxidation. The surface resistivity of PPy-PLLA fibers film were 0.971, 0.874 kΩ. cm at the fiber's vertical and parallel directions, respectively. The results of PPy-PLLA fibers film immersed in phosphate buffer saline for 8 d indicated that the fibers morphology and the film conductivity were not significantly changed, and the fluorescent images showed that FITC-labeled BSA (FITC-BSA) were successfully conjugated in the fibers film with carbodiimide chemistry, and the largest amount of FITC-BSA conjugated in the fibers film from 100 μg/mL proteins solution was 31.31 μg/cm2 due to lots of poly(glutamic acid) in surface-nanogrooves of the fibers surface. Under electrical stimulation of 100 mV, the fibers film was accompanied the release of all conjugated FITC-BSA with the detachment of some PPy NPs. These results suggested that PPy-PLLA fibers film would be potentially applied in the construction of degradable tissue engineering scaffold with protein factors, especially neurotrophic factors for nerve tissue repair.

Argonne Code Center: Benchmark problem book.

Energy Technology Data Exchange (ETDEWEB)

None, None

1977-06-01

This book is an outgrowth of activities of the Computational Benchmark Problems Committee of the Mathematics and Computation Division of the American Nuclear Society. This is the second supplement of the original benchmark book which was first published in February, 1968 and contained computational benchmark problems in four different areas. Supplement No. 1, which was published in December, 1972, contained corrections to the original benchmark book plus additional problems in three new areas. The current supplement. Supplement No. 2, contains problems in eight additional new areas. The objectives of computational benchmark work and the procedures used by the committee in pursuing the objectives are outlined in the original edition of the benchmark book (ANL-7416, February, 1968). The members of the committee who have made contributions to Supplement No. 2 are listed below followed by the contributors to the earlier editions of the benchmark book.

Node fingerprinting: an efficient heuristic for aligning biological networks.

Science.gov (United States)

Radu, Alex; Charleston, Michael

2014-10-01

With the continuing increase in availability of biological data and improvements to biological models, biological network analysis has become a promising area of research. An emerging technique for the analysis of biological networks is through network alignment. Network alignment has been used to calculate genetic distance, similarities between regulatory structures, and the effect of external forces on gene expression, and to depict conditional activity of expression modules in cancer. Network alignment is algorithmically complex, and therefore we must rely on heuristics, ideally as efficient and accurate as possible. The majority of current techniques for network alignment rely on precomputed information, such as with protein sequence alignment, or on tunable network alignment parameters, which may introduce an increased computational overhead. Our presented algorithm, which we call Node Fingerprinting (NF), is appropriate for performing global pairwise network alignment without precomputation or tuning, can be fully parallelized, and is able to quickly compute an accurate alignment between two biological networks. It has performed as well as or better than existing algorithms on biological and simulated data, and with fewer computational resources. The algorithmic validation performed demonstrates the low computational resource requirements of NF.

JNK2 promotes endothelial cell alignment under flow.

Directory of Open Access Journals (Sweden)

Cornelia Hahn

Full Text Available Endothelial cells in straight, unbranched segments of arteries elongate and align in the direction of flow, a feature which is highly correlated with reduced atherosclerosis in these regions. The mitogen-activated protein kinase c-Jun N-terminal kinase (JNK is activated by flow and is linked to inflammatory gene expression and apoptosis. We previously showed that JNK activation by flow is mediated by integrins and is observed in cells plated on fibronectin but not on collagen or basement membrane proteins. We now show thatJNK2 activation in response to laminar shear stress is biphasic, with an early peak and a later peak. Activated JNK localizes to focal adhesions at the ends of actin stress fibers, correlates with integrin activation and requires integrin binding to the extracellular matrix. Reducing JNK2 activation by siRNA inhibits alignment in response to shear stress. Cells on collagen, where JNK activity is low, align slowly. These data show that an inflammatory pathway facilitates adaptation to laminar flow, thereby revealing an unexpected connection between adaptation and inflammatory pathways.

Benchmarks for GADRAS performance validation

International Nuclear Information System (INIS)

Mattingly, John K.; Mitchell, Dean James; Rhykerd, Charles L. Jr.

2009-01-01

The performance of the Gamma Detector Response and Analysis Software (GADRAS) was validated by comparing GADRAS model results to experimental measurements for a series of benchmark sources. Sources for the benchmark include a plutonium metal sphere, bare and shielded in polyethylene, plutonium oxide in cans, a highly enriched uranium sphere, bare and shielded in polyethylene, a depleted uranium shell and spheres, and a natural uranium sphere. The benchmark experimental data were previously acquired and consist of careful collection of background and calibration source spectra along with the source spectra. The calibration data were fit with GADRAS to determine response functions for the detector in each experiment. A one-dimensional model (pie chart) was constructed for each source based on the dimensions of the benchmark source. The GADRAS code made a forward calculation from each model to predict the radiation spectrum for the detector used in the benchmark experiment. The comparisons between the GADRAS calculation and the experimental measurements are excellent, validating that GADRAS can correctly predict the radiation spectra for these well-defined benchmark sources.

Benchmarking in Czech Higher Education

Directory of Open Access Journals (Sweden)

Plaček Michal

2015-12-01

Full Text Available The first part of this article surveys the current experience with the use of benchmarking at Czech universities specializing in economics and management. The results indicate that collaborative benchmarking is not used on this level today, but most actors show some interest in its introduction. The expression of the need for it and the importance of benchmarking as a very suitable performance-management tool in less developed countries are the impetus for the second part of our article. Based on an analysis of the current situation and existing needs in the Czech Republic, as well as on a comparison with international experience, recommendations for public policy are made, which lie in the design of a model of a collaborative benchmarking for Czech economics and management in higher-education programs. Because the fully complex model cannot be implemented immediately – which is also confirmed by structured interviews with academics who have practical experience with benchmarking –, the final model is designed as a multi-stage model. This approach helps eliminate major barriers to the implementation of benchmarking.

Aligning the unalignable: bacteriophage whole genome alignments.

Science.gov (United States)

Bérard, Sèverine; Chateau, Annie; Pompidor, Nicolas; Guertin, Paul; Bergeron, Anne; Swenson, Krister M

2016-01-13

In recent years, many studies focused on the description and comparison of large sets of related bacteriophage genomes. Due to the peculiar mosaic structure of these genomes, few informative approaches for comparing whole genomes exist: dot plots diagrams give a mostly qualitative assessment of the similarity/dissimilarity between two or more genomes, and clustering techniques are used to classify genomes. Multiple alignments are conspicuously absent from this scene. Indeed, whole genome aligners interpret lack of similarity between sequences as an indication of rearrangements, insertions, or losses. This behavior makes them ill-prepared to align bacteriophage genomes, where even closely related strains can accomplish the same biological function with highly dissimilar sequences. In this paper, we propose a multiple alignment strategy that exploits functional collinearity shared by related strains of bacteriophages, and uses partial orders to capture mosaicism of sets of genomes. As classical alignments do, the computed alignments can be used to predict that genes have the same biological function, even in the absence of detectable similarity. The Alpha aligner implements these ideas in visual interactive displays, and is used to compute several examples of alignments of Staphylococcus aureus and Mycobacterium bacteriophages, involving up to 29 genomes. Using these datasets, we prove that Alpha alignments are at least as good as those computed by standard aligners. Comparison with the progressive Mauve aligner - which implements a partial order strategy, but whose alignments are linearized - shows a greatly improved interactive graphic display, while avoiding misalignments. Multiple alignments of whole bacteriophage genomes work, and will become an important conceptual and visual tool in comparative genomics of sets of related strains. A python implementation of Alpha, along with installation instructions for Ubuntu and OSX, is available on bitbucket (https://bitbucket.org/thekswenson/alpha).

GUIDANCE2: accurate detection of unreliable alignment regions accounting for the uncertainty of multiple parameters.

Science.gov (United States)

Sela, Itamar; Ashkenazy, Haim; Katoh, Kazutaka; Pupko, Tal

2015-07-01

Inference of multiple sequence alignments (MSAs) is a critical part of phylogenetic and comparative genomics studies. However, from the same set of sequences different MSAs are often inferred, depending on the methodologies used and the assumed parameters. Much effort has recently been devoted to improving the ability to identify unreliable alignment regions. Detecting such unreliable regions was previously shown to be important for downstream analyses relying on MSAs, such as the detection of positive selection. Here we developed GUIDANCE2, a new integrative methodology that accounts for: (i) uncertainty in the process of indel formation, (ii) uncertainty in the assumed guide tree and (iii) co-optimal solutions in the pairwise alignments, used as building blocks in progressive alignment algorithms. We compared GUIDANCE2 with seven methodologies to detect unreliable MSA regions using extensive simulations and empirical benchmarks. We show that GUIDANCE2 outperforms all previously developed methodologies. Furthermore, GUIDANCE2 also provides a set of alternative MSAs which can be useful for downstream analyses. The novel algorithm is implemented as a web-server, available at: http://guidance.tau.ac.il. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

ANN-Benchmarks: A Benchmarking Tool for Approximate Nearest Neighbor Algorithms

DEFF Research Database (Denmark)

Aumüller, Martin; Bernhardsson, Erik; Faithfull, Alexander

2017-01-01

This paper describes ANN-Benchmarks, a tool for evaluating the performance of in-memory approximate nearest neighbor algorithms. It provides a standard interface for measuring the performance and quality achieved by nearest neighbor algorithms on different standard data sets. It supports several...... visualise these as images, Open image in new window plots, and websites with interactive plots. ANN-Benchmarks aims to provide a constantly updated overview of the current state of the art of k-NN algorithms. In the short term, this overview allows users to choose the correct k-NN algorithm and parameters...... for their similarity search task; in the longer term, algorithm designers will be able to use this overview to test and refine automatic parameter tuning. The paper gives an overview of the system, evaluates the results of the benchmark, and points out directions for future work. Interestingly, very different...

Benchmarking Swiss electricity grids

International Nuclear Information System (INIS)

Walti, N.O.; Weber, Ch.

2001-01-01

This extensive article describes a pilot benchmarking project initiated by the Swiss Association of Electricity Enterprises that assessed 37 Swiss utilities. The data collected from these utilities on a voluntary basis included data on technical infrastructure, investments and operating costs. These various factors are listed and discussed in detail. The assessment methods and rating mechanisms that provided the benchmarks are discussed and the results of the pilot study are presented that are to form the basis of benchmarking procedures for the grid regulation authorities under the planned Switzerland's electricity market law. Examples of the practical use of the benchmarking methods are given and cost-efficiency questions still open in the area of investment and operating costs are listed. Prefaces by the Swiss Association of Electricity Enterprises and the Swiss Federal Office of Energy complete the article

Common Nearest Neighbor Clustering—A Benchmark

Directory of Open Access Journals (Sweden)

Oliver Lemke

2018-02-01

Full Text Available Cluster analyses are often conducted with the goal to characterize an underlying probability density, for which the data-point density serves as an estimate for this probability density. We here test and benchmark the common nearest neighbor (CNN cluster algorithm. This algorithm assigns a spherical neighborhood R to each data point and estimates the data-point density between two data points as the number of data points N in the overlapping region of their neighborhoods (step 1. The main principle in the CNN cluster algorithm is cluster growing. This grows the clusters by sequentially adding data points and thereby effectively positions the border of the clusters along an iso-surface of the underlying probability density. This yields a strict partitioning with outliers, for which the cluster represents peaks in the underlying probability density—termed core sets (step 2. The removal of the outliers on the basis of a threshold criterion is optional (step 3. The benchmark datasets address a series of typical challenges, including datasets with a very high dimensional state space and datasets in which the cluster centroids are aligned along an underlying structure (Birch sets. The performance of the CNN algorithm is evaluated with respect to these challenges. The results indicate that the CNN cluster algorithm can be useful in a wide range of settings. Cluster algorithms are particularly important for the analysis of molecular dynamics (MD simulations. We demonstrate how the CNN cluster results can be used as a discretization of the molecular state space for the construction of a core-set model of the MD improving the accuracy compared to conventional full-partitioning models. The software for the CNN clustering is available on GitHub.

Electric field-induced astrocyte alignment directs neurite outgrowth.

Science.gov (United States)

Alexander, John K; Fuss, Babette; Colello, Raymond J

2006-05-01

The extension and directionality of neurite outgrowth are key to achieving successful target connections during both CNS development and during the re-establishment of connections lost after neural trauma. The degree of axonal elongation depends, in large part, on the spatial arrangement of astrocytic processes rich in growth-promoting proteins. Because astrocytes in culture align their processes on exposure to an electrical field of physiological strength, we sought to determine the extent to which aligned astrocytes affect neurite outgrowth. To this end, dorsal root ganglia cells were seeded onto cultured rat astrocytes that were pre-aligned by exposure to an electric field of physiological strength (500 mV mm(-1)). Using confocal microscopy and digital image analysis, we found that neurite outgrowth at 24 hours and at 48 hours is enhanced significantly and directed consistently along the aligned astrocyte processes. Moreover, this directed neurite outgrowth is maintained when grown on fixed, aligned astrocytes. Collectively, these results indicate that endogenous electric fields present within the developing CNS might act to align astrocyte processes, which can promote and direct neurite growth. Furthermore, these results demonstrate a simple method to produce an aligned cellular substrate, which might be used to direct regenerating neurites.

The impact of a scheduling change on ninth grade high school performance on biology benchmark exams and the California Standards Test

Science.gov (United States)

Leonardi, Marcelo

The primary purpose of this study was to examine the impact of a scheduling change from a trimester 4x4 block schedule to a modified hybrid schedule on student achievement in ninth grade biology courses. This study examined the impact of the scheduling change on student achievement through teacher created benchmark assessments in Genetics, DNA, and Evolution and on the California Standardized Test in Biology. The secondary purpose of this study examined the ninth grade biology teacher perceptions of ninth grade biology student achievement. Using a mixed methods research approach, data was collected both quantitatively and qualitatively as aligned to research questions. Quantitative methods included gathering data from departmental benchmark exams and California Standardized Test in Biology and conducting multiple analysis of covariance and analysis of covariance to determine significance differences. Qualitative methods include journal entries questions and focus group interviews. The results revealed a statistically significant increase in scores on both the DNA and Evolution benchmark exams. DNA and Evolution benchmark exams showed significant improvements from a change in scheduling format. The scheduling change was responsible for 1.5% of the increase in DNA benchmark scores and 2% of the increase in Evolution benchmark scores. The results revealed a statistically significant decrease in scores on the Genetics Benchmark exam as a result of the scheduling change. The scheduling change was responsible for 1% of the decrease in Genetics benchmark scores. The results also revealed a statistically significant increase in scores on the CST Biology exam. The scheduling change was responsible for .7% of the increase in CST Biology scores. Results of the focus group discussions indicated that all teachers preferred the modified hybrid schedule over the trimester schedule and that it improved student achievement.

Accelerating the Pace of Protein Functional Annotation With Intel Xeon Phi Coprocessors.

Science.gov (United States)

Feinstein, Wei P; Moreno, Juana; Jarrell, Mark; Brylinski, Michal

2015-06-01

Intel Xeon Phi is a new addition to the family of powerful parallel accelerators. The range of its potential applications in computationally driven research is broad; however, at present, the repository of scientific codes is still relatively limited. In this study, we describe the development and benchmarking of a parallel version of eFindSite, a structural bioinformatics algorithm for the prediction of ligand-binding sites in proteins. Implemented for the Intel Xeon Phi platform, the parallelization of the structure alignment portion of eFindSite using pragma-based OpenMP brings about the desired performance improvements, which scale well with the number of computing cores. Compared to a serial version, the parallel code runs 11.8 and 10.1 times faster on the CPU and the coprocessor, respectively; when both resources are utilized simultaneously, the speedup is 17.6. For example, ligand-binding predictions for 501 benchmarking proteins are completed in 2.1 hours on a single Stampede node equipped with the Intel Xeon Phi card compared to 3.1 hours without the accelerator and 36.8 hours required by a serial version. In addition to the satisfactory parallel performance, porting existing scientific codes to the Intel Xeon Phi architecture is relatively straightforward with a short development time due to the support of common parallel programming models by the coprocessor. The parallel version of eFindSite is freely available to the academic community at www.brylinski.org/efindsite.

Benchmarking af kommunernes sagsbehandling

DEFF Research Database (Denmark)

Amilon, Anna

Fra 2007 skal Ankestyrelsen gennemføre benchmarking af kommuernes sagsbehandlingskvalitet. Formålet med benchmarkingen er at udvikle praksisundersøgelsernes design med henblik på en bedre opfølgning og at forbedre kommunernes sagsbehandling. Dette arbejdspapir diskuterer metoder for benchmarking...

A general assignment method for oriented sample (OS) solid-state NMR of proteins based on the correlation of resonances through heteronuclear dipolar couplings in samples aligned parallel and perpendicular to the magnetic field.

Science.gov (United States)

Lu, George J; Son, Woo Sung; Opella, Stanley J

2011-04-01

A general method for assigning oriented sample (OS) solid-state NMR spectra of proteins is demonstrated. In principle, this method requires only a single sample of a uniformly ¹⁵N-labeled membrane protein in magnetically aligned bilayers, and a previously assigned isotropic chemical shift spectrum obtained either from solution NMR on micelle or isotropic bicelle samples or from magic angle spinning (MAS) solid-state NMR on unoriented proteoliposomes. The sequential isotropic resonance assignments are transferred to the OS solid-state NMR spectra of aligned samples by correlating signals from the same residue observed in protein-containing bilayers aligned with their normals parallel and perpendicular to the magnetic field. The underlying principle is that the resonances from the same residue have heteronuclear dipolar couplings that differ by exactly a factor of two between parallel and perpendicular alignments. The method is demonstrated on the membrane-bound form of Pf1 coat protein in phospholipid bilayers, whose assignments have been previously made using an earlier generation of methods that relied on the preparation of many selectively labeled (by residue type) samples. The new method provides the correct resonance assignments using only a single uniformly ¹⁵N-labeled sample, two solid-state NMR spectra, and a previously assigned isotropic spectrum. Significantly, this approach is equally applicable to residues in alpha helices, beta sheets, loops, and any other elements of tertiary structure. Moreover, the strategy bridges between OS solid-state NMR of aligned samples and solution NMR or MAS solid-state NMR of unoriented samples. In combination with the development of complementary experimental methods, it provides a step towards unifying these apparently different NMR approaches. Copyright © 2011 Elsevier Inc. All rights reserved.

MFTF TOTAL benchmark

International Nuclear Information System (INIS)

Choy, J.H.

1979-06-01

A benchmark of the TOTAL data base management system as applied to the Mirror Fusion Test Facility (MFTF) data base was implemented and run in February and March of 1979. The benchmark was run on an Interdata 8/32 and involved the following tasks: (1) data base design, (2) data base generation, (3) data base load, and (4) develop and implement programs to simulate MFTF usage of the data base

The Drill Down Benchmark

NARCIS (Netherlands)

P.A. Boncz (Peter); T. Rühl (Tim); F. Kwakkel

1998-01-01

textabstractData Mining places specific requirements on DBMS query performance that cannot be evaluated satisfactorily using existing OLAP benchmarks. The DD Benchmark - defined here - provides a practical case and yardstick to explore how well a DBMS is able to support Data Mining applications. It

Benchmarking and Learning in Public Healthcare

DEFF Research Database (Denmark)

Buckmaster, Natalie; Mouritsen, Jan

2017-01-01

This research investigates the effects of learning-oriented benchmarking in public healthcare settings. Benchmarking is a widely adopted yet little explored accounting practice that is part of the paradigm of New Public Management. Extant studies are directed towards mandated coercive benchmarking...

Flow-induced endothelial cell alignment requires the RhoGEF Trio as a scaffold protein to polarize active Rac1 distribution.

Science.gov (United States)

Kroon, Jeffrey; Heemskerk, Niels; Kalsbeek, Martin J T; de Waard, Vivian; van Rijssel, Jos; van Buul, Jaap D

2017-07-01

Endothelial cells line the lumen of the vessel wall and are exposed to flow. In linear parts of the vessel, the endothelial cells experience laminar flow, resulting in endothelial cell alignment in the direction of flow, thereby protecting the vessel wall from inflammation and permeability. In order for endothelial cells to align, they undergo rapid remodeling of the actin cytoskeleton by local activation of the small GTPase Rac1. However, it is not clear whether sustained and local activation of Rac1 is required for long-term flow-induced cell alignment. Using a FRET-based DORA Rac1 biosensor, we show that local Rac1 activity remains for 12 h upon long-term flow. Silencing studies show that the RhoGEF Trio is crucial for keeping active Rac1 at the downstream side of the cell and, as a result, for long-term flow-induced cell alignment. Surprisingly, Trio appears to be not involved in flow-induced activation of Rac1. Our data show that flow induces Rac1 activity at the downstream side of the cell in a Trio-dependent manner and that Trio functions as a scaffold protein rather than a functional GEF under long-term flow conditions. © 2017 Kroon et al. This article is distributed by The American Society for Cell Biology under license from the author(s). Two months after publication it is available to the public under an Attribution–Noncommercial–Share Alike 3.0 Unported Creative Commons License (http://creativecommons.org/licenses/by-nc-sa/3.0).

Independent alignment of RNA for dynamic studies using residual dipolar couplings

Energy Technology Data Exchange (ETDEWEB)

Bardaro, Michael F.; Varani, Gabriele, E-mail: varani@chem.washington.edu [University of Washington, Department of Chemistry (United States)

2012-09-15

Molecular motion and dynamics play an essential role in the biological function of many RNAs. An important source of information on biomolecular motion can be found in residual dipolar couplings which contain dynamics information over the entire ms-ps timescale. However, these methods are not fully applicable to RNA because nucleic acid molecules tend to align in a highly collinear manner in different alignment media. As a consequence, information on dynamics that can be obtained with this method is limited. In order to overcome this limitation, we have generated a chimeric RNA containing both the wild type TAR RNA, the target of our investigation of dynamics, as well as the binding site for U1A protein. When U1A protein was bound to the portion of the chimeric RNA containing its binding site, we obtained independent alignment of TAR by exploiting the physical chemical characteristics of this protein. This technique can allow the extraction of new information on RNA dynamics, which is particularly important for time scales not covered by relaxation methods where important RNA motions occur.

Benchmarking & European Sustainable Transport Policies

DEFF Research Database (Denmark)

Gudmundsson, H.

2003-01-01

, Benchmarking is one of the management tools that have recently been introduced in the transport sector. It is rapidly being applied to a wide range of transport operations, services and policies. This paper is a contribution to the discussion of the role of benchmarking in the future efforts to...... contribution to the discussions within the Eusponsored BEST Thematic Network (Benchmarking European Sustainable Transport) which ran from 2000 to 2003....

Benchmarking – A tool for judgment or improvement?

DEFF Research Database (Denmark)

Rasmussen, Grane Mikael Gregaard

2010-01-01

perceptions of benchmarking will be presented; public benchmarking and best practice benchmarking. These two types of benchmarking are used to characterize and discuss the Danish benchmarking system and to enhance which effects, possibilities and challenges that follow in the wake of using this kind......Change in construction is high on the agenda for the Danish government and a comprehensive effort is done in improving quality and efficiency. This has led to an initiated governmental effort in bringing benchmarking into the Danish construction sector. This paper is an appraisal of benchmarking...... as it is presently carried out in the Danish construction sector. Many different perceptions of benchmarking and the nature of the construction sector, lead to an uncertainty in how to perceive and use benchmarking, hence, generating an uncertainty in understanding the effects of benchmarking. This paper addresses...

Storage-Intensive Supercomputing Benchmark Study

Energy Technology Data Exchange (ETDEWEB)

Cohen, J; Dossa, D; Gokhale, M; Hysom, D; May, J; Pearce, R; Yoo, A

2007-10-30

Critical data science applications requiring frequent access to storage perform poorly on today's computing architectures. This project addresses efficient computation of data-intensive problems in national security and basic science by exploring, advancing, and applying a new form of computing called storage-intensive supercomputing (SISC). Our goal is to enable applications that simply cannot run on current systems, and, for a broad range of data-intensive problems, to deliver an order of magnitude improvement in price/performance over today's data-intensive architectures. This technical report documents much of the work done under LDRD 07-ERD-063 Storage Intensive Supercomputing during the period 05/07-09/07. The following chapters describe: (1) a new file I/O monitoring tool iotrace developed to capture the dynamic I/O profiles of Linux processes; (2) an out-of-core graph benchmark for level-set expansion of scale-free graphs; (3) an entity extraction benchmark consisting of a pipeline of eight components; and (4) an image resampling benchmark drawn from the SWarp program in the LSST data processing pipeline. The performance of the graph and entity extraction benchmarks was measured in three different scenarios: data sets residing on the NFS file server and accessed over the network; data sets stored on local disk; and data sets stored on the Fusion I/O parallel NAND Flash array. The image resampling benchmark compared performance of software-only to GPU-accelerated. In addition to the work reported here, an additional text processing application was developed that used an FPGA to accelerate n-gram profiling for language classification. The n-gram application will be presented at SC07 at the High Performance Reconfigurable Computing Technologies and Applications Workshop. The graph and entity extraction benchmarks were run on a Supermicro server housing the NAND Flash 40GB parallel disk array, the Fusion-io. The Fusion system specs are as follows

BONFIRE: benchmarking computers and computer networks

OpenAIRE

Bouckaert, Stefan; Vanhie-Van Gerwen, Jono; Moerman, Ingrid; Phillips, Stephen; Wilander, Jerker

2011-01-01

The benchmarking concept is not new in the field of computing or computer networking. With “benchmarking tools”, one usually refers to a program or set of programs, used to evaluate the performance of a solution under certain reference conditions, relative to the performance of another solution. Since the 1970s, benchmarking techniques have been used to measure the performance of computers and computer networks. Benchmarking of applications and virtual machines in an Infrastructure-as-a-Servi...

The Isprs Benchmark on Indoor Modelling

Science.gov (United States)

Khoshelham, K.; Díaz Vilariño, L.; Peter, M.; Kang, Z.; Acharya, D.

2017-09-01

Automated generation of 3D indoor models from point cloud data has been a topic of intensive research in recent years. While results on various datasets have been reported in literature, a comparison of the performance of different methods has not been possible due to the lack of benchmark datasets and a common evaluation framework. The ISPRS benchmark on indoor modelling aims to address this issue by providing a public benchmark dataset and an evaluation framework for performance comparison of indoor modelling methods. In this paper, we present the benchmark dataset comprising several point clouds of indoor environments captured by different sensors. We also discuss the evaluation and comparison of indoor modelling methods based on manually created reference models and appropriate quality evaluation criteria. The benchmark dataset is available for download at: html"target="_blank">http://www2.isprs.org/commissions/comm4/wg5/benchmark-on-indoor-modelling.html.

Benchmarking the energy efficiency of commercial buildings

International Nuclear Information System (INIS)

Chung, William; Hui, Y.V.; Lam, Y. Miu

2006-01-01

Benchmarking energy-efficiency is an important tool to promote the efficient use of energy in commercial buildings. Benchmarking models are mostly constructed in a simple benchmark table (percentile table) of energy use, which is normalized with floor area and temperature. This paper describes a benchmarking process for energy efficiency by means of multiple regression analysis, where the relationship between energy-use intensities (EUIs) and the explanatory factors (e.g., operating hours) is developed. Using the resulting regression model, these EUIs are then normalized by removing the effect of deviance in the significant explanatory factors. The empirical cumulative distribution of the normalized EUI gives a benchmark table (or percentile table of EUI) for benchmarking an observed EUI. The advantage of this approach is that the benchmark table represents a normalized distribution of EUI, taking into account all the significant explanatory factors that affect energy consumption. An application to supermarkets is presented to illustrate the development and the use of the benchmarking method

Numisheet2005 Benchmark Analysis on Forming of an Automotive Underbody Cross Member: Benchmark 2

International Nuclear Information System (INIS)

Buranathiti, Thaweepat; Cao Jian

2005-01-01

This report presents an international cooperation benchmark effort focusing on simulations of a sheet metal stamping process. A forming process of an automotive underbody cross member using steel and aluminum blanks is used as a benchmark. Simulation predictions from each submission are analyzed via comparison with the experimental results. A brief summary of various models submitted for this benchmark study is discussed. Prediction accuracy of each parameter of interest is discussed through the evaluation of cumulative errors from each submission

SKaMPI: A Comprehensive Benchmark for Public Benchmarking of MPI

Directory of Open Access Journals (Sweden)

Ralf Reussner

2002-01-01

Full Text Available The main objective of the MPI communication library is to enable portable parallel programming with high performance within the message-passing paradigm. Since the MPI standard has no associated performance model, and makes no performance guarantees, comprehensive, detailed and accurate performance figures for different hardware platforms and MPI implementations are important for the application programmer, both for understanding and possibly improving the behavior of a given program on a given platform, as well as for assuring a degree of predictable behavior when switching to another hardware platform and/or MPI implementation. We term this latter goal performance portability, and address the problem of attaining performance portability by benchmarking. We describe the SKaMPI benchmark which covers a large fraction of MPI, and incorporates well-accepted mechanisms for ensuring accuracy and reliability. SKaMPI is distinguished among other MPI benchmarks by an effort to maintain a public performance database with performance data from different hardware platforms and MPI implementations.

Entropy-based benchmarking methods

NARCIS (Netherlands)

Temurshoev, Umed

2012-01-01

We argue that benchmarking sign-volatile series should be based on the principle of movement and sign preservation, which states that a bench-marked series should reproduce the movement and signs in the original series. We show that the widely used variants of Denton (1971) method and the growth

Power reactor pressure vessel benchmarks

International Nuclear Information System (INIS)

Rahn, F.J.

1978-01-01

A review is given of the current status of experimental and calculational benchmarks for use in understanding the radiation embrittlement effects in the pressure vessels of operating light water power reactors. The requirements of such benchmarks for application to pressure vessel dosimetry are stated. Recent developments in active and passive neutron detectors sensitive in the ranges of importance to embrittlement studies are summarized and recommendations for improvements in the benchmark are made. (author)

Shielding benchmark problems, (2)

International Nuclear Information System (INIS)

Tanaka, Shun-ichi; Sasamoto, Nobuo; Oka, Yoshiaki; Shin, Kazuo; Tada, Keiko.

1980-02-01

Shielding benchmark problems prepared by Working Group of Assessment of Shielding Experiments in the Research Committee on Shielding Design in the Atomic Energy Society of Japan were compiled by Shielding Laboratory in Japan Atomic Energy Research Institute. Fourteen shielding benchmark problems are presented newly in addition to twenty-one problems proposed already, for evaluating the calculational algorithm and accuracy of computer codes based on discrete ordinates method and Monte Carlo method and for evaluating the nuclear data used in codes. The present benchmark problems are principally for investigating the backscattering and the streaming of neutrons and gamma rays in two- and three-dimensional configurations. (author)

Electricity consumption in school buildings - benchmark and web tools; Elforbrug i skoler - benchmark og webvaerktoej

Energy Technology Data Exchange (ETDEWEB)

NONE

2006-07-01

The aim of this project has been to produce benchmarks for electricity consumption in Danish schools in order to encourage electricity conservation. An internet programme has been developed with the aim of facilitating schools' access to benchmarks and to evaluate energy consumption. The overall purpose is to create increased attention to the electricity consumption of each separate school by publishing benchmarks which take the schools' age and number of pupils as well as after school activities into account. Benchmarks can be used to make green accounts and work as markers in e.g. energy conservation campaigns, energy management and for educational purposes. The internet tool can be found on www.energiguiden.dk. (BA)

HS06 Benchmark for an ARM Server

Science.gov (United States)

Kluth, Stefan

2014-06-01

We benchmarked an ARM cortex-A9 based server system with a four-core CPU running at 1.1 GHz. The system used Ubuntu 12.04 as operating system and the HEPSPEC 2006 (HS06) benchmarking suite was compiled natively with gcc-4.4 on the system. The benchmark was run for various settings of the relevant gcc compiler options. We did not find significant influence from the compiler options on the benchmark result. The final HS06 benchmark result is 10.4.

HS06 benchmark for an ARM server

International Nuclear Information System (INIS)

Kluth, Stefan

2014-01-01

We benchmarked an ARM cortex-A9 based server system with a four-core CPU running at 1.1 GHz. The system used Ubuntu 12.04 as operating system and the HEPSPEC 2006 (HS06) benchmarking suite was compiled natively with gcc-4.4 on the system. The benchmark was run for various settings of the relevant gcc compiler options. We did not find significant influence from the compiler options on the benchmark result. The final HS06 benchmark result is 10.4.

Performance Targets and External Benchmarking

DEFF Research Database (Denmark)

Friis, Ivar; Hansen, Allan; Vámosi, Tamás S.

Research on relative performance measures, transfer pricing, beyond budgeting initiatives, target costing, piece rates systems and value based management has for decades underlined the importance of external benchmarking in performance management. Research conceptualises external benchmarking...... as a market mechanism that can be brought inside the firm to provide incentives for continuous improvement and the development of competitive advances. However, whereas extant research primarily has focused on the importance and effects of using external benchmarks, less attention has been directed towards...... the conditions upon which the market mechanism is performing within organizations. This paper aims to contribute to research by providing more insight to the conditions for the use of external benchmarking as an element in performance management in organizations. Our study explores a particular type of external...

Benchmarking in Czech Higher Education

OpenAIRE

Plaček Michal; Ochrana František; Půček Milan

2015-01-01

The first part of this article surveys the current experience with the use of benchmarking at Czech universities specializing in economics and management. The results indicate that collaborative benchmarking is not used on this level today, but most actors show some interest in its introduction. The expression of the need for it and the importance of benchmarking as a very suitable performance-management tool in less developed countries are the impetus for the second part of our article. Base...

Benchmark simulation models, quo vadis?

Science.gov (United States)

Jeppsson, U; Alex, J; Batstone, D J; Benedetti, L; Comas, J; Copp, J B; Corominas, L; Flores-Alsina, X; Gernaey, K V; Nopens, I; Pons, M-N; Rodríguez-Roda, I; Rosen, C; Steyer, J-P; Vanrolleghem, P A; Volcke, E I P; Vrecko, D

2013-01-01

As the work of the IWA Task Group on Benchmarking of Control Strategies for wastewater treatment plants (WWTPs) is coming to an end, it is essential to disseminate the knowledge gained. For this reason, all authors of the IWA Scientific and Technical Report on benchmarking have come together to provide their insights, highlighting areas where knowledge may still be deficient and where new opportunities are emerging, and to propose potential avenues for future development and application of the general benchmarking framework and its associated tools. The paper focuses on the topics of temporal and spatial extension, process modifications within the WWTP, the realism of models, control strategy extensions and the potential for new evaluation tools within the existing benchmark system. We find that there are major opportunities for application within all of these areas, either from existing work already being done within the context of the benchmarking simulation models (BSMs) or applicable work in the wider literature. Of key importance is increasing capability, usability and transparency of the BSM package while avoiding unnecessary complexity.

A Seafloor Benchmark for 3-dimensional Geodesy

Science.gov (United States)

Chadwell, C. D.; Webb, S. C.; Nooner, S. L.

2014-12-01

We have developed an inexpensive, permanent seafloor benchmark to increase the longevity of seafloor geodetic measurements. The benchmark provides a physical tie to the sea floor lasting for decades (perhaps longer) on which geodetic sensors can be repeatedly placed and removed with millimeter resolution. Global coordinates estimated with seafloor geodetic techniques will remain attached to the benchmark allowing for the interchange of sensors as they fail or become obsolete, or for the sensors to be removed and used elsewhere, all the while maintaining a coherent series of positions referenced to the benchmark. The benchmark has been designed to free fall from the sea surface with transponders attached. The transponder can be recalled via an acoustic command sent from the surface to release from the benchmark and freely float to the sea surface for recovery. The duration of the sensor attachment to the benchmark will last from a few days to a few years depending on the specific needs of the experiment. The recovered sensors are then available to be reused at other locations, or again at the same site in the future. Three pins on the sensor frame mate precisely and unambiguously with three grooves on the benchmark. To reoccupy a benchmark a Remotely Operated Vehicle (ROV) uses its manipulator arm to place the sensor pins into the benchmark grooves. In June 2014 we deployed four benchmarks offshore central Oregon. We used the ROV Jason to successfully demonstrate the removal and replacement of packages onto the benchmark. We will show the benchmark design and its operational capabilities. Presently models of megathrust slip within the Cascadia Subduction Zone (CSZ) are mostly constrained by the sub-aerial GPS vectors from the Plate Boundary Observatory, a part of Earthscope. More long-lived seafloor geodetic measures are needed to better understand the earthquake and tsunami risk associated with a large rupture of the thrust fault within the Cascadia subduction zone

Alignment between South African mathematics assessment standards and the TIMSS assessment frameworks

Directory of Open Access Journals (Sweden)

Mdutshekelwa Ndlovu

2012-12-01

Full Text Available South Africa’s performance in international benchmark tests is a major cause for concern amongst educators and policymakers, raising questions about the effectiveness of the curriculum reform efforts of the democratic era. The purpose of the study reported in this article was to investigate the degree of alignment between the TIMSS 2003 Grade 8 Mathematics assessment frameworks and the Revised National Curriculum Statements (RNCS assessment standards for Grade 8 Mathematics, later revised to become the Curriculum and Assessment Policy Statements (CAPS. Such an investigation could help to partly shed light on why South African learners do not perform well and point out discrepancies that need to be attended to. The methodology of document analysis was adopted for the study, with the RNCS and the TIMSS 2003 Grade 8 Mathematics frameworks forming the principal documents. Porter’s moderately complex index of alignment was adopted for its simplicity. The computed index of 0.751 for the alignment between the RNCS assessment standards and the TIMSS assessment objectives was found to be significantly statistically low, at the alpha level of 0.05, according to Fulmer’s critical values for 20 cells and 90 or 120 standard points. The study suggests that inadequate attention has been paid to the alignment of the South African mathematics curriculum to the successive TIMSS assessment frameworks in terms of the cognitive level descriptions. The study recommends that participation in TIMSS should rigorously and critically inform ongoing curriculum reform efforts.

The Concepts "Benchmarks and Benchmarking" Used in Education Planning: Teacher Education as Example

Science.gov (United States)

Steyn, H. J.

2015-01-01

Planning in education is a structured activity that includes several phases and steps that take into account several kinds of information (Steyn, Steyn, De Waal & Wolhuter, 2002: 146). One of the sets of information that are usually considered is the (so-called) "benchmarks" and "benchmarking" regarding the focus of a…

Aerodynamic Benchmarking of the Deepwind Design

DEFF Research Database (Denmark)

Bedona, Gabriele; Schmidt Paulsen, Uwe; Aagaard Madsen, Helge

2015-01-01

The aerodynamic benchmarking for the DeepWind rotor is conducted comparing different rotor geometries and solutions and keeping the comparison as fair as possible. The objective for the benchmarking is to find the most suitable configuration in order to maximize the power production and minimize...... the blade solicitation and the cost of energy. Different parameters are considered for the benchmarking study. The DeepWind blade is characterized by a shape similar to the Troposkien geometry but asymmetric between the top and bottom parts: this shape is considered as a fixed parameter in the benchmarking...

Hybrid hydrogels containing vertically aligned carbon nanotubes with anisotropic electrical conductivity for muscle myofiber fabrication.

Science.gov (United States)

Ahadian, Samad; Ramón-Azcón, Javier; Estili, Mehdi; Liang, Xiaobin; Ostrovidov, Serge; Shiku, Hitoshi; Ramalingam, Murugan; Nakajima, Ken; Sakka, Yoshio; Bae, Hojae; Matsue, Tomokazu; Khademhosseini, Ali

2014-03-19

Biological scaffolds with tunable electrical and mechanical properties are of great interest in many different fields, such as regenerative medicine, biorobotics, and biosensing. In this study, dielectrophoresis (DEP) was used to vertically align carbon nanotubes (CNTs) within methacrylated gelatin (GelMA) hydrogels in a robust, simple, and rapid manner. GelMA-aligned CNT hydrogels showed anisotropic electrical conductivity and superior mechanical properties compared with pristine GelMA hydrogels and GelMA hydrogels containing randomly distributed CNTs. Skeletal muscle cells grown on vertically aligned CNTs in GelMA hydrogels yielded a higher number of functional myofibers than cells that were cultured on hydrogels with randomly distributed CNTs and horizontally aligned CNTs, as confirmed by the expression of myogenic genes and proteins. In addition, the myogenic gene and protein expression increased more profoundly after applying electrical stimulation along the direction of the aligned CNTs due to the anisotropic conductivity of the hybrid GelMA-vertically aligned CNT hydrogels. We believe that platform could attract great attention in other biomedical applications, such as biosensing, bioelectronics, and creating functional biomedical devices.

Vver-1000 Mox core computational benchmark

International Nuclear Information System (INIS)

2006-01-01

The NEA Nuclear Science Committee has established an Expert Group that deals with the status and trends of reactor physics, fuel performance and fuel cycle issues related to disposing of weapons-grade plutonium in mixed-oxide fuel. The objectives of the group are to provide NEA member countries with up-to-date information on, and to develop consensus regarding, core and fuel cycle issues associated with burning weapons-grade plutonium in thermal water reactors (PWR, BWR, VVER-1000, CANDU) and fast reactors (BN-600). These issues concern core physics, fuel performance and reliability, and the capability and flexibility of thermal water reactors and fast reactors to dispose of weapons-grade plutonium in standard fuel cycles. The activities of the NEA Expert Group on Reactor-based Plutonium Disposition are carried out in close co-operation (jointly, in most cases) with the NEA Working Party on Scientific Issues in Reactor Systems (WPRS). A prominent part of these activities include benchmark studies. At the time of preparation of this report, the following benchmarks were completed or in progress: VENUS-2 MOX Core Benchmarks: carried out jointly with the WPRS (formerly the WPPR) (completed); VVER-1000 LEU and MOX Benchmark (completed); KRITZ-2 Benchmarks: carried out jointly with the WPRS (formerly the WPPR) (completed); Hollow and Solid MOX Fuel Behaviour Benchmark (completed); PRIMO MOX Fuel Performance Benchmark (ongoing); VENUS-2 MOX-fuelled Reactor Dosimetry Calculation (ongoing); VVER-1000 In-core Self-powered Neutron Detector Calculational Benchmark (started); MOX Fuel Rod Behaviour in Fast Power Pulse Conditions (started); Benchmark on the VENUS Plutonium Recycling Experiments Configuration 7 (started). This report describes the detailed results of the benchmark investigating the physics of a whole VVER-1000 reactor core using two-thirds low-enriched uranium (LEU) and one-third MOX fuel. It contributes to the computer code certification process and to the

Shielding benchmark problems

International Nuclear Information System (INIS)

Tanaka, Shun-ichi; Sasamoto, Nobuo; Oka, Yoshiaki; Kawai, Masayoshi; Nakazawa, Masaharu.

1978-09-01

Shielding benchmark problems were prepared by the Working Group of Assessment of Shielding Experiments in the Research Comittee on Shielding Design of the Atomic Energy Society of Japan, and compiled by the Shielding Laboratory of Japan Atomic Energy Research Institute. Twenty-one kinds of shielding benchmark problems are presented for evaluating the calculational algorithm and the accuracy of computer codes based on the discrete ordinates method and the Monte Carlo method and for evaluating the nuclear data used in the codes. (author)

Dynamic benchmarking of simulation codes

International Nuclear Information System (INIS)

Henry, R.E.; Paik, C.Y.; Hauser, G.M.

1996-01-01

Computer simulation of nuclear power plant response can be a full-scope control room simulator, an engineering simulator to represent the general behavior of the plant under normal and abnormal conditions, or the modeling of the plant response to conditions that would eventually lead to core damage. In any of these, the underlying foundation for their use in analysing situations, training of vendor/utility personnel, etc. is how well they represent what has been known from industrial experience, large integral experiments and separate effects tests. Typically, simulation codes are benchmarked with some of these; the level of agreement necessary being dependent upon the ultimate use of the simulation tool. However, these analytical models are computer codes, and as a result, the capabilities are continually enhanced, errors are corrected, new situations are imposed on the code that are outside of the original design basis, etc. Consequently, there is a continual need to assure that the benchmarks with important transients are preserved as the computer code evolves. Retention of this benchmarking capability is essential to develop trust in the computer code. Given the evolving world of computer codes, how is this retention of benchmarking capabilities accomplished? For the MAAP4 codes this capability is accomplished through a 'dynamic benchmarking' feature embedded in the source code. In particular, a set of dynamic benchmarks are included in the source code and these are exercised every time the archive codes are upgraded and distributed to the MAAP users. Three different types of dynamic benchmarks are used: plant transients; large integral experiments; and separate effects tests. Each of these is performed in a different manner. The first is accomplished by developing a parameter file for the plant modeled and an input deck to describe the sequence; i.e. the entire MAAP4 code is exercised. The pertinent plant data is included in the source code and the computer

Benchmarking von Krankenhausinformationssystemen – eine vergleichende Analyse deutschsprachiger Benchmarkingcluster

Directory of Open Access Journals (Sweden)

Jahn, Franziska

2015-08-01

Full Text Available Benchmarking is a method of strategic information management used by many hospitals today. During the last years, several benchmarking clusters have been established within the German-speaking countries. They support hospitals in comparing and positioning their information system’s and information management’s costs, performance and efficiency against other hospitals. In order to differentiate between these benchmarking clusters and to provide decision support in selecting an appropriate benchmarking cluster, a classification scheme is developed. The classification scheme observes both general conditions and examined contents of the benchmarking clusters. It is applied to seven benchmarking clusters which have been active in the German-speaking countries within the last years. Currently, performance benchmarking is the most frequent benchmarking type, whereas the observed benchmarking clusters differ in the number of benchmarking partners and their cooperation forms. The benchmarking clusters also deal with different benchmarking subjects. Assessing costs and quality application systems, physical data processing systems, organizational structures of information management and IT services processes are the most frequent benchmarking subjects. There is still potential for further activities within the benchmarking clusters to measure strategic and tactical information management, IT governance and quality of data and data-processing processes. Based on the classification scheme and the comparison of the benchmarking clusters, we derive general recommendations for benchmarking of hospital information systems.

Medical school benchmarking - from tools to programmes.

Science.gov (United States)

Wilkinson, Tim J; Hudson, Judith N; Mccoll, Geoffrey J; Hu, Wendy C Y; Jolly, Brian C; Schuwirth, Lambert W T

2015-02-01

Benchmarking among medical schools is essential, but may result in unwanted effects. To apply a conceptual framework to selected benchmarking activities of medical schools. We present an analogy between the effects of assessment on student learning and the effects of benchmarking on medical school educational activities. A framework by which benchmarking can be evaluated was developed and applied to key current benchmarking activities in Australia and New Zealand. The analogy generated a conceptual framework that tested five questions to be considered in relation to benchmarking: what is the purpose? what are the attributes of value? what are the best tools to assess the attributes of value? what happens to the results? and, what is the likely "institutional impact" of the results? If the activities were compared against a blueprint of desirable medical graduate outcomes, notable omissions would emerge. Medical schools should benchmark their performance on a range of educational activities to ensure quality improvement and to assure stakeholders that standards are being met. Although benchmarking potentially has positive benefits, it could also result in perverse incentives with unforeseen and detrimental effects on learning if it is undertaken using only a few selected assessment tools.

Shielding Benchmark Computational Analysis

International Nuclear Information System (INIS)

Hunter, H.T.; Slater, C.O.; Holland, L.B.; Tracz, G.; Marshall, W.J.; Parsons, J.L.

2000-01-01

Over the past several decades, nuclear science has relied on experimental research to verify and validate information about shielding nuclear radiation for a variety of applications. These benchmarks are compared with results from computer code models and are useful for the development of more accurate cross-section libraries, computer code development of radiation transport modeling, and building accurate tests for miniature shielding mockups of new nuclear facilities. When documenting measurements, one must describe many parts of the experimental results to allow a complete computational analysis. Both old and new benchmark experiments, by any definition, must provide a sound basis for modeling more complex geometries required for quality assurance and cost savings in nuclear project development. Benchmarks may involve one or many materials and thicknesses, types of sources, and measurement techniques. In this paper the benchmark experiments of varying complexity are chosen to study the transport properties of some popular materials and thicknesses. These were analyzed using three-dimensional (3-D) models and continuous energy libraries of MCNP4B2, a Monte Carlo code developed at Los Alamos National Laboratory, New Mexico. A shielding benchmark library provided the experimental data and allowed a wide range of choices for source, geometry, and measurement data. The experimental data had often been used in previous analyses by reputable groups such as the Cross Section Evaluation Working Group (CSEWG) and the Organization for Economic Cooperation and Development/Nuclear Energy Agency Nuclear Science Committee (OECD/NEANSC)

Detecting local ligand-binding site similarity in nonhomologous proteins by surface patch comparison.

Science.gov (United States)

Sael, Lee; Kihara, Daisuke

2012-04-01

Functional elucidation of proteins is one of the essential tasks in biology. Function of a protein, specifically, small ligand molecules that bind to a protein, can be predicted by finding similar local surface regions in binding sites of known proteins. Here, we developed an alignment free local surface comparison method for predicting a ligand molecule which binds to a query protein. The algorithm, named Patch-Surfer, represents a binding pocket as a combination of segmented surface patches, each of which is characterized by its geometrical shape, the electrostatic potential, the hydrophobicity, and the concaveness. Representing a pocket by a set of patches is effective to absorb difference of global pocket shape while capturing local similarity of pockets. The shape and the physicochemical properties of surface patches are represented using the 3D Zernike descriptor, which is a series expansion of mathematical 3D function. Two pockets are compared using a modified weighted bipartite matching algorithm, which matches similar patches from the two pockets. Patch-Surfer was benchmarked on three datasets, which consist in total of 390 proteins that bind to one of 21 ligands. Patch-Surfer showed superior performance to existing methods including a global pocket comparison method, Pocket-Surfer, which we have previously introduced. Particularly, as intended, the accuracy showed large improvement for flexible ligand molecules, which bind to pockets in different conformations. Copyright © 2011 Wiley Periodicals, Inc.

Issues in Benchmark Metric Selection

Science.gov (United States)

Crolotte, Alain

It is true that a metric can influence a benchmark but will esoteric metrics create more problems than they will solve? We answer this question affirmatively by examining the case of the TPC-D metric which used the much debated geometric mean for the single-stream test. We will show how a simple choice influenced the benchmark and its conduct and, to some extent, DBMS development. After examining other alternatives our conclusion is that the “real” measure for a decision-support benchmark is the arithmetic mean.

CMsearch: simultaneous exploration of protein sequence space and structure space improves not only protein homology detection but also protein structure prediction

KAUST Repository

Cui, Xuefeng; Lu, Zhiwu; Wang, Sheng; Jing-Yan Wang, Jim; Gao, Xin

2016-01-01

Motivation: Protein homology detection, a fundamental problem in computational biology, is an indispensable step toward predicting protein structures and understanding protein functions. Despite the advances in recent decades on sequence alignment

Benchmarking clinical photography services in the NHS.

Science.gov (United States)

Arbon, Giles

2015-01-01

Benchmarking is used in services across the National Health Service (NHS) using various benchmarking programs. Clinical photography services do not have a program in place and services have to rely on ad hoc surveys of other services. A trial benchmarking exercise was undertaken with 13 services in NHS Trusts. This highlights valuable data and comparisons that can be used to benchmark and improve services throughout the profession.

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G.Gomez.

Since June of 2009, the muon alignment group has focused on providing new alignment constants and on finalizing the hardware alignment reconstruction. Alignment constants for DTs and CSCs were provided for CRAFT09 data reprocessing. For DT chambers, the track-based alignment was repeated using CRAFT09 cosmic ray muons and validated using segment extrapolation and split cosmic tools. One difference with respect to the previous alignment is that only five degrees of freedom were aligned, leaving the rotation around the local x-axis to be better determined by the hardware system. Similarly, DT chambers poorly aligned by tracks (due to limited statistics) were aligned by a combination of photogrammetry and hardware-based alignment. For the CSC chambers, the hardware system provided alignment in global z and rotations about local x. Entire muon endcap rings were further corrected in the transverse plane (global x and y) by the track-based alignment. Single chamber track-based alignment suffers from poor statistic...

GIS: a comprehensive source for protein structure similarities.

Science.gov (United States)

Guerler, Aysam; Knapp, Ernst-Walter

2010-07-01

A web service for analysis of protein structures that are sequentially or non-sequentially similar was generated. Recently, the non-sequential structure alignment algorithm GANGSTA+ was introduced. GANGSTA+ can detect non-sequential structural analogs for proteins stated to possess novel folds. Since GANGSTA+ ignores the polypeptide chain connectivity of secondary structure elements (i.e. alpha-helices and beta-strands), it is able to detect structural similarities also between proteins whose sequences were reshuffled during evolution. GANGSTA+ was applied in an all-against-all comparison on the ASTRAL40 database (SCOP version 1.75), which consists of >10,000 protein domains yielding about 55 x 10(6) possible protein structure alignments. Here, we provide the resulting protein structure alignments as a public web-based service, named GANGSTA+ Internet Services (GIS). We also allow to browse the ASTRAL40 database of protein structures with GANGSTA+ relative to an externally given protein structure using different constraints to select specific results. GIS allows us to analyze protein structure families according to the SCOP classification scheme. Additionally, users can upload their own protein structures for pairwise protein structure comparison, alignment against all protein structures of the ASTRAL40 database (SCOP version 1.75) or symmetry analysis. GIS is publicly available at http://agknapp.chemie.fu-berlin.de/gplus.

Benchmarking Danish Industries

DEFF Research Database (Denmark)

Gammelgaard, Britta; Bentzen, Eric; Aagaard Andreassen, Mette

2003-01-01

compatible survey. The International Manufacturing Strategy Survey (IMSS) doesbring up the question of supply chain management, but unfortunately, we did not have access to thedatabase. Data from the members of the SCOR-model, in the form of benchmarked performance data,may exist, but are nonetheless...... not public. The survey is a cooperative project "Benchmarking DanishIndustries" with CIP/Aalborg University, the Danish Technological University, the DanishTechnological Institute and Copenhagen Business School as consortia partners. The project has beenfunded by the Danish Agency for Trade and Industry...

Benchmarking of human resources management

Directory of Open Access Journals (Sweden)

David M. Akinnusi

2008-11-01

Full Text Available This paper reviews the role of human resource management (HRM which, today, plays a strategic partnership role in management. The focus of the paper is on HRM in the public sector, where much hope rests on HRM as a means of transforming the public service and achieving much needed service delivery. However, a critical evaluation of HRM practices in the public sector reveals that these services leave much to be desired. The paper suggests the adoption of benchmarking as a process to revamp HRM in the public sector so that it is able to deliver on its promises. It describes the nature and process of benchmarking and highlights the inherent difficulties in applying benchmarking in HRM. It concludes with some suggestions for a plan of action. The process of identifying “best” practices in HRM requires the best collaborative efforts of HRM practitioners and academicians. If used creatively, benchmarking has the potential to bring about radical and positive changes in HRM in the public sector. The adoption of the benchmarking process is, in itself, a litmus test of the extent to which HRM in the public sector has grown professionally.

Integrating Best Practice and Performance Indicators To Benchmark the Performance of a School System. Benchmarking Paper 940317.

Science.gov (United States)

Cuttance, Peter

This paper provides a synthesis of the literature on the role of benchmarking, with a focus on its use in the public sector. Benchmarking is discussed in the context of quality systems, of which it is an important component. The paper describes the basic types of benchmarking, pertinent research about its application in the public sector, the…

Benchmarking and Sustainable Transport Policy

DEFF Research Database (Denmark)

Gudmundsson, Henrik; Wyatt, Andrew; Gordon, Lucy

2004-01-01

Order to learn from the best. In 2000 the European Commission initiated research to explore benchmarking as a tool to promote policies for ‘sustainable transport’. This paper reports findings and recommendations on how to address this challenge. The findings suggest that benchmarking is a valuable...... tool that may indeed help to move forward the transport policy agenda. However, there are major conditions and limitations. First of all it is not always so straightforward to delimit, measure and compare transport services in order to establish a clear benchmark. Secondly ‘sustainable transport......’ evokes a broad range of concerns that are hard to address fully at the level of specific practices. Thirdly policies are not directly comparable across space and context. For these reasons attempting to benchmark ‘sustainable transport policies’ against one another would be a highly complex task, which...

BENCHMARKING FOR THE ROMANIAN HEAVY COMMERCIAL VEHICLES MARKET

Directory of Open Access Journals (Sweden)

Pop Nicolae Alexandru

2014-07-01

Full Text Available The globalization has led to a better integration of international markets of goods, services and capital markets, fact which leads to a significant increase of investments in those regions with low labor cost and with access to commercial routes. The development of international trade has imposed a continuous growth of the volumes of transported goods and the development of a transport system, able to stand against the new pressure exercised by cost, time and space. The solution to efficient transport is the intermodal transportation relying on state-of-the-art technological platforms, which integrates the advantages specific to each means of transportation: flexibility for road transportation, high capacity for railway, low costs for sea, and speed for air transportation. Romania’s integration in the pan-European transport system alongside with the EU’s enlargement towards the east will change Romania’s positioning into a central one. The integrated governmental program of improving the intermodal infrastructure will ensure fast railway, road and air connections. For the Danube harbors and for the sea ports, EU grants and allowances will be used thus increasing Romania’s importance in its capacity as one of Europe’s logistical hubs. The present paper intends to use benchmarking, the management and strategic marketing tool, in order to realize an evaluation of the Romanian heavy commercial vehicles market, within European context. Benchmarking encourages change in a complex and dynamic context where a permanent solution cannot be found. The different results stimulate the use of benchmarking as a solution to reduce gaps. MAN’s case study shows the dynamics of the players on the Romanian market for heavy commercial vehicles, when considering the strong growth of Romanian exported goods but with a modest internal demand, a limited but developing road infrastructure, and an unfavorable international economical context together with

HomPPI: a class of sequence homology based protein-protein interface prediction methods

Directory of Open Access Journals (Sweden)

Dobbs Drena

2011-06-01

Full Text Available Abstract Background Although homology-based methods are among the most widely used methods for predicting the structure and function of proteins, the question as to whether interface sequence conservation can be effectively exploited in predicting protein-protein interfaces has been a subject of debate. Results We studied more than 300,000 pair-wise alignments of protein sequences from structurally characterized protein complexes, including both obligate and transient complexes. We identified sequence similarity criteria required for accurate homology-based inference of interface residues in a query protein sequence. Based on these analyses, we developed HomPPI, a class of sequence homology-based methods for predicting protein-protein interface residues. We present two variants of HomPPI: (i NPS-HomPPI (Non partner-specific HomPPI, which can be used to predict interface residues of a query protein in the absence of knowledge of the interaction partner; and (ii PS-HomPPI (Partner-specific HomPPI, which can be used to predict the interface residues of a query protein with a specific target protein. Our experiments on a benchmark dataset of obligate homodimeric complexes show that NPS-HomPPI can reliably predict protein-protein interface residues in a given protein, with an average correlation coefficient (CC of 0.76, sensitivity of 0.83, and specificity of 0.78, when sequence homologs of the query protein can be reliably identified. NPS-HomPPI also reliably predicts the interface residues of intrinsically disordered proteins. Our experiments suggest that NPS-HomPPI is competitive with several state-of-the-art interface prediction servers including those that exploit the structure of the query proteins. The partner-specific classifier, PS-HomPPI can, on a large dataset of transient complexes, predict the interface residues of a query protein with a specific target, with a CC of 0.65, sensitivity of 0.69, and specificity of 0.70, when homologs of

Benchmarking for Cost Improvement. Final report

Energy Technology Data Exchange (ETDEWEB)

1993-09-01

The US Department of Energy`s (DOE) Office of Environmental Restoration and Waste Management (EM) conducted the Benchmarking for Cost Improvement initiative with three objectives: Pilot test benchmarking as an EM cost improvement tool; identify areas for cost improvement and recommend actions to address these areas; provide a framework for future cost improvement. The benchmarking initiative featured the use of four principal methods (program classification, nationwide cost improvement survey, paired cost comparison and component benchmarking). Interested parties contributed during both the design and execution phases. The benchmarking initiative was conducted on an accelerated basis. Of necessity, it considered only a limited set of data that may not be fully representative of the diverse and complex conditions found at the many DOE installations. The initiative generated preliminary data about cost differences and it found a high degree of convergence on several issues. Based on this convergence, the report recommends cost improvement strategies and actions. This report describes the steps taken as part of the benchmarking initiative and discusses the findings and recommended actions for achieving cost improvement. The results and summary recommendations, reported below, are organized by the study objectives.

Benchmarking for controllere: metoder, teknikker og muligheder

DEFF Research Database (Denmark)

Bukh, Per Nikolaj; Sandalgaard, Niels Erik; Dietrichson, Lars Grubbe

2008-01-01

Benchmarking indgår på mange måder i både private og offentlige virksomheders ledelsespraksis. I økonomistyring anvendes benchmark-baserede indikatorer (eller nøgletal), eksempelvis ved fastlæggelse af mål i resultatkontrakter eller for at angive det ønskede niveau for visse nøgletal i et Balanced...... Scorecard eller tilsvarende målstyringsmodeller. Artiklen redegør for begrebet benchmarking ved at præsentere og diskutere forskellige facetter af det, samt redegør for fire forskellige anvendelser af benchmarking for at vise begrebets bredde og væsentligheden af at klarlægge formålet med et...... benchmarkingprojekt. Dernæst bliver forskellen på resultatbenchmarking og procesbenchmarking behandlet, hvorefter brugen af intern hhv. ekstern benchmarking, samt brugen af benchmarking i budgetlægning og budgetopfølgning, behandles....

Professional Performance and Bureaucratic Benchmarking Information

DEFF Research Database (Denmark)

Schneider, Melanie L.; Mahlendorf, Matthias D.; Schäffer, Utz

Prior research documents positive effects of benchmarking information provision on performance and attributes this to social comparisons. However, the effects on professional recipients are unclear. Studies of professional control indicate that professional recipients often resist bureaucratic...... controls because of organizational-professional conflicts. We therefore analyze the association between bureaucratic benchmarking information provision and professional performance and suggest that the association is more positive if prior professional performance was low. We test our hypotheses based...... on archival, publicly disclosed, professional performance data for 191 German orthopedics departments, matched with survey data on bureaucratic benchmarking information given to chief orthopedists by the administration. We find a positive association between bureaucratic benchmarking information provision...

GraphCrunch 2: Software tool for network modeling, alignment and clustering.

Science.gov (United States)

Kuchaiev, Oleksii; Stevanović, Aleksandar; Hayes, Wayne; Pržulj, Nataša

2011-01-19

Recent advancements in experimental biotechnology have produced large amounts of protein-protein interaction (PPI) data. The topology of PPI networks is believed to have a strong link to their function. Hence, the abundance of PPI data for many organisms stimulates the development of computational techniques for the modeling, comparison, alignment, and clustering of networks. In addition, finding representative models for PPI networks will improve our understanding of the cell just as a model of gravity has helped us understand planetary motion. To decide if a model is representative, we need quantitative comparisons of model networks to real ones. However, exact network comparison is computationally intractable and therefore several heuristics have been used instead. Some of these heuristics are easily computable "network properties," such as the degree distribution, or the clustering coefficient. An important special case of network comparison is the network alignment problem. Analogous to sequence alignment, this problem asks to find the "best" mapping between regions in two networks. It is expected that network alignment might have as strong an impact on our understanding of biology as sequence alignment has had. Topology-based clustering of nodes in PPI networks is another example of an important network analysis problem that can uncover relationships between interaction patterns and phenotype. We introduce the GraphCrunch 2 software tool, which addresses these problems. It is a significant extension of GraphCrunch which implements the most popular random network models and compares them with the data networks with respect to many network properties. Also, GraphCrunch 2 implements the GRAph ALigner algorithm ("GRAAL") for purely topological network alignment. GRAAL can align any pair of networks and exposes large, dense, contiguous regions of topological and functional similarities far larger than any other existing tool. Finally, GraphCruch 2 implements an

GraphCrunch 2: Software tool for network modeling, alignment and clustering

Directory of Open Access Journals (Sweden)

Hayes Wayne

2011-01-01

Full Text Available Abstract Background Recent advancements in experimental biotechnology have produced large amounts of protein-protein interaction (PPI data. The topology of PPI networks is believed to have a strong link to their function. Hence, the abundance of PPI data for many organisms stimulates the development of computational techniques for the modeling, comparison, alignment, and clustering of networks. In addition, finding representative models for PPI networks will improve our understanding of the cell just as a model of gravity has helped us understand planetary motion. To decide if a model is representative, we need quantitative comparisons of model networks to real ones. However, exact network comparison is computationally intractable and therefore several heuristics have been used instead. Some of these heuristics are easily computable "network properties," such as the degree distribution, or the clustering coefficient. An important special case of network comparison is the network alignment problem. Analogous to sequence alignment, this problem asks to find the "best" mapping between regions in two networks. It is expected that network alignment might have as strong an impact on our understanding of biology as sequence alignment has had. Topology-based clustering of nodes in PPI networks is another example of an important network analysis problem that can uncover relationships between interaction patterns and phenotype. Results We introduce the GraphCrunch 2 software tool, which addresses these problems. It is a significant extension of GraphCrunch which implements the most popular random network models and compares them with the data networks with respect to many network properties. Also, GraphCrunch 2 implements the GRAph ALigner algorithm ("GRAAL" for purely topological network alignment. GRAAL can align any pair of networks and exposes large, dense, contiguous regions of topological and functional similarities far larger than any other

EPA's Benchmark Dose Modeling Software

Science.gov (United States)

The EPA developed the Benchmark Dose Software (BMDS) as a tool to help Agency risk assessors facilitate applying benchmark dose (BMD) method’s to EPA’s human health risk assessment (HHRA) documents. The application of BMD methods overcomes many well know limitations ...

Protein fold recognition using geometric kernel data fusion.

Science.gov (United States)

Zakeri, Pooya; Jeuris, Ben; Vandebril, Raf; Moreau, Yves

2014-07-01

Various approaches based on features extracted from protein sequences and often machine learning methods have been used in the prediction of protein folds. Finding an efficient technique for integrating these different protein features has received increasing attention. In particular, kernel methods are an interesting class of techniques for integrating heterogeneous data. Various methods have been proposed to fuse multiple kernels. Most techniques for multiple kernel learning focus on learning a convex linear combination of base kernels. In addition to the limitation of linear combinations, working with such approaches could cause a loss of potentially useful information. We design several techniques to combine kernel matrices by taking more involved, geometry inspired means of these matrices instead of convex linear combinations. We consider various sequence-based protein features including information extracted directly from position-specific scoring matrices and local sequence alignment. We evaluate our methods for classification on the SCOP PDB-40D benchmark dataset for protein fold recognition. The best overall accuracy on the protein fold recognition test set obtained by our methods is ∼ 86.7%. This is an improvement over the results of the best existing approach. Moreover, our computational model has been developed by incorporating the functional domain composition of proteins through a hybridization model. It is observed that by using our proposed hybridization model, the protein fold recognition accuracy is further improved to 89.30%. Furthermore, we investigate the performance of our approach on the protein remote homology detection problem by fusing multiple string kernels. The MATLAB code used for our proposed geometric kernel fusion frameworks are publicly available at http://people.cs.kuleuven.be/∼raf.vandebril/homepage/software/geomean.php?menu=5/. © The Author 2014. Published by Oxford University Press.

Accelerator shielding benchmark problems

International Nuclear Information System (INIS)

Hirayama, H.; Ban, S.; Nakamura, T.

1993-01-01

Accelerator shielding benchmark problems prepared by Working Group of Accelerator Shielding in the Research Committee on Radiation Behavior in the Atomic Energy Society of Japan were compiled by Radiation Safety Control Center of National Laboratory for High Energy Physics. Twenty-five accelerator shielding benchmark problems are presented for evaluating the calculational algorithm, the accuracy of computer codes and the nuclear data used in codes. (author)

Benchmarking passive transfer of immunity and growth in dairy calves.

Science.gov (United States)

Atkinson, D J; von Keyserlingk, M A G; Weary, D M

2017-05-01

Poor health and growth in young dairy calves can have lasting effects on their development and future production. This study benchmarked calf-rearing outcomes in a cohort of Canadian dairy farms, reported these findings back to producers and their veterinarians, and documented the results. A total of 18 Holstein dairy farms were recruited, all in British Columbia. Blood samples were collected from calves aged 1 to 7 d. We estimated serum total protein levels using digital refractometry, and failure of passive transfer (FPT) was defined as values below 5.2 g/dL. We estimated average daily gain (ADG) for preweaned heifers (1 to 70 d old) using heart-girth tape measurements, and analyzed early (≤35 d) and late (>35 d) growth separately. At first assessment, the average farm FPT rate was 16%. Overall, ADG was 0.68 kg/d, with early and late growth rates of 0.51 and 0.90 kg/d, respectively. Following delivery of the benchmark reports, all participants volunteered to undergo a second assessment. The majority (83%) made at least 1 change in their colostrum-management or milk-feeding practices, including increased colostrum at first feeding, reduced time to first colostrum, and increased initial and maximum daily milk allowances. The farms that made these changes experienced improved outcomes. On the 11 farms that made changes to improve colostrum feeding, the rate of FPT declined from 21 ± 10% before benchmarking to 11 ± 10% after making the changes. On the 10 farms that made changes to improve calf growth, ADG improved from 0.66 ± 0.09 kg/d before benchmarking to 0.72 ± 0.08 kg/d after making the management changes. Increases in ADG were greatest in the early milk-feeding period, averaging 0.13 kg/d higher than pre-benchmarking values for calves ≤35 d of age. Benchmarking specific outcomes associated with calf rearing can motivate producer engagement in calf care, leading to improved outcomes for calves on farms that apply relevant management changes. Copyright �

Detecting Local Ligand-Binding Site Similarity in Non-Homologous Proteins by Surface Patch Comparison

Science.gov (United States)

Sael, Lee; Kihara, Daisuke

2012-01-01

Functional elucidation of proteins is one of the essential tasks in biology. Function of a protein, specifically, small ligand molecules that bind to a protein, can be predicted by finding similar local surface regions in binding sites of known proteins. Here, we developed an alignment free local surface comparison method for predicting a ligand molecule which binds to a query protein. The algorithm, named Patch-Surfer, represents a binding pocket as a combination of segmented surface patches, each of which is characterized by its geometrical shape, the electrostatic potential, the hydrophobicity, and the concaveness. Representing a pocket by a set of patches is effective to absorb difference of global pocket shape while capturing local similarity of pockets. The shape and the physicochemical properties of surface patches are represented using the 3D Zernike descriptor, which is a series expansion of mathematical 3D function. Two pockets are compared using a modified weighted bipartite matching algorithm, which matches similar patches from the two pockets. Patch-Surfer was benchmarked on three datasets, which consist in total of 390 proteins that bind to one of 21 ligands. Patch-Surfer showed superior performance to existing methods including a global pocket comparison method, Pocket-Surfer, which we have previously introduced. Particularly, as intended, the accuracy showed large improvement for flexible ligand molecules, which bind to pockets in different conformations. PMID:22275074

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G.Gomez

2010-01-01

The main developments in muon alignment since March 2010 have been the production, approval and deployment of alignment constants for the ICHEP data reprocessing. In the barrel, a new geometry, combining information from both hardware and track-based alignment systems, has been developed for the first time. The hardware alignment provides an initial DT geometry, which is then anchored as a rigid solid, using the link alignment system, to a reference frame common to the tracker. The “GlobalPositionRecords” for both the Tracker and Muon systems are being used for the first time, and the initial tracker-muon relative positioning, based on the link alignment, yields good results within the photogrammetry uncertainties of the Tracker and alignment ring positions. For the first time, the optical and track-based alignments show good agreement between them; the optical alignment being refined by the track-based alignment. The resulting geometry is the most complete to date, aligning all 250 DTs, ...

Deviating From the Benchmarks

DEFF Research Database (Denmark)

Rocha, Vera; Van Praag, Mirjam; Carneiro, Anabela

This paper studies three related questions: To what extent otherwise similar startups employ different quantities and qualities of human capital at the moment of entry? How persistent are initial human capital choices over time? And how does deviating from human capital benchmarks influence firm......, founders human capital, and the ownership structure of startups (solo entrepreneurs versus entrepreneurial teams). We then study the survival implications of exogenous deviations from these benchmarks, based on spline models for survival data. Our results indicate that (especially negative) deviations from...... the benchmark can be substantial, are persistent over time, and hinder the survival of firms. The implications may, however, vary according to the sector and the ownership structure at entry. Given the stickiness of initial choices, wrong human capital decisions at entry turn out to be a close to irreversible...

CMsearch: simultaneous exploration of protein sequence space and structure space improves not only protein homology detection but also protein structure prediction

KAUST Repository

Cui, Xuefeng

2016-06-15

Motivation: Protein homology detection, a fundamental problem in computational biology, is an indispensable step toward predicting protein structures and understanding protein functions. Despite the advances in recent decades on sequence alignment, threading and alignment-free methods, protein homology detection remains a challenging open problem. Recently, network methods that try to find transitive paths in the protein structure space demonstrate the importance of incorporating network information of the structure space. Yet, current methods merge the sequence space and the structure space into a single space, and thus introduce inconsistency in combining different sources of information. Method: We present a novel network-based protein homology detection method, CMsearch, based on cross-modal learning. Instead of exploring a single network built from the mixture of sequence and structure space information, CMsearch builds two separate networks to represent the sequence space and the structure space. It then learns sequence–structure correlation by simultaneously taking sequence information, structure information, sequence space information and structure space information into consideration. Results: We tested CMsearch on two challenging tasks, protein homology detection and protein structure prediction, by querying all 8332 PDB40 proteins. Our results demonstrate that CMsearch is insensitive to the similarity metrics used to define the sequence and the structure spaces. By using HMM–HMM alignment as the sequence similarity metric, CMsearch clearly outperforms state-of-the-art homology detection methods and the CASP-winning template-based protein structure prediction methods.

Benchmark Two-Good Utility Functions

NARCIS (Netherlands)

de Jaegher, K.

Benchmark two-good utility functions involving a good with zero income elasticity and unit income elasticity are well known. This paper derives utility functions for the additional benchmark cases where one good has zero cross-price elasticity, unit own-price elasticity, and zero own price

Developing integrated benchmarks for DOE performance measurement

Energy Technology Data Exchange (ETDEWEB)

Barancik, J.I.; Kramer, C.F.; Thode, Jr. H.C.

1992-09-30

The objectives of this task were to describe and evaluate selected existing sources of information on occupational safety and health with emphasis on hazard and exposure assessment, abatement, training, reporting, and control identifying for exposure and outcome in preparation for developing DOE performance benchmarks. Existing resources and methodologies were assessed for their potential use as practical performance benchmarks. Strengths and limitations of current data resources were identified. Guidelines were outlined for developing new or improved performance factors, which then could become the basis for selecting performance benchmarks. Data bases for non-DOE comparison populations were identified so that DOE performance could be assessed relative to non-DOE occupational and industrial groups. Systems approaches were described which can be used to link hazards and exposure, event occurrence, and adverse outcome factors, as needed to generate valid, reliable, and predictive performance benchmarks. Data bases were identified which contain information relevant to one or more performance assessment categories . A list of 72 potential performance benchmarks was prepared to illustrate the kinds of information that can be produced through a benchmark development program. Current information resources which may be used to develop potential performance benchmarks are limited. There is need to develop an occupational safety and health information and data system in DOE, which is capable of incorporating demonstrated and documented performance benchmarks prior to, or concurrent with the development of hardware and software. A key to the success of this systems approach is rigorous development and demonstration of performance benchmark equivalents to users of such data before system hardware and software commitments are institutionalized.

Benchmarking gate-based quantum computers

Science.gov (United States)

Michielsen, Kristel; Nocon, Madita; Willsch, Dennis; Jin, Fengping; Lippert, Thomas; De Raedt, Hans

2017-11-01

With the advent of public access to small gate-based quantum processors, it becomes necessary to develop a benchmarking methodology such that independent researchers can validate the operation of these processors. We explore the usefulness of a number of simple quantum circuits as benchmarks for gate-based quantum computing devices and show that circuits performing identity operations are very simple, scalable and sensitive to gate errors and are therefore very well suited for this task. We illustrate the procedure by presenting benchmark results for the IBM Quantum Experience, a cloud-based platform for gate-based quantum computing.

A Heterogeneous Medium Analytical Benchmark

International Nuclear Information System (INIS)

Ganapol, B.D.

1999-01-01

A benchmark, called benchmark BLUE, has been developed for one-group neutral particle (neutron or photon) transport in a one-dimensional sub-critical heterogeneous plane parallel medium with surface illumination. General anisotropic scattering is accommodated through the Green's Function Method (GFM). Numerical Fourier transform inversion is used to generate the required Green's functions which are kernels to coupled integral equations that give the exiting angular fluxes. The interior scalar flux is then obtained through quadrature. A compound iterative procedure for quadrature order and slab surface source convergence provides highly accurate benchmark qualities (4- to 5- places of accuracy) results

Benchmarking i eksternt regnskab og revision

DEFF Research Database (Denmark)

Thinggaard, Frank; Kiertzner, Lars

2001-01-01

løbende i en benchmarking-proces. Dette kapitel vil bredt undersøge, hvor man med nogen ret kan få benchmarking-begrebet knyttet til eksternt regnskab og revision. Afsnit 7.1 beskæftiger sig med det eksterne årsregnskab, mens afsnit 7.2 tager fat i revisionsområdet. Det sidste afsnit i kapitlet opsummerer...... betragtningerne om benchmarking i forbindelse med begge områder....

A framework for benchmarking land models

Directory of Open Access Journals (Sweden)

Y. Q. Luo

2012-10-01

Full Text Available Land models, which have been developed by the modeling community in the past few decades to predict future states of ecosystems and climate, have to be critically evaluated for their performance skills of simulating ecosystem responses and feedback to climate change. Benchmarking is an emerging procedure to measure performance of models against a set of defined standards. This paper proposes a benchmarking framework for evaluation of land model performances and, meanwhile, highlights major challenges at this infant stage of benchmark analysis. The framework includes (1 targeted aspects of model performance to be evaluated, (2 a set of benchmarks as defined references to test model performance, (3 metrics to measure and compare performance skills among models so as to identify model strengths and deficiencies, and (4 model improvement. Land models are required to simulate exchange of water, energy, carbon and sometimes other trace gases between the atmosphere and land surface, and should be evaluated for their simulations of biophysical processes, biogeochemical cycles, and vegetation dynamics in response to climate change across broad temporal and spatial scales. Thus, one major challenge is to select and define a limited number of benchmarks to effectively evaluate land model performance. The second challenge is to develop metrics of measuring mismatches between models and benchmarks. The metrics may include (1 a priori thresholds of acceptable model performance and (2 a scoring system to combine data–model mismatches for various processes at different temporal and spatial scales. The benchmark analyses should identify clues of weak model performance to guide future development, thus enabling improved predictions of future states of ecosystems and climate. The near-future research effort should be on development of a set of widely acceptable benchmarks that can be used to objectively, effectively, and reliably evaluate fundamental properties

EPRI depletion benchmark calculations using PARAGON

International Nuclear Information System (INIS)

Kucukboyaci, Vefa N.

2015-01-01

Highlights: • PARAGON depletion calculations are benchmarked against the EPRI reactivity decrement experiments. • Benchmarks cover a wide range of enrichments, burnups, cooling times, and burnable absorbers, and different depletion and storage conditions. • Results from PARAGON-SCALE scheme are more conservative relative to the benchmark data. • ENDF/B-VII based data reduces the excess conservatism and brings the predictions closer to benchmark reactivity decrement values. - Abstract: In order to conservatively apply burnup credit in spent fuel pool criticality analyses, code validation for both fresh and used fuel is required. Fresh fuel validation is typically done by modeling experiments from the “International Handbook.” A depletion validation can determine a bias and bias uncertainty for the worth of the isotopes not found in the fresh fuel critical experiments. Westinghouse’s burnup credit methodology uses PARAGON™ (Westinghouse 2-D lattice physics code) and its 70-group cross-section library, which have been benchmarked, qualified, and licensed both as a standalone transport code and as a nuclear data source for core design simulations. A bias and bias uncertainty for the worth of depletion isotopes, however, are not available for PARAGON. Instead, the 5% decrement approach for depletion uncertainty is used, as set forth in the Kopp memo. Recently, EPRI developed a set of benchmarks based on a large set of power distribution measurements to ascertain reactivity biases. The depletion reactivity has been used to create 11 benchmark cases for 10, 20, 30, 40, 50, and 60 GWd/MTU and 3 cooling times 100 h, 5 years, and 15 years. These benchmark cases are analyzed with PARAGON and the SCALE package and sensitivity studies are performed using different cross-section libraries based on ENDF/B-VI.3 and ENDF/B-VII data to assess that the 5% decrement approach is conservative for determining depletion uncertainty

Fast Structural Alignment of Biomolecules Using a Hash Table, N-Grams and String Descriptors

Directory of Open Access Journals (Sweden)

Robert Preissner

2009-04-01

Full Text Available This work presents a generalized approach for the fast structural alignment of thousands of macromolecular structures. The method uses string representations of a macromolecular structure and a hash table that stores n-grams of a certain size for searching. To this end, macromolecular structure-to-string translators were implemented for protein and RNA structures. A query against the index is performed in two hierarchical steps to unite speed and precision. In the first step the query structure is translated into n-grams, and all target structures containing these n-grams are retrieved from the hash table. In the second step all corresponding n-grams of the query and each target structure are subsequently aligned, and after each alignment a score is calculated based on the matching n-grams of query and target. The extendable framework enables the user to query and structurally align thousands of protein and RNA structures on a commodity machine and is available as open source from http://lajolla.sf.net.

ASH structure alignment package: Sensitivity and selectivity in domain classification

Directory of Open Access Journals (Sweden)

Toh Hiroyuki

2007-04-01

Full Text Available Abstract Background Structure alignment methods offer the possibility of measuring distant evolutionary relationships between proteins that are not visible by sequence-based analysis. However, the question of how structural differences and similarities ought to be quantified in this regard remains open. In this study we construct a training set of sequence-unique CATH and SCOP domains, from which we develop a scoring function that can reliably identify domains with the same CATH topology and SCOP fold classification. The score is implemented in the ASH structure alignment package, for which the source code and a web service are freely available from the PDBj website http://www.pdbj.org/ASH/. Results The new ASH score shows increased selectivity and sensitivity compared with values reported for several popular programs using the same test set of 4,298,905 structure pairs, yielding an area of .96 under the receiver operating characteristic (ROC curve. In addition, weak sequence homologies between similar domains are revealed that could not be detected by BLAST sequence alignment. Also, a subset of domain pairs is identified that exhibit high similarity, even though their CATH and SCOP classification differs. Finally, we show that the ranking of alignment programs based solely on geometric measures depends on the choice of the quality measure. Conclusion ASH shows high selectivity and sensitivity with regard to domain classification, an important step in defining distantly related protein sequence families. Moreover, the CPU cost per alignment is competitive with the fastest programs, making ASH a practical option for large-scale structure classification studies.

Ad hoc committee on reactor physics benchmarks

International Nuclear Information System (INIS)

Diamond, D.J.; Mosteller, R.D.; Gehin, J.C.

1996-01-01

In the spring of 1994, an ad hoc committee on reactor physics benchmarks was formed under the leadership of two American Nuclear Society (ANS) organizations. The ANS-19 Standards Subcommittee of the Reactor Physics Division and the Computational Benchmark Problem Committee of the Mathematics and Computation Division had both seen a need for additional benchmarks to help validate computer codes used for light water reactor (LWR) neutronics calculations. Although individual organizations had employed various means to validate the reactor physics methods that they used for fuel management, operations, and safety, additional work in code development and refinement is under way, and to increase accuracy, there is a need for a corresponding increase in validation. Both organizations thought that there was a need to promulgate benchmarks based on measured data to supplement the LWR computational benchmarks that have been published in the past. By having an organized benchmark activity, the participants also gain by being able to discuss their problems and achievements with others traveling the same route

Computational Chemistry Comparison and Benchmark Database

Science.gov (United States)

SRD 101 NIST Computational Chemistry Comparison and Benchmark Database (Web, free access)   The NIST Computational Chemistry Comparison and Benchmark Database is a collection of experimental and ab initio thermochemical properties for a selected set of molecules. The goals are to provide a benchmark set of molecules for the evaluation of ab initio computational methods and allow the comparison between different ab initio computational methods for the prediction of thermochemical properties.

MTCB: A Multi-Tenant Customizable database Benchmark

NARCIS (Netherlands)

van der Zijden, WIm; Hiemstra, Djoerd; van Keulen, Maurice

2017-01-01

We argue that there is a need for Multi-Tenant Customizable OLTP systems. Such systems need a Multi-Tenant Customizable Database (MTC-DB) as a backing. To stimulate the development of such databases, we propose the benchmark MTCB. Benchmarks for OLTP exist and multi-tenant benchmarks exist, but no

Internal Benchmarking for Institutional Effectiveness

Science.gov (United States)

Ronco, Sharron L.

2012-01-01

Internal benchmarking is an established practice in business and industry for identifying best in-house practices and disseminating the knowledge about those practices to other groups in the organization. Internal benchmarking can be done with structures, processes, outcomes, or even individuals. In colleges or universities with multicampuses or a…

Benchmarking the Netherlands. Benchmarking for growth

International Nuclear Information System (INIS)

2003-01-01

This is the fourth edition of the Ministry of Economic Affairs' publication 'Benchmarking the Netherlands', which aims to assess the competitiveness of the Dutch economy. The methodology and objective of the benchmarking remain the same. The basic conditions for economic activity (institutions, regulation, etc.) in a number of benchmark countries are compared in order to learn from the solutions found by other countries for common economic problems. This publication is devoted entirely to the potential output of the Dutch economy. In other words, its ability to achieve sustainable growth and create work over a longer period without capacity becoming an obstacle. This is important because economic growth is needed to increase prosperity in the broad sense and meeting social needs. Prosperity in both a material (per capita GDP) and immaterial (living environment, environment, health, etc) sense, in other words. The economy's potential output is determined by two structural factors: the growth of potential employment and the structural increase in labour productivity. Analysis by the Netherlands Bureau for Economic Policy Analysis (CPB) shows that in recent years the increase in the capacity for economic growth has been realised mainly by increasing the supply of labour and reducing the equilibrium unemployment rate. In view of the ageing of the population in the coming years and decades the supply of labour is unlikely to continue growing at the pace we have become accustomed to in recent years. According to a number of recent studies, to achieve a respectable rate of sustainable economic growth the aim will therefore have to be to increase labour productivity. To realise this we have to focus on for six pillars of economic policy: (1) human capital, (2) functioning of markets, (3) entrepreneurship, (4) spatial planning, (5) innovation, and (6) sustainability. These six pillars determine the course for economic policy aiming at higher productivity growth. Throughout

Benchmarking the Netherlands. Benchmarking for growth

Energy Technology Data Exchange (ETDEWEB)

NONE

2003-01-01

This is the fourth edition of the Ministry of Economic Affairs' publication 'Benchmarking the Netherlands', which aims to assess the competitiveness of the Dutch economy. The methodology and objective of the benchmarking remain the same. The basic conditions for economic activity (institutions, regulation, etc.) in a number of benchmark countries are compared in order to learn from the solutions found by other countries for common economic problems. This publication is devoted entirely to the potential output of the Dutch economy. In other words, its ability to achieve sustainable growth and create work over a longer period without capacity becoming an obstacle. This is important because economic growth is needed to increase prosperity in the broad sense and meeting social needs. Prosperity in both a material (per capita GDP) and immaterial (living environment, environment, health, etc) sense, in other words. The economy's potential output is determined by two structural factors: the growth of potential employment and the structural increase in labour productivity. Analysis by the Netherlands Bureau for Economic Policy Analysis (CPB) shows that in recent years the increase in the capacity for economic growth has been realised mainly by increasing the supply of labour and reducing the equilibrium unemployment rate. In view of the ageing of the population in the coming years and decades the supply of labour is unlikely to continue growing at the pace we have become accustomed to in recent years. According to a number of recent studies, to achieve a respectable rate of sustainable economic growth the aim will therefore have to be to increase labour productivity. To realise this we have to focus on for six pillars of economic policy: (1) human capital, (2) functioning of markets, (3) entrepreneurship, (4) spatial planning, (5) innovation, and (6) sustainability. These six pillars determine the course for economic policy aiming at higher productivity

Protein-protein docking using region-based 3D Zernike descriptors.

Science.gov (United States)

Venkatraman, Vishwesh; Yang, Yifeng D; Sael, Lee; Kihara, Daisuke

2009-12-09

Protein-protein interactions are a pivotal component of many biological processes and mediate a variety of functions. Knowing the tertiary structure of a protein complex is therefore essential for understanding the interaction mechanism. However, experimental techniques to solve the structure of the complex are often found to be difficult. To this end, computational protein-protein docking approaches can provide a useful alternative to address this issue. Prediction of docking conformations relies on methods that effectively capture shape features of the participating proteins while giving due consideration to conformational changes that may occur. We present a novel protein docking algorithm based on the use of 3D Zernike descriptors as regional features of molecular shape. The key motivation of using these descriptors is their invariance to transformation, in addition to a compact representation of local surface shape characteristics. Docking decoys are generated using geometric hashing, which are then ranked by a scoring function that incorporates a buried surface area and a novel geometric complementarity term based on normals associated with the 3D Zernike shape description. Our docking algorithm was tested on both bound and unbound cases in the ZDOCK benchmark 2.0 dataset. In 74% of the bound docking predictions, our method was able to find a near-native solution (interface C-alphaRMSD 3D Zernike descriptors are adept in capturing shape complementarity at the protein-protein interface and useful for protein docking prediction. Rigorous benchmark studies show that our docking approach has a superior performance compared to existing methods.

Functional classification of protein structures by local structure matching in graph representation.

Science.gov (United States)

Mills, Caitlyn L; Garg, Rohan; Lee, Joslynn S; Tian, Liang; Suciu, Alexandru; Cooperman, Gene; Beuning, Penny J; Ondrechen, Mary Jo

2018-03-31

As a result of high-throughput protein structure initiatives, over 14,400 protein structures have been solved by structural genomics (SG) centers and participating research groups. While the totality of SG data represents a tremendous contribution to genomics and structural biology, reliable functional information for these proteins is generally lacking. Better functional predictions for SG proteins will add substantial value to the structural information already obtained. Our method described herein, Graph Representation of Active Sites for Prediction of Function (GRASP-Func), predicts quickly and accurately the biochemical function of proteins by representing residues at the predicted local active site as graphs rather than in Cartesian coordinates. We compare the GRASP-Func method to our previously reported method, structurally aligned local sites of activity (SALSA), using the ribulose phosphate binding barrel (RPBB), 6-hairpin glycosidase (6-HG), and Concanavalin A-like Lectins/Glucanase (CAL/G) superfamilies as test cases. In each of the superfamilies, SALSA and the much faster method GRASP-Func yield similar correct classification of previously characterized proteins, providing a validated benchmark for the new method. In addition, we analyzed SG proteins using our SALSA and GRASP-Func methods to predict function. Forty-one SG proteins in the RPBB superfamily, nine SG proteins in the 6-HG superfamily, and one SG protein in the CAL/G superfamily were successfully classified into one of the functional families in their respective superfamily by both methods. This improved, faster, validated computational method can yield more reliable predictions of function that can be used for a wide variety of applications by the community. © 2018 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

Benchmark simulation models, quo vadis?

DEFF Research Database (Denmark)

Jeppsson, U.; Alex, J; Batstone, D. J.

2013-01-01

As the work of the IWA Task Group on Benchmarking of Control Strategies for wastewater treatment plants (WWTPs) is coming to an end, it is essential to disseminate the knowledge gained. For this reason, all authors of the IWA Scientific and Technical Report on benchmarking have come together to p...

Benchmark for Strategic Performance Improvement.

Science.gov (United States)

Gohlke, Annette

1997-01-01

Explains benchmarking, a total quality management tool used to measure and compare the work processes in a library with those in other libraries to increase library performance. Topics include the main groups of upper management, clients, and staff; critical success factors for each group; and benefits of benchmarking. (Author/LRW)

Revaluering benchmarking - A topical theme for the construction industry

DEFF Research Database (Denmark)

Rasmussen, Grane Mikael Gregaard

2011-01-01

and questioning the concept objectively. This paper addresses the underlying nature of benchmarking, and accounts for the importance of focusing attention on the sociological impacts benchmarking has in organizations. To understand these sociological impacts, benchmarking research needs to transcend...... the perception of benchmarking systems as secondary and derivative and instead studying benchmarking as constitutive of social relations and as irredeemably social phenomena. I have attempted to do so in this paper by treating benchmarking using a calculative practice perspective, and describing how...

Establishing benchmarks and metrics for utilization management.

Science.gov (United States)

Melanson, Stacy E F

2014-01-01

The changing environment of healthcare reimbursement is rapidly leading to a renewed appreciation of the importance of utilization management in the clinical laboratory. The process of benchmarking of laboratory operations is well established for comparing organizational performance to other hospitals (peers) and for trending data over time through internal benchmarks. However, there are relatively few resources available to assist organizations in benchmarking for laboratory utilization management. This article will review the topic of laboratory benchmarking with a focus on the available literature and services to assist in managing physician requests for laboratory testing. © 2013.

HKC: An Algorithm to Predict Protein Complexes in Protein-Protein Interaction Networks

Directory of Open Access Journals (Sweden)

Xiaomin Wang

2011-01-01

Full Text Available With the availability of more and more genome-scale protein-protein interaction (PPI networks, research interests gradually shift to Systematic Analysis on these large data sets. A key topic is to predict protein complexes in PPI networks by identifying clusters that are densely connected within themselves but sparsely connected with the rest of the network. In this paper, we present a new topology-based algorithm, HKC, to detect protein complexes in genome-scale PPI networks. HKC mainly uses the concepts of highest k-core and cohesion to predict protein complexes by identifying overlapping clusters. The experiments on two data sets and two benchmarks show that our algorithm has relatively high F-measure and exhibits better performance compared with some other methods.

How Benchmarking and Higher Education Came Together

Science.gov (United States)

Levy, Gary D.; Ronco, Sharron L.

2012-01-01

This chapter introduces the concept of benchmarking and how higher education institutions began to use benchmarking for a variety of purposes. Here, benchmarking is defined as a strategic and structured approach whereby an organization compares aspects of its processes and/or outcomes to those of another organization or set of organizations to…

A Benchmark for Evaluating Moving Object Indexes

DEFF Research Database (Denmark)

Chen, Su; Jensen, Christian Søndergaard; Lin, Dan

2008-01-01

that targets techniques for the indexing of the current and near-future positions of moving objects. This benchmark enables the comparison of existing and future indexing techniques. It covers important aspects of such indexes that have not previously been covered by any benchmark. Notable aspects covered......Progress in science and engineering relies on the ability to measure, reliably and in detail, pertinent properties of artifacts under design. Progress in the area of database-index design thus relies on empirical studies based on prototype implementations of indexes. This paper proposes a benchmark...... include update efficiency, query efficiency, concurrency control, and storage requirements. Next, the paper applies the benchmark to half a dozen notable moving-object indexes, thus demonstrating the viability of the benchmark and offering new insight into the performance properties of the indexes....

Benchmarking: A Process for Improvement.

Science.gov (United States)

Peischl, Thomas M.

One problem with the outcome-based measures used in higher education is that they measure quantity but not quality. Benchmarking, or the use of some external standard of quality to measure tasks, processes, and outputs, is partially solving that difficulty. Benchmarking allows for the establishment of a systematic process to indicate if outputs…

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G.Gomez

2010-01-01

Most of the work in muon alignment since December 2009 has focused on the geometry reconstruction from the optical systems and improvements in the internal alignment of the DT chambers. The barrel optical alignment system has progressively evolved from reconstruction of single active planes to super-planes (December 09) to a new, full barrel reconstruction. Initial validation studies comparing this full barrel alignment at 0T with photogrammetry provide promising results. In addition, the method has been applied to CRAFT09 data, and the resulting alignment at 3.8T yields residuals from tracks (extrapolated from the tracker) which look smooth, suggesting a good internal barrel alignment with a small overall offset with respect to the tracker. This is a significant improvement, which should allow the optical system to provide a start-up alignment for 2010. The end-cap optical alignment has made considerable progress in the analysis of transfer line data. The next set of alignment constants for CSCs will there...

Identification of proteins similar to AvrE type III effector proteins from ...

African Journals Online (AJOL)

Type III effector proteins are injected into host cells through type III secretion systems. Some effectors are similar to host proteins to promote pathogenicity, while others lead to the activation of disease resistance. We used partial least squares alignment-free bioinformatics methods to identify proteins similar to AvrE proteins ...

Hospital benchmarking: are U.S. eye hospitals ready?

Science.gov (United States)

de Korne, Dirk F; van Wijngaarden, Jeroen D H; Sol, Kees J C A; Betz, Robert; Thomas, Richard C; Schein, Oliver D; Klazinga, Niek S

2012-01-01

Benchmarking is increasingly considered a useful management instrument to improve quality in health care, but little is known about its applicability in hospital settings. The aims of this study were to assess the applicability of a benchmarking project in U.S. eye hospitals and compare the results with an international initiative. We evaluated multiple cases by applying an evaluation frame abstracted from the literature to five U.S. eye hospitals that used a set of 10 indicators for efficiency benchmarking. Qualitative analysis entailed 46 semistructured face-to-face interviews with stakeholders, document analyses, and questionnaires. The case studies only partially met the conditions of the evaluation frame. Although learning and quality improvement were stated as overall purposes, the benchmarking initiative was at first focused on efficiency only. No ophthalmic outcomes were included, and clinicians were skeptical about their reporting relevance and disclosure. However, in contrast with earlier findings in international eye hospitals, all U.S. hospitals worked with internal indicators that were integrated in their performance management systems and supported benchmarking. Benchmarking can support performance management in individual hospitals. Having a certain number of comparable institutes provide similar services in a noncompetitive milieu seems to lay fertile ground for benchmarking. International benchmarking is useful only when these conditions are not met nationally. Although the literature focuses on static conditions for effective benchmarking, our case studies show that it is a highly iterative and learning process. The journey of benchmarking seems to be more important than the destination. Improving patient value (health outcomes per unit of cost) requires, however, an integrative perspective where clinicians and administrators closely cooperate on both quality and efficiency issues. If these worlds do not share such a relationship, the added

Radiation Detection Computational Benchmark Scenarios

Energy Technology Data Exchange (ETDEWEB)

Shaver, Mark W.; Casella, Andrew M.; Wittman, Richard S.; McDonald, Ben S.

2013-09-24

Modeling forms an important component of radiation detection development, allowing for testing of new detector designs, evaluation of existing equipment against a wide variety of potential threat sources, and assessing operation performance of radiation detection systems. This can, however, result in large and complex scenarios which are time consuming to model. A variety of approaches to radiation transport modeling exist with complementary strengths and weaknesses for different problems. This variety of approaches, and the development of promising new tools (such as ORNL’s ADVANTG) which combine benefits of multiple approaches, illustrates the need for a means of evaluating or comparing different techniques for radiation detection problems. This report presents a set of 9 benchmark problems for comparing different types of radiation transport calculations, identifying appropriate tools for classes of problems, and testing and guiding the development of new methods. The benchmarks were drawn primarily from existing or previous calculations with a preference for scenarios which include experimental data, or otherwise have results with a high level of confidence, are non-sensitive, and represent problem sets of interest to NA-22. From a technical perspective, the benchmarks were chosen to span a range of difficulty and to include gamma transport, neutron transport, or both and represent different important physical processes and a range of sensitivity to angular or energy fidelity. Following benchmark identification, existing information about geometry, measurements, and previous calculations were assembled. Monte Carlo results (MCNP decks) were reviewed or created and re-run in order to attain accurate computational times and to verify agreement with experimental data, when present. Benchmark information was then conveyed to ORNL in order to guide testing and development of hybrid calculations. The results of those ADVANTG calculations were then sent to PNNL for

WWER-1000 Burnup Credit Benchmark (CB5)

International Nuclear Information System (INIS)

Manolova, M.A.

2002-01-01

In the paper the specification of WWER-1000 Burnup Credit Benchmark first phase (depletion calculations), given. The second phase - criticality calculations for the WWER-1000 fuel pin cell, will be given after the evaluation of the results, obtained at the first phase. The proposed benchmark is a continuation of the WWER benchmark activities in this field (Author)

The role of benchmarking for yardstick competition

International Nuclear Information System (INIS)

Burns, Phil; Jenkins, Cloda; Riechmann, Christoph

2005-01-01

With the increasing interest in yardstick regulation, there is a need to understand the most appropriate method for realigning tariffs at the outset. Benchmarking is the tool used for such realignment and is therefore a necessary first-step in the implementation of yardstick competition. A number of concerns have been raised about the application of benchmarking, making some practitioners reluctant to move towards yardstick based regimes. We assess five of the key concerns often discussed and find that, in general, these are not as great as perceived. The assessment is based on economic principles and experiences with applying benchmarking to regulated sectors, e.g. in the electricity and water industries in the UK, The Netherlands, Austria and Germany in recent years. The aim is to demonstrate that clarity on the role of benchmarking reduces the concern about its application in different regulatory regimes. We find that benchmarking can be used in regulatory settlements, although the range of possible benchmarking approaches that are appropriate will be small for any individual regulatory question. Benchmarking is feasible as total cost measures and environmental factors are better defined in practice than is commonly appreciated and collusion is unlikely to occur in environments with more than 2 or 3 firms (where shareholders have a role in monitoring and rewarding performance). Furthermore, any concern about companies under-recovering costs is a matter to be determined through the regulatory settlement and does not affect the case for using benchmarking as part of that settlement. (author)

MACSIMS : multiple alignment of complete sequences information management system

Directory of Open Access Journals (Sweden)

Plewniak Frédéric

2006-06-01

Full Text Available Abstract Background In the post-genomic era, systems-level studies are being performed that seek to explain complex biological systems by integrating diverse resources from fields such as genomics, proteomics or transcriptomics. New information management systems are now needed for the collection, validation and analysis of the vast amount of heterogeneous data available. Multiple alignments of complete sequences provide an ideal environment for the integration of this information in the context of the protein family. Results MACSIMS is a multiple alignment-based information management program that combines the advantages of both knowledge-based and ab initio sequence analysis methods. Structural and functional information is retrieved automatically from the public databases. In the multiple alignment, homologous regions are identified and the retrieved data is evaluated and propagated from known to unknown sequences with these reliable regions. In a large-scale evaluation, the specificity of the propagated sequence features is estimated to be >99%, i.e. very few false positive predictions are made. MACSIMS is then used to characterise mutations in a test set of 100 proteins that are known to be involved in human genetic diseases. The number of sequence features associated with these proteins was increased by 60%, compared to the features available in the public databases. An XML format output file allows automatic parsing of the MACSIM results, while a graphical display using the JalView program allows manual analysis. Conclusion MACSIMS is a new information management system that incorporates detailed analyses of protein families at the structural, functional and evolutionary levels. MACSIMS thus provides a unique environment that facilitates knowledge extraction and the presentation of the most pertinent information to the biologist. A web server and the source code are available at http://bips.u-strasbg.fr/MACSIMS/.

InterMap3D: predicting and visualizing co-evolving protein residues

DEFF Research Database (Denmark)

Oliveira, Rodrigo Gouveia; Roque, francisco jose sousa simôes almeida; Wernersson, Rasmus

2009-01-01

InterMap3D predicts co-evolving protein residues and plots them on the 3D protein structure. Starting with a single protein sequence, InterMap3D automatically finds a set of homologous sequences, generates an alignment and fetches the most similar 3D structure from the Protein Data Bank (PDB......). It can also accept a user-generated alignment. Based on the alignment, co-evolving residues are then predicted using three different methods: Row and Column Weighing of Mutual Information, Mutual Information/Entropy and Dependency. Finally, InterMap3D generates high-quality images of the protein...

SP2Bench: A SPARQL Performance Benchmark

Science.gov (United States)

Schmidt, Michael; Hornung, Thomas; Meier, Michael; Pinkel, Christoph; Lausen, Georg

A meaningful analysis and comparison of both existing storage schemes for RDF data and evaluation approaches for SPARQL queries necessitates a comprehensive and universal benchmark platform. We present SP2Bench, a publicly available, language-specific performance benchmark for the SPARQL query language. SP2Bench is settled in the DBLP scenario and comprises a data generator for creating arbitrarily large DBLP-like documents and a set of carefully designed benchmark queries. The generated documents mirror vital key characteristics and social-world distributions encountered in the original DBLP data set, while the queries implement meaningful requests on top of this data, covering a variety of SPARQL operator constellations and RDF access patterns. In this chapter, we discuss requirements and desiderata for SPARQL benchmarks and present the SP2Bench framework, including its data generator, benchmark queries and performance metrics.

RB reactor benchmark cores

International Nuclear Information System (INIS)

Pesic, M.

1998-01-01

A selected set of the RB reactor benchmark cores is presented in this paper. The first results of validation of the well-known Monte Carlo MCNP TM code and adjoining neutron cross section libraries are given. They confirm the idea for the proposal of the new U-D 2 O criticality benchmark system and support the intention to include this system in the next edition of the recent OECD/NEA Project: International Handbook of Evaluated Criticality Safety Experiment, in near future. (author)

Benchmarking specialty hospitals, a scoping review on theory and practice.

Science.gov (United States)

Wind, A; van Harten, W H

2017-04-04

Although benchmarking may improve hospital processes, research on this subject is limited. The aim of this study was to provide an overview of publications on benchmarking in specialty hospitals and a description of study characteristics. We searched PubMed and EMBASE for articles published in English in the last 10 years. Eligible articles described a project stating benchmarking as its objective and involving a specialty hospital or specific patient category; or those dealing with the methodology or evaluation of benchmarking. Of 1,817 articles identified in total, 24 were included in the study. Articles were categorized into: pathway benchmarking, institutional benchmarking, articles on benchmark methodology or -evaluation and benchmarking using a patient registry. There was a large degree of variability:(1) study designs were mostly descriptive and retrospective; (2) not all studies generated and showed data in sufficient detail; and (3) there was variety in whether a benchmarking model was just described or if quality improvement as a consequence of the benchmark was reported upon. Most of the studies that described a benchmark model described the use of benchmarking partners from the same industry category, sometimes from all over the world. Benchmarking seems to be more developed in eye hospitals, emergency departments and oncology specialty hospitals. Some studies showed promising improvement effects. However, the majority of the articles lacked a structured design, and did not report on benchmark outcomes. In order to evaluate the effectiveness of benchmarking to improve quality in specialty hospitals, robust and structured designs are needed including a follow up to check whether the benchmark study has led to improvements.

Full sphere hydrodynamic and dynamo benchmarks

KAUST Repository

Marti, P.

2014-01-26

Convection in planetary cores can generate fluid flow and magnetic fields, and a number of sophisticated codes exist to simulate the dynamic behaviour of such systems. We report on the first community activity to compare numerical results of computer codes designed to calculate fluid flow within a whole sphere. The flows are incompressible and rapidly rotating and the forcing of the flow is either due to thermal convection or due to moving boundaries. All problems defined have solutions that alloweasy comparison, since they are either steady, slowly drifting or perfectly periodic. The first two benchmarks are defined based on uniform internal heating within the sphere under the Boussinesq approximation with boundary conditions that are uniform in temperature and stress-free for the flow. Benchmark 1 is purely hydrodynamic, and has a drifting solution. Benchmark 2 is a magnetohydrodynamic benchmark that can generate oscillatory, purely periodic, flows and magnetic fields. In contrast, Benchmark 3 is a hydrodynamic rotating bubble benchmark using no slip boundary conditions that has a stationary solution. Results from a variety of types of code are reported, including codes that are fully spectral (based on spherical harmonic expansions in angular coordinates and polynomial expansions in radius), mixed spectral and finite difference, finite volume, finite element and also a mixed Fourier-finite element code. There is good agreement between codes. It is found that in Benchmarks 1 and 2, the approximation of a whole sphere problem by a domain that is a spherical shell (a sphere possessing an inner core) does not represent an adequate approximation to the system, since the results differ from whole sphere results. © The Authors 2014. Published by Oxford University Press on behalf of The Royal Astronomical Society.

Development of a California commercial building benchmarking database

International Nuclear Information System (INIS)

Kinney, Satkartar; Piette, Mary Ann

2002-01-01

Building energy benchmarking is a useful starting point for commercial building owners and operators to target energy savings opportunities. There are a number of tools and methods for benchmarking energy use. Benchmarking based on regional data can provides more relevant information for California buildings than national tools such as Energy Star. This paper discusses issues related to benchmarking commercial building energy use and the development of Cal-Arch, a building energy benchmarking database for California. Currently Cal-Arch uses existing survey data from California's Commercial End Use Survey (CEUS), a largely underutilized wealth of information collected by California's major utilities. Doe's Commercial Building Energy Consumption Survey (CBECS) is used by a similar tool, Arch, and by a number of other benchmarking tools. Future versions of Arch/Cal-Arch will utilize additional data sources including modeled data and individual buildings to expand the database

From concepts to clinical reality: an essay on the benchmarking of biomedical terminologies.

Science.gov (United States)

Smith, Barry

2006-06-01

It is only by fixing on agreed meanings of terms in biomedical terminologies that we will be in a position to achieve that accumulation and integration of knowledge that is indispensable to progress at the frontiers of biomedicine. Standardly, the goal of fixing meanings is seen as being realized through the alignment of terms on what are called 'concepts.' Part I addresses three versions of the concept-based approach--by Cimino, by Wüster, and by Campbell and associates--and surveys some of the problems to which they give rise, all of which have to do with a failure to anchor the terms in terminologies to corresponding referents in reality. Part II outlines a new, realist solution to this anchorage problem, which sees terminology construction as being motivated by the goal of alignment not on concepts but on the universals (kinds, types) in reality and thereby also on the corresponding instances (individuals, tokens). We outline the realist approach and show how on its basis we can provide a benchmark of correctness for terminologies which will at the same time allow a new type of integration of terminologies and electronic health records. We conclude by outlining ways in which the framework thus defined might be exploited for purposes of diagnostic decision-support.

How benchmarking can improve patient nutrition.

Science.gov (United States)

Ellis, Jane

Benchmarking is a tool that originated in business to enable organisations to compare their services with industry-wide best practice. Early last year the Department of Health published The Essence of Care, a benchmarking toolkit adapted for use in health care. It focuses on eight elements of care that are crucial to patients' experiences. Nurses and other health care professionals at a London NHS trust have begun a trust-wide benchmarking project. The aim is to improve patients' experiences of health care by sharing and comparing information, and by identifying examples of good practice and areas for improvement. The project began with two of the eight elements of The Essence of Care, with the intention of covering the rest later. This article describes the benchmarking process for nutrition and some of the consequent improvements in care.

XWeB: The XML Warehouse Benchmark

Science.gov (United States)

Mahboubi, Hadj; Darmont, Jérôme

With the emergence of XML as a standard for representing business data, new decision support applications are being developed. These XML data warehouses aim at supporting On-Line Analytical Processing (OLAP) operations that manipulate irregular XML data. To ensure feasibility of these new tools, important performance issues must be addressed. Performance is customarily assessed with the help of benchmarks. However, decision support benchmarks do not currently support XML features. In this paper, we introduce the XML Warehouse Benchmark (XWeB), which aims at filling this gap. XWeB derives from the relational decision support benchmark TPC-H. It is mainly composed of a test data warehouse that is based on a unified reference model for XML warehouses and that features XML-specific structures, and its associate XQuery decision support workload. XWeB's usage is illustrated by experiments on several XML database management systems.

Sensing Characteristics of A Precision Aligner Using Moire Gratings for Precision Alignment System

Institute of Scientific and Technical Information of China (English)

ZHOU Lizhong; Hideo Furuhashi; Yoshiyuki Uchida

2001-01-01

Sensing characteristics of a precision aligner using moire gratings for precision alignment sysem has been investigated. A differential moire alignment system and a modified alignment system were used. The influence of the setting accuracy of the gap length and inclination of gratings on the alignment accuracy has been studied experimentally and theoretically. Setting accuracy of the gap length less than 2.5μm is required in modified moire alignment. There is no influence of the gap length on the alignment accuracy in the differential alignment system. The inclination affects alignment accuracies in both differential and modified moire alignment systems.

MUON DETECTORS: ALIGNMENT

CERN Multimedia

Z. Szillasi and G. Gomez.

2013-01-01

When CMS is opened up, major components of the Link and Barrel Alignment systems will be removed. This operation, besides allowing for maintenance of the detector underneath, is needed for making interventions that will reinforce the alignment measurements and make the operation of the alignment system more reliable. For that purpose and also for their general maintenance and recalibration, the alignment components will be transferred to the Alignment Lab situated in the ISR area. For the track-based alignment, attention is focused on the determination of systematic uncertainties, which have become dominant, since now there is a large statistics of muon tracks. This will allow for an improved Monte Carlo misalignment scenario and updated alignment position errors, crucial for high-momentum muon analysis such as Z′ searches.

Benchmarking Commercial Conformer Ensemble Generators.

Science.gov (United States)

Friedrich, Nils-Ole; de Bruyn Kops, Christina; Flachsenberg, Florian; Sommer, Kai; Rarey, Matthias; Kirchmair, Johannes

2017-11-27

We assess and compare the performance of eight commercial conformer ensemble generators (ConfGen, ConfGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE Conformation Import, and OMEGA) and one leading free algorithm, the distance geometry algorithm implemented in RDKit. The comparative study is based on a new version of the Platinum Diverse Dataset, a high-quality benchmarking dataset of 2859 protein-bound ligand conformations extracted from the PDB. Differences in the performance of commercial algorithms are much smaller than those observed for free algorithms in our previous study (J. Chem. Inf. 2017, 57, 529-539). For commercial algorithms, the median minimum root-mean-square deviations measured between protein-bound ligand conformations and ensembles of a maximum of 250 conformers are between 0.46 and 0.61 Å. Commercial conformer ensemble generators are characterized by their high robustness, with at least 99% of all input molecules successfully processed and few or even no substantial geometrical errors detectable in their output conformations. The RDKit distance geometry algorithm (with minimization enabled) appears to be a good free alternative since its performance is comparable to that of the midranked commercial algorithms. Based on a statistical analysis, we elaborate on which algorithms to use and how to parametrize them for best performance in different application scenarios.

Solvated protein-DNA docking using HADDOCK

Energy Technology Data Exchange (ETDEWEB)

Dijk, Marc van; Visscher, Koen M.; Kastritis, Panagiotis L.; Bonvin, Alexandre M. J. J., E-mail: a.m.j.j.bonvin@uu.nl [Utrecht University, Bijvoet Center for Biomolecular Research, Faculty of Science-Chemistry (Netherlands)

2013-05-15

Interfacial water molecules play an important role in many aspects of protein-DNA specificity and recognition. Yet they have been mostly neglected in the computational modeling of these complexes. We present here a solvated docking protocol that allows explicit inclusion of water molecules in the docking of protein-DNA complexes and demonstrate its feasibility on a benchmark of 30 high-resolution protein-DNA complexes containing crystallographically-determined water molecules at their interfaces. Our protocol is capable of reproducing the solvation pattern at the interface and recovers hydrogen-bonded water-mediated contacts in many of the benchmark cases. Solvated docking leads to an overall improvement in the quality of the generated protein-DNA models for cases with limited conformational change of the partners upon complex formation. The applicability of this approach is demonstrated on real cases by docking a representative set of 6 complexes using unbound protein coordinates, model-built DNA and knowledge-based restraints. As HADDOCK supports the inclusion of a variety of NMR restraints, solvated docking is also applicable for NMR-based structure calculations of protein-DNA complexes.

Accurate protein structure modeling using sparse NMR data and homologous structure information.

Science.gov (United States)

Thompson, James M; Sgourakis, Nikolaos G; Liu, Gaohua; Rossi, Paolo; Tang, Yuefeng; Mills, Jeffrey L; Szyperski, Thomas; Montelione, Gaetano T; Baker, David

2012-06-19

While information from homologous structures plays a central role in X-ray structure determination by molecular replacement, such information is rarely used in NMR structure determination because it can be incorrect, both locally and globally, when evolutionary relationships are inferred incorrectly or there has been considerable evolutionary structural divergence. Here we describe a method that allows robust modeling of protein structures of up to 225 residues by combining (1)H(N), (13)C, and (15)N backbone and (13)Cβ chemical shift data, distance restraints derived from homologous structures, and a physically realistic all-atom energy function. Accurate models are distinguished from inaccurate models generated using incorrect sequence alignments by requiring that (i) the all-atom energies of models generated using the restraints are lower than models generated in unrestrained calculations and (ii) the low-energy structures converge to within 2.0 Å backbone rmsd over 75% of the protein. Benchmark calculations on known structures and blind targets show that the method can accurately model protein structures, even with very remote homology information, to a backbone rmsd of 1.2-1.9 Å relative to the conventional determined NMR ensembles and of 0.9-1.6 Å relative to X-ray structures for well-defined regions of the protein structures. This approach facilitates the accurate modeling of protein structures using backbone chemical shift data without need for side-chain resonance assignments and extensive analysis of NOESY cross-peak assignments.

Triangular Alignment (TAME). A Tensor-based Approach for Higher-order Network Alignment

Energy Technology Data Exchange (ETDEWEB)

Mohammadi, Shahin [Purdue Univ., West Lafayette, IN (United States); Gleich, David F. [Purdue Univ., West Lafayette, IN (United States); Kolda, Tamara G. [Sandia National Laboratories (SNL-CA), Livermore, CA (United States); Grama, Ananth [Purdue Univ., West Lafayette, IN (United States)

2015-11-01

Network alignment is an important tool with extensive applications in comparative interactomics. Traditional approaches aim to simultaneously maximize the number of conserved edges and the underlying similarity of aligned entities. We propose a novel formulation of the network alignment problem that extends topological similarity to higher-order structures and provide a new objective function that maximizes the number of aligned substructures. This objective function corresponds to an integer programming problem, which is NP-hard. Consequently, we approximate this objective function as a surrogate function whose maximization results in a tensor eigenvalue problem. Based on this formulation, we present an algorithm called Triangular AlignMEnt (TAME), which attempts to maximize the number of aligned triangles across networks. We focus on alignment of triangles because of their enrichment in complex networks; however, our formulation and resulting algorithms can be applied to general motifs. Using a case study on the NAPABench dataset, we show that TAME is capable of producing alignments with up to 99% accuracy in terms of aligned nodes. We further evaluate our method by aligning yeast and human interactomes. Our results indicate that TAME outperforms the state-of-art alignment methods both in terms of biological and topological quality of the alignments.

IAEA sodium void reactivity benchmark calculations

International Nuclear Information System (INIS)

Hill, R.N.; Finck, P.J.

1992-01-01

In this paper, the IAEA-1 992 ''Benchmark Calculation of Sodium Void Reactivity Effect in Fast Reactor Core'' problem is evaluated. The proposed design is a large axially heterogeneous oxide-fueled fast reactor as described in Section 2; the core utilizes a sodium plenum above the core to enhance leakage effects. The calculation methods used in this benchmark evaluation are described in Section 3. In Section 4, the calculated core performance results for the benchmark reactor model are presented; and in Section 5, the influence of steel and interstitial sodium heterogeneity effects is estimated

Benchmark Imagery FY11 Technical Report

Energy Technology Data Exchange (ETDEWEB)

Roberts, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Pope, P. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2011-06-14

This report details the work performed in FY11 under project LL11-GS-PD06, “Benchmark Imagery for Assessing Geospatial Semantic Extraction Algorithms.” The original LCP for the Benchmark Imagery project called for creating a set of benchmark imagery for verifying and validating algorithms that extract semantic content from imagery. More specifically, the first year was slated to deliver real imagery that had been annotated, the second year to deliver real imagery that had composited features, and the final year was to deliver synthetic imagery modeled after the real imagery.

Review for session K - benchmarks

International Nuclear Information System (INIS)

McCracken, A.K.

1980-01-01

Eight of the papers to be considered in Session K are directly concerned, at least in part, with the Pool Critical Assembly (P.C.A.) benchmark at Oak Ridge. The remaining seven papers in this session, the subject of this review, are concerned with a variety of topics related to the general theme of Benchmarks and will be considered individually

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G. Gomez and J. Pivarski

2011-01-01

Alignment efforts in the first few months of 2011 have shifted away from providing alignment constants (now a well established procedure) and focussed on some critical remaining issues. The single most important task left was to understand the systematic differences observed between the track-based (TB) and hardware-based (HW) barrel alignments: a systematic difference in r-φ and in z, which grew as a function of z, and which amounted to ~4-5 mm differences going from one end of the barrel to the other. This difference is now understood to be caused by the tracker alignment. The systematic differences disappear when the track-based barrel alignment is performed using the new “twist-free” tracker alignment. This removes the largest remaining source of systematic uncertainty. Since the barrel alignment is based on hardware, it does not suffer from the tracker twist. However, untwisting the tracker causes endcap disks (which are aligned ...

MUON DETECTORS: ALIGNMENT

CERN Multimedia

Gervasio Gomez

The main progress of the muon alignment group since March has been in the refinement of both the track-based alignment for the DTs and the hardware-based alignment for the CSCs. For DT track-based alignment, there has been significant improvement in the internal alignment of the superlayers inside the DTs. In particular, the distance between superlayers is now corrected, eliminating the residual dependence on track impact angles, and good agreement is found between survey and track-based corrections. The new internal geometry has been approved to be included in the forthcoming reprocessing of CRAFT samples. The alignment of DTs with respect to the tracker using global tracks has also improved significantly, since the algorithms use the latest B-field mapping, better run selection criteria, optimized momentum cuts, and an alignment is now obtained for all six degrees of freedom (three spatial coordinates and three rotations) of the aligned DTs. This work is ongoing and at a stage where we are trying to unders...

Tourism Destination Benchmarking: Evaluation and Selection of the Benchmarking Partners

Directory of Open Access Journals (Sweden)

Luštický Martin

2012-03-01

Full Text Available Tourism development has an irreplaceable role in regional policy of almost all countries. This is due to its undeniable benefits for the local population with regards to the economic, social and environmental sphere. Tourist destinations compete for visitors at tourism market and subsequently get into a relatively sharp competitive struggle. The main goal of regional governments and destination management institutions is to succeed in this struggle by increasing the competitiveness of their destination. The quality of strategic planning and final strategies is a key factor of competitiveness. Even though the tourism sector is not the typical field where the benchmarking methods are widely used, such approaches could be successfully applied. The paper focuses on key phases of the benchmarking process which lies in the search for suitable referencing partners. The partners are consequently selected to meet general requirements to ensure the quality if strategies. Following from this, some specific characteristics are developed according to the SMART approach. The paper tests this procedure with an expert evaluation of eight selected regional tourism strategies of regions in the Czech Republic, Slovakia and Great Britain. In this way it validates the selected criteria in the frame of the international environment. Hence, it makes it possible to find strengths and weaknesses of selected strategies and at the same time facilitates the discovery of suitable benchmarking partners.

Statistical benchmarking in utility regulation: Role, standards and methods

International Nuclear Information System (INIS)

Newton Lowry, Mark; Getachew, Lullit

2009-01-01

Statistical benchmarking is being used with increasing frequency around the world in utility rate regulation. We discuss how and where benchmarking is in use for this purpose and the pros and cons of regulatory benchmarking. We then discuss alternative performance standards and benchmarking methods in regulatory applications. We use these to propose guidelines for the appropriate use of benchmarking in the rate setting process. The standards, which we term the competitive market and frontier paradigms, have a bearing on method selection. These along with regulatory experience suggest that benchmarking can either be used for prudence review in regulation or to establish rates or rate setting mechanisms directly

Development of a California commercial building benchmarking database

Energy Technology Data Exchange (ETDEWEB)

Kinney, Satkartar; Piette, Mary Ann

2002-05-17

Building energy benchmarking is a useful starting point for commercial building owners and operators to target energy savings opportunities. There are a number of tools and methods for benchmarking energy use. Benchmarking based on regional data can provides more relevant information for California buildings than national tools such as Energy Star. This paper discusses issues related to benchmarking commercial building energy use and the development of Cal-Arch, a building energy benchmarking database for California. Currently Cal-Arch uses existing survey data from California's Commercial End Use Survey (CEUS), a largely underutilized wealth of information collected by California's major utilities. Doe's Commercial Building Energy Consumption Survey (CBECS) is used by a similar tool, Arch, and by a number of other benchmarking tools. Future versions of Arch/Cal-Arch will utilize additional data sources including modeled data and individual buildings to expand the database.

RV-Typer: A Web Server for Typing of Rhinoviruses Using Alignment-Free Approach.

Directory of Open Access Journals (Sweden)

Pandurang S Kolekar

Full Text Available Rhinoviruses (RV are increasingly being reported to cause mild to severe infections of respiratory tract in humans. RV are antigenically the most diverse species of the genus Enterovirus and family Picornaviridae. There are three species of RV (RV-A, -B and -C, with 80, 32 and 55 serotypes/types, respectively. Antigenic variation is the main limiting factor for development of a cross-protective vaccine against RV.Serotyping of Rhinoviruses is carried out using cross-neutralization assays in cell culture. However, these assays become laborious and time-consuming for the large number of strains. Alternatively, serotyping of RV is carried out by alignment-based phylogeny of both protein and nucleotide sequences of VP1. However, serotyping of RV based on alignment-based phylogeny is a multi-step process, which needs to be repeated every time a new isolate is sequenced. In view of the growing need for serotyping of RV, an alignment-free method based on "return time distribution" (RTD of amino acid residues in VP1 protein has been developed and implemented in the form of a web server titled RV-Typer. RV-Typer accepts nucleotide or protein sequences as an input and computes return times of di-peptides (k = 2 to assign serotypes. The RV-Typer performs with 100% sensitivity and specificity. It is significantly faster than alignment-based methods. The web server is available at http://bioinfo.net.in/RV-Typer/home.html.

Alignment of Escherichia coli K12 DNA sequences to a genomic restriction map.

Science.gov (United States)

Rudd, K E; Miller, W; Ostell, J; Benson, D A

1990-01-25

We use the extensive published information describing the genome of Escherichia coli and new restriction map alignment software to align DNA sequence, genetic, and physical maps. Restriction map alignment software is used which considers restriction maps as strings analogous to DNA or protein sequences except that two values, enzyme name and DNA base address, are associated with each position on the string. The resulting alignments reveal a nearly linear relationship between the physical and genetic maps of the E. coli chromosome. Physical map comparisons with the 1976, 1980, and 1983 genetic maps demonstrate a better fit with the more recent maps. The results of these alignments are genomic kilobase coordinates, orientation and rank of the alignment that best fits the genetic data. A statistical measure based on extreme value distribution is applied to the alignments. Additional computer analyses allow us to estimate the accuracy of the published E. coli genomic restriction map, simulate rearrangements of the bacterial chromosome, and search for repetitive DNA. The procedures we used are general enough to be applicable to other genome mapping projects.

40 CFR 141.172 - Disinfection profiling and benchmarking.

Science.gov (United States)

2010-07-01

... benchmarking. 141.172 Section 141.172 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Disinfection-Systems Serving 10,000 or More People § 141.172 Disinfection profiling and benchmarking. (a... sanitary surveys conducted by the State. (c) Disinfection benchmarking. (1) Any system required to develop...

Raising Quality and Achievement. A College Guide to Benchmarking.

Science.gov (United States)

Owen, Jane

This booklet introduces the principles and practices of benchmarking as a way of raising quality and achievement at further education colleges in Britain. Section 1 defines the concept of benchmarking. Section 2 explains what benchmarking is not and the steps that should be taken before benchmarking is initiated. The following aspects and…

Prismatic Core Coupled Transient Benchmark

International Nuclear Information System (INIS)

Ortensi, J.; Pope, M.A.; Strydom, G.; Sen, R.S.; DeHart, M.D.; Gougar, H.D.; Ellis, C.; Baxter, A.; Seker, V.; Downar, T.J.; Vierow, K.; Ivanov, K.

2011-01-01

The Prismatic Modular Reactor (PMR) is one of the High Temperature Reactor (HTR) design concepts that have existed for some time. Several prismatic units have operated in the world (DRAGON, Fort St. Vrain, Peach Bottom) and one unit is still in operation (HTTR). The deterministic neutronics and thermal-fluids transient analysis tools and methods currently available for the design and analysis of PMRs have lagged behind the state of the art compared to LWR reactor technologies. This has motivated the development of more accurate and efficient tools for the design and safety evaluations of the PMR. In addition to the work invested in new methods, it is essential to develop appropriate benchmarks to verify and validate the new methods in computer codes. The purpose of this benchmark is to establish a well-defined problem, based on a common given set of data, to compare methods and tools in core simulation and thermal hydraulics analysis with a specific focus on transient events. The benchmark-working group is currently seeking OECD/NEA sponsorship. This benchmark is being pursued and is heavily based on the success of the PBMR-400 exercise.

Benchmarking and Performance Management

Directory of Open Access Journals (Sweden)

Adrian TANTAU

2010-12-01

Full Text Available The relevance of the chosen topic is explained by the meaning of the firm efficiency concept - the firm efficiency means the revealed performance (how well the firm performs in the actual market environment given the basic characteristics of the firms and their markets that are expected to drive their profitability (firm size, market power etc.. This complex and relative performance could be due to such things as product innovation, management quality, work organization, some other factors can be a cause even if they are not directly observed by the researcher. The critical need for the management individuals/group to continuously improve their firm/company’s efficiency and effectiveness, the need for the managers to know which are the success factors and the competitiveness determinants determine consequently, what performance measures are most critical in determining their firm’s overall success. Benchmarking, when done properly, can accurately identify both successful companies and the underlying reasons for their success. Innovation and benchmarking firm level performance are critical interdependent activities. Firm level variables, used to infer performance, are often interdependent due to operational reasons. Hence, the managers need to take the dependencies among these variables into account when forecasting and benchmarking performance. This paper studies firm level performance using financial ratio and other type of profitability measures. It uses econometric models to describe and then propose a method to forecast and benchmark performance.

Application of the docking program SOL for CSAR benchmark.

Science.gov (United States)

Sulimov, Alexey V; Kutov, Danil C; Oferkin, Igor V; Katkova, Ekaterina V; Sulimov, Vladimir B

2013-08-26

This paper is devoted to results obtained by the docking program SOL and the post-processing program DISCORE at the CSAR benchmark. SOL and DISCORE programs are described. SOL is the original docking program developed on the basis of the genetic algorithm, MMFF94 force field, rigid protein, precalculated energy grid including desolvation in the frame of simplified GB model, vdW, and electrostatic interactions and taking into account the ligand internal strain energy. An important SOL feature is the single- or multi-processor performance for up to hundreds of CPUs. DISCORE improves the binding energy scoring by the local energy optimization of the ligand docked pose and a simple linear regression on the base of available experimental data. The docking program SOL has demonstrated a good ability for correct ligand positioning in the active sites of the tested proteins in most cases of CSAR exercises. SOL and DISCORE have not demonstrated very exciting results on the protein-ligand binding free energy estimation. Nevertheless, for some target proteins, SOL and DISCORE were among the first in prediction of inhibition activity. Ways to improve SOL and DISCORE are discussed.

Benchmarking of refinery emissions performance : Executive summary

International Nuclear Information System (INIS)

2003-07-01

This study was undertaken to collect emissions performance data for Canadian and comparable American refineries. The objective was to examine parameters that affect refinery air emissions performance and develop methods or correlations to normalize emissions performance. Another objective was to correlate and compare the performance of Canadian refineries to comparable American refineries. For the purpose of this study, benchmarking involved the determination of levels of emission performance that are being achieved for generic groups of facilities. A total of 20 facilities were included in the benchmarking analysis, and 74 American refinery emission correlations were developed. The recommended benchmarks, and the application of those correlations for comparison between Canadian and American refinery performance, were discussed. The benchmarks were: sulfur oxides, nitrogen oxides, carbon monoxide, particulate, volatile organic compounds, ammonia and benzene. For each refinery in Canada, benchmark emissions were developed. Several factors can explain differences in Canadian and American refinery emission performance. 4 tabs., 7 figs

How to Advance TPC Benchmarks with Dependability Aspects

Science.gov (United States)

Almeida, Raquel; Poess, Meikel; Nambiar, Raghunath; Patil, Indira; Vieira, Marco

Transactional systems are the core of the information systems of most organizations. Although there is general acknowledgement that failures in these systems often entail significant impact both on the proceeds and reputation of companies, the benchmarks developed and managed by the Transaction Processing Performance Council (TPC) still maintain their focus on reporting bare performance. Each TPC benchmark has to pass a list of dependability-related tests (to verify ACID properties), but not all benchmarks require measuring their performances. While TPC-E measures the recovery time of some system failures, TPC-H and TPC-C only require functional correctness of such recovery. Consequently, systems used in TPC benchmarks are tuned mostly for performance. In this paper we argue that nowadays systems should be tuned for a more comprehensive suite of dependability tests, and that a dependability metric should be part of TPC benchmark publications. The paper discusses WHY and HOW this can be achieved. Two approaches are introduced and discussed: augmenting each TPC benchmark in a customized way, by extending each specification individually; and pursuing a more unified approach, defining a generic specification that could be adjoined to any TPC benchmark.

ZZ ECN-BUBEBO, ECN-Petten Burnup Benchmark Book, Inventories, Afterheat

International Nuclear Information System (INIS)

Kloosterman, Jan Leen

1999-01-01

Description of program or function: Contains experimental benchmarks which can be used for the validation of burnup code systems and accompanied data libraries. Although the benchmarks presented here are thoroughly described in literature, it is in many cases not straightforward to retrieve unambiguously the correct input data and corresponding results from the benchmark Descriptions. Furthermore, results which can easily be measured, are sometimes difficult to calculate because of conversions to be made. Therefore, emphasis has been put to clarify the input of the benchmarks and to present the benchmark results in such a way that they can easily be calculated and compared. For more thorough Descriptions of the benchmarks themselves, the literature referred to here should be consulted. This benchmark book is divided in 11 chapters/files containing the following in text and tabular form: chapter 1: Introduction; chapter 2: Burnup Credit Criticality Benchmark Phase 1-B; chapter 3: Yankee-Rowe Core V Fuel Inventory Study; chapter 4: H.B. Robinson Unit 2 Fuel Inventory Study; chapter 5: Turkey Point Unit 3 Fuel Inventory Study; chapter 6: Turkey Point Unit 3 Afterheat Power Study; chapter 7: Dickens Benchmark on Fission Product Energy Release of U-235; chapter 8: Dickens Benchmark on Fission Product Energy Release of Pu-239; chapter 9: Yarnell Benchmark on Decay Heat Measurements of U-233; chapter 10: Yarnell Benchmark on Decay Heat Measurements of U-235; chapter 11: Yarnell Benchmark on Decay Heat Measurements of Pu-239

Analysis of Benchmark 2 results

International Nuclear Information System (INIS)

Bacha, F.; Lefievre, B.; Maillard, J.; Silva, J.

1994-01-01

The code GEANT315 has been compared to different codes in two benchmarks. We analyze its performances through our results, especially in the thick target case. In spite of gaps in nucleus-nucleus interaction theories at intermediate energies, benchmarks allow possible improvements of physical models used in our codes. Thereafter, a scheme of radioactive waste burning system is studied. (authors). 4 refs., 7 figs., 1 tab

Benchmarking for Best Practice

CERN Document Server

Zairi, Mohamed

1998-01-01

Benchmarking for Best Practice uses up-to-the-minute case-studies of individual companies and industry-wide quality schemes to show how and why implementation has succeeded. For any practitioner wanting to establish best practice in a wide variety of business areas, this book makes essential reading. .It is also an ideal textbook on the applications of TQM since it describes concepts, covers definitions and illustrates the applications with first-hand examples. Professor Mohamed Zairi is an international expert and leading figure in the field of benchmarking. His pioneering work in this area l

HPCG Benchmark Technical Specification

Energy Technology Data Exchange (ETDEWEB)

Heroux, Michael Allen [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Dongarra, Jack [Univ. of Tennessee, Knoxville, TN (United States); Luszczek, Piotr [Univ. of Tennessee, Knoxville, TN (United States)

2013-10-01

The High Performance Conjugate Gradient (HPCG) benchmark [cite SNL, UTK reports] is a tool for ranking computer systems based on a simple additive Schwarz, symmetric Gauss-Seidel preconditioned conjugate gradient solver. HPCG is similar to the High Performance Linpack (HPL), or Top 500, benchmark [1] in its purpose, but HPCG is intended to better represent how today’s applications perform. In this paper we describe the technical details of HPCG: how it is designed and implemented, what code transformations are permitted and how to interpret and report results.

[Do you mean benchmarking?].

Science.gov (United States)

Bonnet, F; Solignac, S; Marty, J

2008-03-01

The purpose of benchmarking is to settle improvement processes by comparing the activities to quality standards. The proposed methodology is illustrated by benchmark business cases performed inside medical plants on some items like nosocomial diseases or organization of surgery facilities. Moreover, the authors have built a specific graphic tool, enhanced with balance score numbers and mappings, so that the comparison between different anesthesia-reanimation services, which are willing to start an improvement program, is easy and relevant. This ready-made application is even more accurate as far as detailed tariffs of activities are implemented.

Benchmarking in digital circuit design automation

NARCIS (Netherlands)

Jozwiak, L.; Gawlowski, D.M.; Slusarczyk, A.S.

2008-01-01

This paper focuses on benchmarking, which is the main experimental approach to the design method and EDA-tool analysis, characterization and evaluation. We discuss the importance and difficulties of benchmarking, as well as the recent research effort related to it. To resolve several serious

Benchmarking, Total Quality Management, and Libraries.

Science.gov (United States)

Shaughnessy, Thomas W.

1993-01-01

Discussion of the use of Total Quality Management (TQM) in higher education and academic libraries focuses on the identification, collection, and use of reliable data. Methods for measuring quality, including benchmarking, are described; performance measures are considered; and benchmarking techniques are examined. (11 references) (MES)

Toxicological benchmarks for wildlife: 1994 Revision

International Nuclear Information System (INIS)

Opresko, D.M.; Sample, B.E.; Suter, G.W. II.

1994-09-01

The process by which ecological risks of environmental contaminants are evaluated is two-tiered. The first tier is a screening assessment where concentrations of contaminants in the environment are compared to toxicological benchmarks which represent concentrations of chemicals in environmental media (water, sediment, soil, food, etc.) that are presumed to be nonhazardous to the surrounding biota. The second tier is a baseline ecological risk assessment where toxicological benchmarks are one of several lines of evidence used to support or refute the presence of ecological effects. The report presents toxicological benchmarks for assessment of effects of 76 chemicals on 8 representative mammalian wildlife species and 31 chemicals on 9 avian wildlife species. The chemicals are some of those that occur at United States Department of Energy waste sites; the wildlife species were chosen because they are widely distributed and provide a representative range of body sizes and diets. Further descriptions of the chosen wildlife species and chemicals are provided in the report. The benchmarks presented in this report represent values believed to be nonhazardous for the listed wildlife species. These benchmarks only consider contaminant exposure through oral ingestion of contaminated media; exposure through inhalation or direct dermal exposure are not considered in this report

Toxicological benchmarks for wildlife: 1994 Revision

Energy Technology Data Exchange (ETDEWEB)

Opresko, D.M.; Sample, B.E.; Suter, G.W. II

1994-09-01

The process by which ecological risks of environmental contaminants are evaluated is two-tiered. The first tier is a screening assessment where concentrations of contaminants in the environment are compared to toxicological benchmarks which represent concentrations of chemicals in environmental media (water, sediment, soil, food, etc.) that are presumed to be nonhazardous to the surrounding biota. The second tier is a baseline ecological risk assessment where toxicological benchmarks are one of several lines of evidence used to support or refute the presence of ecological effects. The report presents toxicological benchmarks for assessment of effects of 76 chemicals on 8 representative mammalian wildlife species and 31 chemicals on 9 avian wildlife species. The chemicals are some of those that occur at United States Department of Energy waste sites; the wildlife species were chosen because they are widely distributed and provide a representative range of body sizes and diets. Further descriptions of the chosen wildlife species and chemicals are provided in the report. The benchmarks presented in this report represent values believed to be nonhazardous for the listed wildlife species. These benchmarks only consider contaminant exposure through oral ingestion of contaminated media; exposure through inhalation or direct dermal exposure are not considered in this report.

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G. Gomez

Since December, the muon alignment community has focused on analyzing the data recorded so far in order to produce new DT and CSC Alignment Records for the second reprocessing of CRAFT data. Two independent algorithms were developed which align the DT chambers using global tracks, thus providing, for the first time, a relative alignment of the barrel with respect to the tracker. These results are an important ingredient for the second CRAFT reprocessing and allow, for example, a more detailed study of any possible mis-modelling of the magnetic field in the muon spectrometer. Both algorithms are constructed in such a way that the resulting alignment constants are not affected, to first order, by any such mis-modelling. The CSC chambers have not yet been included in this global track-based alignment due to a lack of statistics, since only a few cosmics go through the tracker and the CSCs. A strategy exists to align the CSCs using the barrel as a reference until collision tracks become available. Aligning the ...

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G.Gomez

2011-01-01

The Muon Alignment work now focuses on producing a new track-based alignment with higher track statistics, making systematic studies between the results of the hardware and track-based alignment methods and aligning the barrel using standalone muon tracks. Currently, the muon track reconstruction software uses a hardware-based alignment in the barrel (DT) and a track-based alignment in the endcaps (CSC). An important task is to assess the muon momentum resolution that can be achieved using the current muon alignment, especially for highly energetic muons. For this purpose, cosmic ray muons are used, since the rate of high-energy muons from collisions is very low and the event statistics are still limited. Cosmics have the advantage of higher statistics in the pT region above 100 GeV/c, but they have the disadvantage of having a mostly vertical topology, resulting in a very few global endcap muons. Only the barrel alignment has therefore been tested so far. Cosmic muons traversing CMS from top to bottom are s...

INTEGRAL BENCHMARKS AVAILABLE THROUGH THE INTERNATIONAL REACTOR PHYSICS EXPERIMENT EVALUATION PROJECT AND THE INTERNATIONAL CRITICALITY SAFETY BENCHMARK EVALUATION PROJECT

Energy Technology Data Exchange (ETDEWEB)

J. Blair Briggs; Lori Scott; Enrico Sartori; Yolanda Rugama

2008-09-01

Interest in high-quality integral benchmark data is increasing as efforts to quantify and reduce calculational uncertainties accelerate to meet the demands of next generation reactor and advanced fuel cycle concepts. The International Reactor Physics Experiment Evaluation Project (IRPhEP) and the International Criticality Safety Benchmark Evaluation Project (ICSBEP) continue to expand their efforts and broaden their scope to identify, evaluate, and provide integral benchmark data for method and data validation. Benchmark model specifications provided by these two projects are used heavily by the international reactor physics, nuclear data, and criticality safety communities. Thus far, 14 countries have contributed to the IRPhEP, and 20 have contributed to the ICSBEP. The status of the IRPhEP and ICSBEP is discussed in this paper, and the future of the two projects is outlined and discussed. Selected benchmarks that have been added to the IRPhEP and ICSBEP handbooks since PHYSOR’06 are highlighted, and the future of the two projects is discussed.

INTEGRAL BENCHMARKS AVAILABLE THROUGH THE INTERNATIONAL REACTOR PHYSICS EXPERIMENT EVALUATION PROJECT AND THE INTERNATIONAL CRITICALITY SAFETY BENCHMARK EVALUATION PROJECT

International Nuclear Information System (INIS)

J. Blair Briggs; Lori Scott; Enrico Sartori; Yolanda Rugama

2008-01-01

Interest in high-quality integral benchmark data is increasing as efforts to quantify and reduce calculational uncertainties accelerate to meet the demands of next generation reactor and advanced fuel cycle concepts. The International Reactor Physics Experiment Evaluation Project (IRPhEP) and the International Criticality Safety Benchmark Evaluation Project (ICSBEP) continue to expand their efforts and broaden their scope to identify, evaluate, and provide integral benchmark data for method and data validation. Benchmark model specifications provided by these two projects are used heavily by the international reactor physics, nuclear data, and criticality safety communities. Thus far, 14 countries have contributed to the IRPhEP, and 20 have contributed to the ICSBEP. The status of the IRPhEP and ICSBEP is discussed in this paper, and the future of the two projects is outlined and discussed. Selected benchmarks that have been added to the IRPhEP and ICSBEP handbooks since PHYSOR-06 are highlighted, and the future of the two projects is discussed

De novo determination of internuclear vector orientations from residual dipolar couplings measured in three independent alignment media

International Nuclear Information System (INIS)

Ruan Ke; Briggman, Kathryn B.; Tolman, Joel R.

2008-01-01

The straightforward interpretation of solution state residual dipolar couplings (RDCs) in terms of internuclear vector orientations generally requires prior knowledge of the alignment tensor, which in turn is normally estimated using a structural model. We have developed a protocol which allows the requirement for prior structural knowledge to be dispensed with as long as RDC measurements can be made in three independent alignment media. This approach, called Rigid Structure from Dipolar Couplings (RSDC), allows vector orientations and alignment tensors to be determined de novo from just three independent sets of RDCs. It is shown that complications arising from the existence of multiple solutions can be overcome by careful consideration of alignment tensor magnitudes in addition to the agreement between measured and calculated RDCs. Extensive simulations as well applications to the proteins ubiquitin and Staphylococcal protein GB1 demonstrate that this method can provide robust determinations of alignment tensors and amide N-H bond orientations often with better than 10 o accuracy, even in the presence of modest levels of internal dynamics

Financial Integrity Benchmarks

Data.gov (United States)

City of Jackson, Mississippi — This data compiles standard financial integrity benchmarks that allow the City to measure its financial standing. It measure the City's debt ratio and bond ratings....

Analysis of a molten salt reactor benchmark

International Nuclear Information System (INIS)

Ghosh, Biplab; Bajpai, Anil; Degweker, S.B.

2013-01-01

This paper discusses results of our studies of an IAEA molten salt reactor (MSR) benchmark. The benchmark, proposed by Japan, involves burnup calculations of a single lattice cell of a MSR for burning plutonium and other minor actinides. We have analyzed this cell with in-house developed burnup codes BURNTRAN and McBURN. This paper also presents a comparison of the results of our codes and those obtained by the proposers of the benchmark. (author)

On the analysis of protein-protein interactions via knowledge-based potentials for the prediction of protein-protein docking

DEFF Research Database (Denmark)

Feliu, Elisenda; Aloy, Patrick; Oliva, Baldo

2011-01-01

Development of effective methods to screen binary interactions obtained by rigid-body protein-protein docking is key for structure prediction of complexes and for elucidating physicochemical principles of protein-protein binding. We have derived empirical knowledge-based potential functions for s...... and with independence of the partner. This information is encoded at the residue level and could be easily incorporated in the initial grid scoring for Fast Fourier Transform rigid-body docking methods.......Development of effective methods to screen binary interactions obtained by rigid-body protein-protein docking is key for structure prediction of complexes and for elucidating physicochemical principles of protein-protein binding. We have derived empirical knowledge-based potential functions...... for selecting rigid-body docking poses. These potentials include the energetic component that provides the residues with a particular secondary structure and surface accessibility. These scoring functions have been tested on a state-of-art benchmark dataset and on a decoy dataset of permanent interactions. Our...

Reactor fuel depletion benchmark of TINDER

International Nuclear Information System (INIS)

Martin, W.J.; Oliveira, C.R.E. de; Hecht, A.A.

2014-01-01

Highlights: • A reactor burnup benchmark of TINDER, coupling MCNP6 to CINDER2008, was performed. • TINDER is a poor candidate for fuel depletion calculations using its current libraries. • Data library modification is necessary if fuel depletion is desired from TINDER. - Abstract: Accurate burnup calculations are key to proper nuclear reactor design, fuel cycle modeling, and disposal estimations. The TINDER code, originally designed for activation analyses, has been modified to handle full burnup calculations, including the widely used predictor–corrector feature. In order to properly characterize the performance of TINDER for this application, a benchmark calculation was performed. Although the results followed the trends of past benchmarked codes for a UO 2 PWR fuel sample from the Takahama-3 reactor, there were obvious deficiencies in the final result, likely in the nuclear data library that was used. Isotopic comparisons versus experiment and past code benchmarks are given, as well as hypothesized areas of deficiency and future work

SubVis: an interactive R package for exploring the effects of multiple substitution matrices on pairwise sequence alignment

Directory of Open Access Journals (Sweden)

Scott Barlowe

2017-06-01

Full Text Available Understanding how proteins mutate is critical to solving a host of biological problems. Mutations occur when an amino acid is substituted for another in a protein sequence. The set of likelihoods for amino acid substitutions is stored in a matrix and input to alignment algorithms. The quality of the resulting alignment is used to assess the similarity of two or more sequences and can vary according to assumptions modeled by the substitution matrix. Substitution strategies with minor parameter variations are often grouped together in families. For example, the BLOSUM and PAM matrix families are commonly used because they provide a standard, predefined way of modeling substitutions. However, researchers often do not know if a given matrix family or any individual matrix within a family is the most suitable. Furthermore, predefined matrix families may inaccurately reflect a particular hypothesis that a researcher wishes to model or otherwise result in unsatisfactory alignments. In these cases, the ability to compare the effects of one or more custom matrices may be needed. This laborious process is often performed manually because the ability to simultaneously load multiple matrices and then compare their effects on alignments is not readily available in current software tools. This paper presents SubVis, an interactive R package for loading and applying multiple substitution matrices to pairwise alignments. Users can simultaneously explore alignments resulting from multiple predefined and custom substitution matrices. SubVis utilizes several of the alignment functions found in R, a common language among protein scientists. Functions are tied together with the Shiny platform which allows the modification of input parameters. Information regarding alignment quality and individual amino acid substitutions is displayed with the JavaScript language which provides interactive visualizations for revealing both high-level and low-level alignment

Benchmarking: contexts and details matter.

Science.gov (United States)

Zheng, Siyuan

2017-07-05

Benchmarking is an essential step in the development of computational tools. We take this opportunity to pitch in our opinions on tool benchmarking, in light of two correspondence articles published in Genome Biology.Please see related Li et al. and Newman et al. correspondence articles: www.dx.doi.org/10.1186/s13059-017-1256-5 and www.dx.doi.org/10.1186/s13059-017-1257-4.

Alignment-Annotator web server: rendering and annotating sequence alignments.

Science.gov (United States)

Gille, Christoph; Fähling, Michael; Weyand, Birgit; Wieland, Thomas; Gille, Andreas

2014-07-01

Alignment-Annotator is a novel web service designed to generate interactive views of annotated nucleotide and amino acid sequence alignments (i) de novo and (ii) embedded in other software. All computations are performed at server side. Interactivity is implemented in HTML5, a language native to web browsers. The alignment is initially displayed using default settings and can be modified with the graphical user interfaces. For example, individual sequences can be reordered or deleted using drag and drop, amino acid color code schemes can be applied and annotations can be added. Annotations can be made manually or imported (BioDAS servers, the UniProt, the Catalytic Site Atlas and the PDB). Some edits take immediate effect while others require server interaction and may take a few seconds to execute. The final alignment document can be downloaded as a zip-archive containing the HTML files. Because of the use of HTML the resulting interactive alignment can be viewed on any platform including Windows, Mac OS X, Linux, Android and iOS in any standard web browser. Importantly, no plugins nor Java are required and therefore Alignment-Anotator represents the first interactive browser-based alignment visualization. http://www.bioinformatics.org/strap/aa/ and http://strap.charite.de/aa/. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

Benchmark analysis of MCNP trademark ENDF/B-VI iron

International Nuclear Information System (INIS)

Court, J.D.; Hendricks, J.S.

1994-12-01

The MCNP ENDF/B-VI iron cross-section data was subjected to four benchmark studies as part of the Hiroshima/Nagasaki dose re-evaluation for the National Academy of Science and the Defense Nuclear Agency. The four benchmark studies were: (1) the iron sphere benchmarks from the Lawrence Livermore Pulsed Spheres; (2) the Oak Ridge National Laboratory Fusion Reactor Shielding Benchmark; (3) a 76-cm diameter iron sphere benchmark done at the University of Illinois; (4) the Oak Ridge National Laboratory Benchmark for Neutron Transport through Iron. MCNP4A was used to model each benchmark and computational results from the ENDF/B-VI iron evaluations were compared to ENDF/B-IV, ENDF/B-V, the MCNP Recommended Data Set (which includes Los Alamos National Laboratory Group T-2 evaluations), and experimental data. The results show that the ENDF/B-VI iron evaluations are as good as, or better than, previous data sets

Analysis of an OECD/NEA high-temperature reactor benchmark

International Nuclear Information System (INIS)

Hosking, J. G.; Newton, T. D.; Koeberl, O.; Morris, P.; Goluoglu, S.; Tombakoglu, T.; Colak, U.; Sartori, E.

2006-01-01

This paper describes analyses of the OECD/NEA HTR benchmark organized by the 'Working Party on the Scientific Issues of Reactor Systems (WPRS)', formerly the 'Working Party on the Physics of Plutonium Fuels and Innovative Fuel Cycles'. The benchmark was specifically designed to provide inter-comparisons for plutonium and thorium fuels when used in HTR systems. Calculations considering uranium fuel have also been included in the benchmark, in order to identify any increased uncertainties when using plutonium or thorium fuels. The benchmark consists of five phases, which include cell and whole-core calculations. Analysis of the benchmark has been performed by a number of international participants, who have used a range of deterministic and Monte Carlo code schemes. For each of the benchmark phases, neutronics parameters have been evaluated. Comparisons are made between the results of the benchmark participants, as well as comparisons between the predictions of the deterministic calculations and those from detailed Monte Carlo calculations. (authors)

RESULTS OF ANALYSIS OF BENCHMARKING METHODS OF INNOVATION SYSTEMS ASSESSMENT IN ACCORDANCE WITH AIMS OF SUSTAINABLE DEVELOPMENT OF SOCIETY

Directory of Open Access Journals (Sweden)

A. Vylegzhanina

2016-01-01

Full Text Available In this work, we introduce results of comparative analysis of international ratings indexes of innovation systems for their compliance with purposes of sustainable development. Purpose of this research is defining requirements to benchmarking methods of assessing national or regional innovation systems and compare them basing on assumption, that innovation system is aligned with sustainable development concept. Analysis of goal sets and concepts, which underlie observed international composite innovation indexes, comparison of their metrics and calculation techniques, allowed us to reveal opportunities and limitations of using these methods in frames of sustainable development concept. We formulated targets of innovation development on the base of innovation priorities of sustainable socio-economic development. Using comparative analysis of indexes with these targets, we revealed two methods of assessing innovation systems, maximally connected with goals of sustainable development. Nevertheless, today no any benchmarking method, which meets need of innovation systems assessing in compliance with sustainable development concept to a sufficient extent. We suggested practical directions of developing methods, assessing innovation systems in compliance with goals of societal sustainable development.

Diagnostic Algorithm Benchmarking

Science.gov (United States)

Poll, Scott

2011-01-01

A poster for the NASA Aviation Safety Program Annual Technical Meeting. It describes empirical benchmarking on diagnostic algorithms using data from the ADAPT Electrical Power System testbed and a diagnostic software framework.

Application of benchmark dose modeling to protein expression data in the development and analysis of mode of action/adverse outcome pathways for testicular toxicity.

Science.gov (United States)

Chepelev, Nikolai L; Meek, M E Bette; Yauk, Carole Lyn

2014-11-01

Reliable quantification of gene and protein expression has potential to contribute significantly to the characterization of hypothesized modes of action (MOA) or adverse outcome pathways for critical effects of toxicants. Quantitative analysis of gene expression by benchmark dose (BMD) modeling has been facilitated by the development of effective software tools. In contrast, protein expression is still generally quantified by a less robust effect level (no or lowest [adverse] effect levels) approach, which minimizes its potential utility in the consideration of dose-response and temporal concordance for key events in hypothesized MOAs. BMD modeling is applied here to toxicological data on testicular toxicity to investigate its potential utility in analyzing protein expression relevant to the proposed MOA to inform human health risk assessment. The results illustrate how the BMD analysis of protein expression in animal tissues in response to toxicant exposure: (1) complements other toxicity data, and (2) contributes to consideration of the empirical concordance of dose-response relationships, as part of the weight of evidence for hypothesized MOAs to facilitate consideration and application in regulatory risk assessment. Lack of BMD analysis in proteomics has likely limited its use for these purposes. This paper illustrates the added value of BMD modeling to support and strengthen hypothetical MOAs as a basis to facilitate the translation and uptake of the results of proteomic research into risk assessment. Copyright © 2014 Her Majesty the Queen in Right of Canada. Journal of Applied Toxicology © 2014 John Wiley & Sons, Ltd.

MoMaS reactive transport benchmark using PFLOTRAN

Science.gov (United States)

Park, H.

2017-12-01

MoMaS benchmark was developed to enhance numerical simulation capability for reactive transport modeling in porous media. The benchmark was published in late September of 2009; it is not taken from a real chemical system, but realistic and numerically challenging tests. PFLOTRAN is a state-of-art massively parallel subsurface flow and reactive transport code that is being used in multiple nuclear waste repository projects at Sandia National Laboratories including Waste Isolation Pilot Plant and Used Fuel Disposition. MoMaS benchmark has three independent tests with easy, medium, and hard chemical complexity. This paper demonstrates how PFLOTRAN is applied to this benchmark exercise and shows results of the easy benchmark test case which includes mixing of aqueous components and surface complexation. Surface complexations consist of monodentate and bidentate reactions which introduces difficulty in defining selectivity coefficient if the reaction applies to a bulk reference volume. The selectivity coefficient becomes porosity dependent for bidentate reaction in heterogeneous porous media. The benchmark is solved by PFLOTRAN with minimal modification to address the issue and unit conversions were made properly to suit PFLOTRAN.

DNA nanotubes for NMR structure determination of membrane proteins.

Science.gov (United States)

Bellot, Gaëtan; McClintock, Mark A; Chou, James J; Shih, William M

2013-04-01

Finding a way to determine the structures of integral membrane proteins using solution nuclear magnetic resonance (NMR) spectroscopy has proved to be challenging. A residual-dipolar-coupling-based refinement approach can be used to resolve the structure of membrane proteins up to 40 kDa in size, but to do this you need a weak-alignment medium that is detergent-resistant and it has thus far been difficult to obtain such a medium suitable for weak alignment of membrane proteins. We describe here a protocol for robust, large-scale synthesis of detergent-resistant DNA nanotubes that can be assembled into dilute liquid crystals for application as weak-alignment media in solution NMR structure determination of membrane proteins in detergent micelles. The DNA nanotubes are heterodimers of 400-nm-long six-helix bundles, each self-assembled from a M13-based p7308 scaffold strand and >170 short oligonucleotide staple strands. Compatibility with proteins bearing considerable positive charge as well as modulation of molecular alignment, toward collection of linearly independent restraints, can be introduced by reducing the negative charge of DNA nanotubes using counter ions and small DNA-binding molecules. This detergent-resistant liquid-crystal medium offers a number of properties conducive for membrane protein alignment, including high-yield production, thermal stability, buffer compatibility and structural programmability. Production of sufficient nanotubes for four or five NMR experiments can be completed in 1 week by a single individual.

Criteria of benchmark selection for efficient flexible multibody system formalisms

Directory of Open Access Journals (Sweden)

Valášek M.

2007-10-01

Full Text Available The paper deals with the selection process of benchmarks for testing and comparing efficient flexible multibody formalisms. The existing benchmarks are briefly summarized. The purposes for benchmark selection are investigated. The result of this analysis is the formulation of the criteria of benchmark selection for flexible multibody formalisms. Based on them the initial set of suitable benchmarks is described. Besides that the evaluation measures are revised and extended.

Criticality safety benchmarking of PASC-3 and ECNJEF1.1

International Nuclear Information System (INIS)

Li, J.

1992-09-01

To validate the code system PASC-3 and the multigroup cross section library ECNJEF1.1 on various applications many benchmarks are required. This report presents the results of critically safety benchmarking for five calculational and four experimental benchmarks. These benchmarks are related to the transport package of fissile materials such as spent fuel. The fissile nuclides in these benchmarks are 235 U and 239 Pu. The modules of PASC-3 which have been used for the calculations are BONAMI, NITAWL and KENO.5A. The final results for the experimental benchmarks do agree well with experimental data. For the calculational benchmarks the results presented here are in reasonable agreement with the results from other investigations. (author). 8 refs.; 20 figs.; 5 tabs

Revaluering benchmarking - A topical theme for the construction industry

OpenAIRE

Rasmussen, Grane Mikael Gregaard

2011-01-01

Over the past decade, benchmarking has increasingly gained foothold in the construction industry. The predominant research, perceptions and uses of benchmarking are valued so strongly and uniformly, that what may seem valuable, is actually abstaining researchers and practitioners from studying and questioning the concept objectively. This paper addresses the underlying nature of benchmarking, and accounts for the importance of focusing attention on the sociological impacts benchmarking has in...

Numerical methods: Analytical benchmarking in transport theory

International Nuclear Information System (INIS)

Ganapol, B.D.

1988-01-01

Numerical methods applied to reactor technology have reached a high degree of maturity. Certainly one- and two-dimensional neutron transport calculations have become routine, with several programs available on personal computer and the most widely used programs adapted to workstation and minicomputer computational environments. With the introduction of massive parallelism and as experience with multitasking increases, even more improvement in the development of transport algorithms can be expected. Benchmarking an algorithm is usually not a very pleasant experience for the code developer. Proper algorithmic verification by benchmarking involves the following considerations: (1) conservation of particles, (2) confirmation of intuitive physical behavior, and (3) reproduction of analytical benchmark results. By using today's computational advantages, new basic numerical methods have been developed that allow a wider class of benchmark problems to be considered

Benchmarking and validation activities within JEFF project

Directory of Open Access Journals (Sweden)

Cabellos O.

2017-01-01

Full Text Available The challenge for any nuclear data evaluation project is to periodically release a revised, fully consistent and complete library, with all needed data and covariances, and ensure that it is robust and reliable for a variety of applications. Within an evaluation effort, benchmarking activities play an important role in validating proposed libraries. The Joint Evaluated Fission and Fusion (JEFF Project aims to provide such a nuclear data library, and thus, requires a coherent and efficient benchmarking process. The aim of this paper is to present the activities carried out by the new JEFF Benchmarking and Validation Working Group, and to describe the role of the NEA Data Bank in this context. The paper will also review the status of preliminary benchmarking for the next JEFF-3.3 candidate cross-section files.

Benchmarking and validation activities within JEFF project

Science.gov (United States)

Cabellos, O.; Alvarez-Velarde, F.; Angelone, M.; Diez, C. J.; Dyrda, J.; Fiorito, L.; Fischer, U.; Fleming, M.; Haeck, W.; Hill, I.; Ichou, R.; Kim, D. H.; Klix, A.; Kodeli, I.; Leconte, P.; Michel-Sendis, F.; Nunnenmann, E.; Pecchia, M.; Peneliau, Y.; Plompen, A.; Rochman, D.; Romojaro, P.; Stankovskiy, A.; Sublet, J. Ch.; Tamagno, P.; Marck, S. van der

2017-09-01

The challenge for any nuclear data evaluation project is to periodically release a revised, fully consistent and complete library, with all needed data and covariances, and ensure that it is robust and reliable for a variety of applications. Within an evaluation effort, benchmarking activities play an important role in validating proposed libraries. The Joint Evaluated Fission and Fusion (JEFF) Project aims to provide such a nuclear data library, and thus, requires a coherent and efficient benchmarking process. The aim of this paper is to present the activities carried out by the new JEFF Benchmarking and Validation Working Group, and to describe the role of the NEA Data Bank in this context. The paper will also review the status of preliminary benchmarking for the next JEFF-3.3 candidate cross-section files.

Statistical alignment: computational properties, homology testing and goodness-of-fit

DEFF Research Database (Denmark)

Hein, J; Wiuf, Carsten; Møller, Martin

2000-01-01

The model of insertions and deletions in biological sequences, first formulated by Thorne, Kishino, and Felsenstein in 1991 (the TKF91 model), provides a basis for performing alignment within a statistical framework. Here we investigate this model.Firstly, we show how to accelerate the statistical...... alignment algorithms several orders of magnitude. The main innovations are to confine likelihood calculations to a band close to the similarity based alignment, to get good initial guesses of the evolutionary parameters and to apply an efficient numerical optimisation algorithm for finding the maximum...... analysis.Secondly, we propose a new homology test based on this model, where homology means that an ancestor to a sequence pair can be found finitely far back in time. This test has statistical advantages relative to the traditional shuffle test for proteins.Finally, we describe a goodness-of-fit test...

MIPCE: An MI-based protein complex extraction technique

Indian Academy of Sciences (India)

2015-09-28

Sep 28, 2015 ... In this work, a method is proposed, referred to as. MIPCE, to find protein ... Because of its importance in the studies of protein interaction network, there are ..... three publicly available benchmark real-life datasets. The method was ... protein interaction networks with improved balance and scal- ability; in ...

Benchmarking

OpenAIRE

Beretta Sergio; Dossi Andrea; Grove Hugh

2000-01-01

Due to their particular nature, the benchmarking methodologies tend to exceed the boundaries of management techniques, and to enter the territories of managerial culture. A culture that is also destined to break into the accounting area not only strongly supporting the possibility of fixing targets, and measuring and comparing the performance (an aspect that is already innovative and that is worthy of attention), but also questioning one of the principles (or taboos) of the accounting or...

Benchmarking in Identifying Priority Directions of Development of Telecommunication Operators

Directory of Open Access Journals (Sweden)

Zaharchenko Lolita A.

2013-12-01

Full Text Available The article analyses evolution of development and possibilities of application of benchmarking in the telecommunication sphere. It studies essence of benchmarking on the basis of generalisation of approaches of different scientists to definition of this notion. In order to improve activity of telecommunication operators, the article identifies the benchmarking technology and main factors, that determine success of the operator in the modern market economy, and the mechanism of benchmarking and component stages of carrying out benchmarking by a telecommunication operator. It analyses the telecommunication market and identifies dynamics of its development and tendencies of change of the composition of telecommunication operators and providers. Having generalised the existing experience of benchmarking application, the article identifies main types of benchmarking of telecommunication operators by the following features: by the level of conduct of (branch, inter-branch and international benchmarking; by relation to participation in the conduct (competitive and joint; and with respect to the enterprise environment (internal and external.

Three-dimensional RAMA fluence methodology benchmarking

International Nuclear Information System (INIS)

Baker, S. P.; Carter, R. G.; Watkins, K. E.; Jones, D. B.

2004-01-01

This paper describes the benchmarking of the RAMA Fluence Methodology software, that has been performed in accordance with U. S. Nuclear Regulatory Commission Regulatory Guide 1.190. The RAMA Fluence Methodology has been developed by TransWare Enterprises Inc. through funding provided by the Electric Power Research Inst., Inc. (EPRI) and the Boiling Water Reactor Vessel and Internals Project (BWRVIP). The purpose of the software is to provide an accurate method for calculating neutron fluence in BWR pressure vessels and internal components. The Methodology incorporates a three-dimensional deterministic transport solution with flexible arbitrary geometry representation of reactor system components, previously available only with Monte Carlo solution techniques. Benchmarking was performed on measurements obtained from three standard benchmark problems which include the Pool Criticality Assembly (PCA), VENUS-3, and H. B. Robinson Unit 2 benchmarks, and on flux wire measurements obtained from two BWR nuclear plants. The calculated to measured (C/M) ratios range from 0.93 to 1.04 demonstrating the accuracy of the RAMA Fluence Methodology in predicting neutron flux, fluence, and dosimetry activation. (authors)

Handbook of critical experiments benchmarks

International Nuclear Information System (INIS)

Durst, B.M.; Bierman, S.R.; Clayton, E.D.

1978-03-01

Data from critical experiments have been collected together for use as benchmarks in evaluating calculational techniques and nuclear data. These benchmarks have been selected from the numerous experiments performed on homogeneous plutonium systems. No attempt has been made to reproduce all of the data that exists. The primary objective in the collection of these data is to present representative experimental data defined in a concise, standardized format that can easily be translated into computer code input

Benchmarking computer platforms for lattice QCD applications

International Nuclear Information System (INIS)

Hasenbusch, M.; Jansen, K.; Pleiter, D.; Stueben, H.; Wegner, P.; Wettig, T.; Wittig, H.

2004-01-01

We define a benchmark suite for lattice QCD and report on benchmark results from several computer platforms. The platforms considered are apeNEXT, CRAY T3E; Hitachi SR8000, IBM p690, PC-Clusters, and QCDOC

H.B. Robinson-2 pressure vessel benchmark

Energy Technology Data Exchange (ETDEWEB)

Remec, I.; Kam, F.B.K.

1998-02-01

The H. B. Robinson Unit 2 Pressure Vessel Benchmark (HBR-2 benchmark) is described and analyzed in this report. Analysis of the HBR-2 benchmark can be used as partial fulfillment of the requirements for the qualification of the methodology for calculating neutron fluence in pressure vessels, as required by the U.S. Nuclear Regulatory Commission Regulatory Guide DG-1053, Calculational and Dosimetry Methods for Determining Pressure Vessel Neutron Fluence. Section 1 of this report describes the HBR-2 benchmark and provides all the dimensions, material compositions, and neutron source data necessary for the analysis. The measured quantities, to be compared with the calculated values, are the specific activities at the end of fuel cycle 9. The characteristic feature of the HBR-2 benchmark is that it provides measurements on both sides of the pressure vessel: in the surveillance capsule attached to the thermal shield and in the reactor cavity. In section 2, the analysis of the HBR-2 benchmark is described. Calculations with the computer code DORT, based on the discrete-ordinates method, were performed with three multigroup libraries based on ENDF/B-VI: BUGLE-93, SAILOR-95 and BUGLE-96. The average ratio of the calculated-to-measured specific activities (C/M) for the six dosimeters in the surveillance capsule was 0.90 {+-} 0.04 for all three libraries. The average C/Ms for the cavity dosimeters (without neptunium dosimeter) were 0.89 {+-} 0.10, 0.91 {+-} 0.10, and 0.90 {+-} 0.09 for the BUGLE-93, SAILOR-95 and BUGLE-96 libraries, respectively. It is expected that the agreement of the calculations with the measurements, similar to the agreement obtained in this research, should typically be observed when the discrete-ordinates method and ENDF/B-VI libraries are used for the HBR-2 benchmark analysis.

CATHEDRAL: a fast and effective algorithm to predict folds and domain boundaries from multidomain protein structures.

Directory of Open Access Journals (Sweden)

Oliver C Redfern

2007-11-01

Full Text Available We present CATHEDRAL, an iterative protocol for determining the location of previously observed protein folds in novel multidomain protein structures. CATHEDRAL builds on the features of a fast secondary-structure-based method (using graph theory to locate known folds within a multidomain context and a residue-based, double-dynamic programming algorithm, which is used to align members of the target fold groups against the query protein structure to identify the closest relative and assign domain boundaries. To increase the fidelity of the assignments, a support vector machine is used to provide an optimal scoring scheme. Once a domain is verified, it is excised, and the search protocol is repeated in an iterative fashion until all recognisable domains have been identified. We have performed an initial benchmark of CATHEDRAL against other publicly available structure comparison methods using a consensus dataset of domains derived from the CATH and SCOP domain classifications. CATHEDRAL shows superior performance in fold recognition and alignment accuracy when compared with many equivalent methods. If a novel multidomain structure contains a known fold, CATHEDRAL will locate it in 90% of cases, with <1% false positives. For nearly 80% of assigned domains in a manually validated test set, the boundaries were correctly delineated within a tolerance of ten residues. For the remaining cases, previously classified domains were very remotely related to the query chain so that embellishments to the core of the fold caused significant differences in domain sizes and manual refinement of the boundaries was necessary. To put this performance in context, a well-established sequence method based on hidden Markov models was only able to detect 65% of domains, with 33% of the subsequent boundaries assigned within ten residues. Since, on average, 50% of newly determined protein structures contain more than one domain unit, and typically 90% or more of these

Pool critical assembly pressure vessel facility benchmark

International Nuclear Information System (INIS)

Remec, I.; Kam, F.B.K.

1997-07-01

This pool critical assembly (PCA) pressure vessel wall facility benchmark (PCA benchmark) is described and analyzed in this report. Analysis of the PCA benchmark can be used for partial fulfillment of the requirements for the qualification of the methodology for pressure vessel neutron fluence calculations, as required by the US Nuclear Regulatory Commission regulatory guide DG-1053. Section 1 of this report describes the PCA benchmark and provides all data necessary for the benchmark analysis. The measured quantities, to be compared with the calculated values, are the equivalent fission fluxes. In Section 2 the analysis of the PCA benchmark is described. Calculations with the computer code DORT, based on the discrete-ordinates method, were performed for three ENDF/B-VI-based multigroup libraries: BUGLE-93, SAILOR-95, and BUGLE-96. An excellent agreement of the calculated (C) and measures (M) equivalent fission fluxes was obtained. The arithmetic average C/M for all the dosimeters (total of 31) was 0.93 ± 0.03 and 0.92 ± 0.03 for the SAILOR-95 and BUGLE-96 libraries, respectively. The average C/M ratio, obtained with the BUGLE-93 library, for the 28 measurements was 0.93 ± 0.03 (the neptunium measurements in the water and air regions were overpredicted and excluded from the average). No systematic decrease in the C/M ratios with increasing distance from the core was observed for any of the libraries used

Benchmarking computer platforms for lattice QCD applications

International Nuclear Information System (INIS)

Hasenbusch, M.; Jansen, K.; Pleiter, D.; Wegner, P.; Wettig, T.

2003-09-01

We define a benchmark suite for lattice QCD and report on benchmark results from several computer platforms. The platforms considered are apeNEXT, CRAY T3E, Hitachi SR8000, IBM p690, PC-Clusters, and QCDOC. (orig.)

A simplified 2D HTTR benchmark problem

International Nuclear Information System (INIS)

Zhang, Z.; Rahnema, F.; Pounders, J. M.; Zhang, D.; Ougouag, A.

2009-01-01

To access the accuracy of diffusion or transport methods for reactor calculations, it is desirable to create heterogeneous benchmark problems that are typical of relevant whole core configurations. In this paper we have created a numerical benchmark problem in 2D configuration typical of a high temperature gas cooled prismatic core. This problem was derived from the HTTR start-up experiment. For code-to-code verification, complex details of geometry and material specification of the physical experiments are not necessary. To this end, the benchmark problem presented here is derived by simplifications that remove the unnecessary details while retaining the heterogeneity and major physics properties from the neutronics viewpoint. Also included here is a six-group material (macroscopic) cross section library for the benchmark problem. This library was generated using the lattice depletion code HELIOS. Using this library, benchmark quality Monte Carlo solutions are provided for three different configurations (all-rods-in, partially-controlled and all-rods-out). The reference solutions include the core eigenvalue, block (assembly) averaged fuel pin fission density distributions, and absorption rate in absorbers (burnable poison and control rods). (authors)

Regression Benchmarking: An Approach to Quality Assurance in Performance

OpenAIRE

Bulej, Lubomír

2005-01-01

The paper presents a short summary of our work in the area of regression benchmarking and its application to software development. Specially, we explain the concept of regression benchmarking, the requirements for employing regression testing in a software project, and methods used for analyzing the vast amounts of data resulting from repeated benchmarking. We present the application of regression benchmarking on a real software project and conclude with a glimpse at the challenges for the fu...

Second benchmark problem for WIPP structural computations

International Nuclear Information System (INIS)

Krieg, R.D.; Morgan, H.S.; Hunter, T.O.

1980-12-01

This report describes the second benchmark problem for comparison of the structural codes used in the WIPP project. The first benchmark problem consisted of heated and unheated drifts at a depth of 790 m, whereas this problem considers a shallower level (650 m) more typical of the repository horizon. But more important, the first problem considered a homogeneous salt configuration, whereas this problem considers a configuration with 27 distinct geologic layers, including 10 clay layers - 4 of which are to be modeled as possible slip planes. The inclusion of layering introduces complications in structural and thermal calculations that were not present in the first benchmark problem. These additional complications will be handled differently by the various codes used to compute drift closure rates. This second benchmark problem will assess these codes by evaluating the treatment of these complications

Benchmarks: The Development of a New Approach to Student Evaluation.

Science.gov (United States)

Larter, Sylvia

The Toronto Board of Education Benchmarks are libraries of reference materials that demonstrate student achievement at various levels. Each library contains video benchmarks, print benchmarks, a staff handbook, and summary and introductory documents. This book is about the development and the history of the benchmark program. It has taken over 3…

Aerodynamic benchmarking of the DeepWind design

DEFF Research Database (Denmark)

Bedon, Gabriele; Schmidt Paulsen, Uwe; Aagaard Madsen, Helge

The aerodynamic benchmarking for the DeepWind rotor is conducted comparing different rotor geometries and solutions and keeping the comparison as fair as possible. The objective for the benchmarking is to find the most suitable configuration in order to maximize the power production and minimize...... the blade solicitation and the cost of energy. Different parameters are considered for the benchmarking study. The DeepWind blade is characterized by a shape similar to the Troposkien geometry but asymmetric between the top and bottom parts. The blade shape is considered as a fixed parameter...

Integral benchmarks with reference to thorium fuel cycle

International Nuclear Information System (INIS)

Ganesan, S.

2003-01-01

This is a power point presentation about the Indian participation in the CRP 'Evaluated Data for the Thorium-Uranium fuel cycle'. The plans and scope of the Indian participation are to provide selected integral experimental benchmarks for nuclear data validation, including Indian Thorium burn up benchmarks, post-irradiation examination studies, comparison of basic evaluated data files and analysis of selected benchmarks for Th-U fuel cycle

Benchmark Evaluation of HTR-PROTEUS Pebble Bed Experimental Program

International Nuclear Information System (INIS)

Bess, John D.; Montierth, Leland; Köberl, Oliver

2014-01-01

Benchmark models were developed to evaluate 11 critical core configurations of the HTR-PROTEUS pebble bed experimental program. Various additional reactor physics measurements were performed as part of this program; currently only a total of 37 absorber rod worth measurements have been evaluated as acceptable benchmark experiments for Cores 4, 9, and 10. Dominant uncertainties in the experimental keff for all core configurations come from uncertainties in the 235 U enrichment of the fuel, impurities in the moderator pebbles, and the density and impurity content of the radial reflector. Calculations of k eff with MCNP5 and ENDF/B-VII.0 neutron nuclear data are greater than the benchmark values but within 1% and also within the 3σ uncertainty, except for Core 4, which is the only randomly packed pebble configuration. Repeated calculations of k eff with MCNP6.1 and ENDF/B-VII.1 are lower than the benchmark values and within 1% (~3σ) except for Cores 5 and 9, which calculate lower than the benchmark eigenvalues within 4σ. The primary difference between the two nuclear data libraries is the adjustment of the absorption cross section of graphite. Simulations of the absorber rod worth measurements are within 3σ of the benchmark experiment values. The complete benchmark evaluation details are available in the 2014 edition of the International Handbook of Evaluated Reactor Physics Benchmark Experiments

PANDA: Protein function prediction using domain architecture and affinity propagation.

Science.gov (United States)

Wang, Zheng; Zhao, Chenguang; Wang, Yiheng; Sun, Zheng; Wang, Nan

2018-02-22

We developed PANDA (Propagation of Affinity and Domain Architecture) to predict protein functions in the format of Gene Ontology (GO) terms. PANDA at first executes profile-profile alignment algorithm to search against PfamA, KOG, COG, and SwissProt databases, and then launches PSI-BLAST against UniProt for homologue search. PANDA integrates a domain architecture inference algorithm based on the Bayesian statistics that calculates the probability of having a GO term. All the candidate GO terms are pooled and filtered based on Z-score. After that, the remaining GO terms are clustered using an affinity propagation algorithm based on the GO directed acyclic graph, followed by a second round of filtering on the clusters of GO terms. We benchmarked the performance of all the baseline predictors PANDA integrates and also for every pooling and filtering step of PANDA. It can be found that PANDA achieves better performances in terms of area under the curve for precision and recall compared to the baseline predictors. PANDA can be accessed from http://dna.cs.miami.edu/PANDA/ .

MUON DETECTORS: ALIGNMENT

CERN Multimedia

S. Szillasi

2013-01-01

The CMS detector has been gradually opened and whenever a wheel became exposed the first operation was the removal of the MABs, the sensor structures of the Hardware Barrel Alignment System. By the last days of June all 36 MABs have arrived at the Alignment Lab at the ISR where, as part of the Alignment Upgrade Project, they are refurbished with new Survey target holders. Their electronic checkout is on the way and finally they will be recalibrated. During LS1 the alignment system will be upgraded in order to allow more precise reconstruction of the MB4 chambers in Sector 10 and Sector 4. This requires new sensor components, so called MiniMABs (pictured below), that have already been assembled and calibrated. Image 6: Calibrated MiniMABs are ready for installation For the track-based alignment, the systematic uncertainties of the algorithm are under scrutiny: this study will enable the production of an improved Monte Carlo misalignment scenario and to update alignment position errors eventually, crucial...

The extent of benchmarking in the South African financial sector

Directory of Open Access Journals (Sweden)

W Vermeulen

2014-06-01

Full Text Available Benchmarking is the process of identifying, understanding and adapting outstanding practices from within the organisation or from other businesses, to help improve performance. The importance of benchmarking as an enabler of business excellence has necessitated an in-depth investigation into the current state of benchmarking in South Africa. This research project highlights the fact that respondents realise the importance of benchmarking, but that various problems hinder the effective implementation of benchmarking. Based on the research findings, recommendations for achieving success are suggested.

Clean Energy Manufacturing Analysis Center Benchmark Report: Framework and Methodologies

Energy Technology Data Exchange (ETDEWEB)

Sandor, Debra [National Renewable Energy Lab. (NREL), Golden, CO (United States); Chung, Donald [National Renewable Energy Lab. (NREL), Golden, CO (United States); Keyser, David [National Renewable Energy Lab. (NREL), Golden, CO (United States); Mann, Margaret [National Renewable Energy Lab. (NREL), Golden, CO (United States); Engel-Cox, Jill [National Renewable Energy Lab. (NREL), Golden, CO (United States)

2017-05-23

This report documents the CEMAC methodologies for developing and reporting annual global clean energy manufacturing benchmarks. The report reviews previously published manufacturing benchmark reports and foundational data, establishes a framework for benchmarking clean energy technologies, describes the CEMAC benchmark analysis methodologies, and describes the application of the methodologies to the manufacturing of four specific clean energy technologies.

The level 1 and 2 specification for parallel benchmark and a benchmark test of scalar-parallel computer SP2 based on the specifications

International Nuclear Information System (INIS)

Orii, Shigeo

1998-06-01

A benchmark specification for performance evaluation of parallel computers for numerical analysis is proposed. Level 1 benchmark, which is a conventional type benchmark using processing time, measures performance of computers running a code. Level 2 benchmark proposed in this report is to give the reason of the performance. As an example, scalar-parallel computer SP2 is evaluated with this benchmark specification in case of a molecular dynamics code. As a result, the main causes to suppress the parallel performance are maximum band width and start-up time of communication between nodes. Especially the start-up time is proportional not only to the number of processors but also to the number of particles. (author)

Benchmarking to improve the quality of cystic fibrosis care.

Science.gov (United States)

Schechter, Michael S

2012-11-01

Benchmarking involves the ascertainment of healthcare programs with most favorable outcomes as a means to identify and spread effective strategies for delivery of care. The recent interest in the development of patient registries for patients with cystic fibrosis (CF) has been fueled in part by an interest in using them to facilitate benchmarking. This review summarizes reports of how benchmarking has been operationalized in attempts to improve CF care. Although certain goals of benchmarking can be accomplished with an exclusive focus on registry data analysis, benchmarking programs in Germany and the United States have supplemented these data analyses with exploratory interactions and discussions to better understand successful approaches to care and encourage their spread throughout the care network. Benchmarking allows the discovery and facilitates the spread of effective approaches to care. It provides a pragmatic alternative to traditional research methods such as randomized controlled trials, providing insights into methods that optimize delivery of care and allowing judgments about the relative effectiveness of different therapeutic approaches.

Enhanced Dynamic Algorithm of Genome Sequence Alignments

OpenAIRE

Arabi E. keshk

2014-01-01

The merging of biology and computer science has created a new field called computational biology that explore the capacities of computers to gain knowledge from biological data, bioinformatics. Computational biology is rooted in life sciences as well as computers, information sciences, and technologies. The main problem in computational biology is sequence alignment that is a way of arranging the sequences of DNA, RNA or protein to identify the region of similarity and relationship between se...

Benchmarking and Regulation

DEFF Research Database (Denmark)

Agrell, Per J.; Bogetoft, Peter

. The application of benchmarking in regulation, however, requires specific steps in terms of data validation, model specification and outlier detection that are not systematically documented in open publications, leading to discussions about regulatory stability and economic feasibility of these techniques...

FastBLAST: homology relationships for millions of proteins.

Directory of Open Access Journals (Sweden)

Morgan N Price

Full Text Available BACKGROUND: All-versus-all BLAST, which searches for homologous pairs of sequences in a database of proteins, is used to identify potential orthologs, to find new protein families, and to provide rapid access to these homology relationships. As DNA sequencing accelerates and data sets grow, all-versus-all BLAST has become computationally demanding. METHODOLOGY/PRINCIPAL FINDINGS: We present FastBLAST, a heuristic replacement for all-versus-all BLAST that relies on alignments of proteins to known families, obtained from tools such as PSI-BLAST and HMMer. FastBLAST avoids most of the work of all-versus-all BLAST by taking advantage of these alignments and by clustering similar sequences. FastBLAST runs in two stages: the first stage identifies additional families and aligns them, and the second stage quickly identifies the homologs of a query sequence, based on the alignments of the families, before generating pairwise alignments. On 6.53 million proteins from the non-redundant Genbank database ("NR", FastBLAST identifies new families 25 times faster than all-versus-all BLAST. Once the first stage is completed, FastBLAST identifies homologs for the average query in less than 5 seconds (8.6 times faster than BLAST and gives nearly identical results. For hits above 70 bits, FastBLAST identifies 98% of the top 3,250 hits per query. CONCLUSIONS/SIGNIFICANCE: FastBLAST enables research groups that do not have supercomputers to analyze large protein sequence data sets. FastBLAST is open source software and is available at http://microbesonline.org/fastblast.

MaxAlign: maximizing usable data in an alignment

DEFF Research Database (Denmark)

Oliveira, Rodrigo Gouveia; Sackett, Peter Wad; Pedersen, Anders Gorm

2007-01-01

Align. In this paper we also introduce a new simple measure of tree similarity, Normalized Symmetric Similarity (NSS) that we consider useful for comparing tree topologies. CONCLUSION: We demonstrate how MaxAlign is helpful in detecting misaligned or defective sequences without requiring manual inspection. We also...

Benchmarking multi-dimensional large strain consolidation analyses

International Nuclear Information System (INIS)

Priestley, D.; Fredlund, M.D.; Van Zyl, D.

2010-01-01

Analyzing the consolidation of tailings slurries and dredged fills requires a more extensive formulation than is used for common (small strain) consolidation problems. Large strain consolidation theories have traditionally been limited to 1-D formulations. SoilVision Systems has developed the capacity to analyze large strain consolidation problems in 2 and 3-D. The benchmarking of such formulations is not a trivial task. This paper presents several examples of modeling large strain consolidation in the beta versions of the new software. These examples were taken from the literature and were used to benchmark the large strain formulation used by the new software. The benchmarks reported here are: a comparison to the consolidation software application CONDES0, Townsend's Scenario B and a multi-dimensional analysis of long-term column tests performed on oil sands tailings. All three of these benchmarks were attained using the SVOffice suite. (author)

Aligning for Innovation - Alignment Strategy to Drive Innovation

Science.gov (United States)

Johnson, Hurel; Teltschik, David; Bussey, Horace, Jr.; Moy, James

2010-01-01

With the sudden need for innovation that will help the country achieve its long-term space exploration objectives, the question of whether NASA is aligned effectively to drive the innovation that it so desperately needs to take space exploration to the next level should be entertained. Authors such as Robert Kaplan and David North have noted that companies that use a formal system for implementing strategy consistently outperform their peers. They have outlined a six-stage management systems model for implementing strategy, which includes the aligning of the organization towards its objectives. This involves the alignment of the organization from the top down. This presentation will explore the impacts of existing U.S. industrial policy on technological innovation; assess the current NASA organizational alignment and its impacts on driving technological innovation; and finally suggest an alternative approach that may drive the innovation needed to take the world to the next level of space exploration, with NASA truly leading the way.

JENDL-4.0 benchmarking for fission reactor applications

International Nuclear Information System (INIS)

Chiba, Go; Okumura, Keisuke; Sugino, Kazuteru; Nagaya, Yasunobu; Yokoyama, Kenji; Kugo, Teruhiko; Ishikawa, Makoto; Okajima, Shigeaki

2011-01-01

Benchmark testing for the newly developed Japanese evaluated nuclear data library JENDL-4.0 is carried out by using a huge amount of integral data. Benchmark calculations are performed with a continuous-energy Monte Carlo code and with the deterministic procedure, which has been developed for fast reactor analyses in Japan. Through the present benchmark testing using a wide range of benchmark data, significant improvement in the performance of JENDL-4.0 for fission reactor applications is clearly demonstrated in comparison with the former library JENDL-3.3. Much more accurate and reliable prediction for neutronic parameters for both thermal and fast reactors becomes possible by using the library JENDL-4.0. (author)

An unbiased method to build benchmarking sets for ligand-based virtual screening and its application to GPCRs.

Science.gov (United States)

Xia, Jie; Jin, Hongwei; Liu, Zhenming; Zhang, Liangren; Wang, Xiang Simon

2014-05-27

Benchmarking data sets have become common in recent years for the purpose of virtual screening, though the main focus had been placed on the structure-based virtual screening (SBVS) approaches. Due to the lack of crystal structures, there is great need for unbiased benchmarking sets to evaluate various ligand-based virtual screening (LBVS) methods for important drug targets such as G protein-coupled receptors (GPCRs). To date these ready-to-apply data sets for LBVS are fairly limited, and the direct usage of benchmarking sets designed for SBVS could bring the biases to the evaluation of LBVS. Herein, we propose an unbiased method to build benchmarking sets for LBVS and validate it on a multitude of GPCRs targets. To be more specific, our methods can (1) ensure chemical diversity of ligands, (2) maintain the physicochemical similarity between ligands and decoys, (3) make the decoys dissimilar in chemical topology to all ligands to avoid false negatives, and (4) maximize spatial random distribution of ligands and decoys. We evaluated the quality of our Unbiased Ligand Set (ULS) and Unbiased Decoy Set (UDS) using three common LBVS approaches, with Leave-One-Out (LOO) Cross-Validation (CV) and a metric of average AUC of the ROC curves. Our method has greatly reduced the "artificial enrichment" and "analogue bias" of a published GPCRs benchmarking set, i.e., GPCR Ligand Library (GLL)/GPCR Decoy Database (GDD). In addition, we addressed an important issue about the ratio of decoys per ligand and found that for a range of 30 to 100 it does not affect the quality of the benchmarking set, so we kept the original ratio of 39 from the GLL/GDD.

Benchmark problems for numerical implementations of phase field models

International Nuclear Information System (INIS)

Jokisaari, A. M.; Voorhees, P. W.; Guyer, J. E.; Warren, J.; Heinonen, O. G.

2016-01-01

Here, we present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative.

Improving model construction of profile HMMs for remote homology detection through structural alignment

Directory of Open Access Journals (Sweden)

Zaverucha Gerson

2007-11-01

Full Text Available Abstract Background Remote homology detection is a challenging problem in Bioinformatics. Arguably, profile Hidden Markov Models (pHMMs are one of the most successful approaches in addressing this important problem. pHMM packages present a relatively small computational cost, and perform particularly well at recognizing remote homologies. This raises the question of whether structural alignments could impact the performance of pHMMs trained from proteins in the Twilight Zone, as structural alignments are often more accurate than sequence alignments at identifying motifs and functional residues. Next, we assess the impact of using structural alignments in pHMM performance. Results We used the SCOP database to perform our experiments. Structural alignments were obtained using the 3DCOFFEE and MAMMOTH-mult tools; sequence alignments were obtained using CLUSTALW, TCOFFEE, MAFFT and PROBCONS. We performed leave-one-family-out cross-validation over super-families. Performance was evaluated through ROC curves and paired two tailed t-test. Conclusion We observed that pHMMs derived from structural alignments performed significantly better than pHMMs derived from sequence alignment in low-identity regions, mainly below 20%. We believe this is because structural alignment tools are better at focusing on the important patterns that are more often conserved through evolution, resulting in higher quality pHMMs. On the other hand, sensitivity of these tools is still quite low for these low-identity regions. Our results suggest a number of possible directions for improvements in this area.

Improving model construction of profile HMMs for remote homology detection through structural alignment.

Science.gov (United States)

Bernardes, Juliana S; Dávila, Alberto M R; Costa, Vítor S; Zaverucha, Gerson

2007-11-09

Remote homology detection is a challenging problem in Bioinformatics. Arguably, profile Hidden Markov Models (pHMMs) are one of the most successful approaches in addressing this important problem. pHMM packages present a relatively small computational cost, and perform particularly well at recognizing remote homologies. This raises the question of whether structural alignments could impact the performance of pHMMs trained from proteins in the Twilight Zone, as structural alignments are often more accurate than sequence alignments at identifying motifs and functional residues. Next, we assess the impact of using structural alignments in pHMM performance. We used the SCOP database to perform our experiments. Structural alignments were obtained using the 3DCOFFEE and MAMMOTH-mult tools; sequence alignments were obtained using CLUSTALW, TCOFFEE, MAFFT and PROBCONS. We performed leave-one-family-out cross-validation over super-families. Performance was evaluated through ROC curves and paired two tailed t-test. We observed that pHMMs derived from structural alignments performed significantly better than pHMMs derived from sequence alignment in low-identity regions, mainly below 20%. We believe this is because structural alignment tools are better at focusing on the important patterns that are more often conserved through evolution, resulting in higher quality pHMMs. On the other hand, sensitivity of these tools is still quite low for these low-identity regions. Our results suggest a number of possible directions for improvements in this area.

Distant relationships amongst protein domains

Indian Academy of Sciences (India)

ncbs

Homologous sequences of individual superfamily members are aligned and amino acid exchanges at individual positions were scored for conservation. Step – 1. Identification of structural motifs. Page 7. Alignment with Homologues. Page 8. il8 like proteins. 0. 50. 100. 150. 200. 250. 1. 6. 11. 16. 21. 26. 31. 36. 41. 46. 51.

A 3D stylized half-core CANDU benchmark problem

International Nuclear Information System (INIS)

Pounders, Justin M.; Rahnema, Farzad; Serghiuta, Dumitru; Tholammakkil, John

2011-01-01

A 3D stylized half-core Canadian deuterium uranium (CANDU) reactor benchmark problem is presented. The benchmark problem is comprised of a heterogeneous lattice of 37-element natural uranium fuel bundles, heavy water moderated, heavy water cooled, with adjuster rods included as reactivity control devices. Furthermore, a 2-group macroscopic cross section library has been developed for the problem to increase the utility of this benchmark for full-core deterministic transport methods development. Monte Carlo results are presented for the benchmark problem in cooled, checkerboard void, and full coolant void configurations.

Control rod housing alignment

International Nuclear Information System (INIS)

Dixon, R.C.; Deaver, G.A.; Punches, J.R.; Singleton, G.E.; Erbes, J.G.; Offer, H.P.

1990-01-01

This patent describes a process for measuring the vertical alignment between a hole in a core plate and the top of a corresponding control rod drive housing within a boiling water reactor. It comprises: providing an alignment apparatus. The alignment apparatus including a lower end for fitting to the top of the control rod drive housing; an upper end for fitting to the aperture in the core plate, and a leveling means attached to the alignment apparatus to read out the difference in angularity with respect to gravity, and alignment pin registering means for registering to the alignment pin on the core plate; lowering the alignment device on a depending support through a lattice position in the top guide through the hole in the core plate down into registered contact with the top of the control rod drive housing; registering the upper end to the sides of the hole in the core plate; registering the alignment pin registering means to an alignment pin on the core plate to impart to the alignment device the required angularity; and reading out the angle of the control rod drive housing with respect to the hole in the core plate through the leveling devices whereby the angularity of the top of the control rod drive housing with respect to the hole in the core plate can be determined

Optimization of bicelle lipid composition and temperature for EPR spectroscopy of aligned membranes.

Science.gov (United States)

McCaffrey, Jesse E; James, Zachary M; Thomas, David D

2015-01-01

We have optimized the magnetic alignment of phospholipid bilayered micelles (bicelles) for EPR spectroscopy, by varying lipid composition and temperature. Bicelles have been extensively used in NMR spectroscopy for several decades, in order to obtain aligned samples in a near-native membrane environment and take advantage of the intrinsic sensitivity of magnetic resonance to molecular orientation. Recently, bicelles have also seen increasing use in EPR, which offers superior sensitivity and orientational resolution. However, the low magnetic field strength (less than 1 T) of most conventional EPR spectrometers results in homogeneously oriented bicelles only at a temperature well above physiological. To optimize bicelle composition for magnetic alignment at reduced temperature, we prepared bicelles containing varying ratios of saturated (DMPC) and unsaturated (POPC) phospholipids, using EPR spectra of a spin-labeled fatty acid to assess alignment as a function of lipid composition and temperature. Spectral analysis showed that bicelles containing an equimolar mixture of DMPC and POPC homogeneously align at 298 K, 20 K lower than conventional DMPC-only bicelles. It is now possible to perform EPR studies of membrane protein structure and dynamics in well-aligned bicelles at physiological temperatures and below. Copyright © 2014 Elsevier Inc. All rights reserved.

International handbook of evaluated criticality safety benchmark experiments

International Nuclear Information System (INIS)

2010-01-01

The Criticality Safety Benchmark Evaluation Project (CSBEP) was initiated in October of 1992 by the United States Department of Energy. The project quickly became an international effort as scientists from other interested countries became involved. The International Criticality Safety Benchmark Evaluation Project (ICSBEP) became an official activity of the Organization for Economic Cooperation and Development - Nuclear Energy Agency (OECD-NEA) in 1995. This handbook contains criticality safety benchmark specifications that have been derived from experiments performed at various nuclear critical facilities around the world. The benchmark specifications are intended for use by criticality safety engineers to validate calculational techniques used to establish minimum subcritical margins for operations with fissile material and to determine criticality alarm requirement and placement. Many of the specifications are also useful for nuclear data testing. Example calculations are presented; however, these calculations do not constitute a validation of the codes or cross section data. The evaluated criticality safety benchmark data are given in nine volumes. These volumes span over 55,000 pages and contain 516 evaluations with benchmark specifications for 4,405 critical, near critical, or subcritical configurations, 24 criticality alarm placement / shielding configurations with multiple dose points for each, and 200 configurations that have been categorized as fundamental physics measurements that are relevant to criticality safety applications. Experiments that are found unacceptable for use as criticality safety benchmark experiments are discussed in these evaluations; however, benchmark specifications are not derived for such experiments (in some cases models are provided in an appendix). Approximately 770 experimental configurations are categorized as unacceptable for use as criticality safety benchmark experiments. Additional evaluations are in progress and will be

Repeated Results Analysis for Middleware Regression Benchmarking

Czech Academy of Sciences Publication Activity Database

Bulej, Lubomír; Kalibera, T.; Tůma, P.

2005-01-01

Roč. 60, - (2005), s. 345-358 ISSN 0166-5316 R&D Projects: GA ČR GA102/03/0672 Institutional research plan: CEZ:AV0Z10300504 Keywords : middleware benchmarking * regression benchmarking * regression testing Subject RIV: JD - Computer Applications, Robotics Impact factor: 0.756, year: 2005

MUON DETECTORS: ALIGNMENT

CERN Multimedia

G. Gomez

2012-01-01

  A new muon alignment has been produced for 2012 A+B data reconstruction. It uses the latest Tracker alignment and single-muon data samples to align both DTs and CSCs. Physics validation has been performed and shows a modest improvement in stand-alone muon momentum resolution in the barrel, where the alignment is essentially unchanged from the previous version. The reference-target track-based algorithm using only collision muons is employed for the first time to align the CSCs, and a substantial improvement in resolution is observed in the endcap and overlap regions for stand-alone muons. This new alignment is undergoing the approval process and is expected to be deployed as part of a new global tag in the beginning of December. The pT dependence of the φ-bias in curvature observed in Monte Carlo was traced to a relative vertical misalignment between the Tracker and barrel muon systems. Moving the barrel as a whole to match the Tracker cures this pT dependence, leaving only the &phi...