On sufficient statistics of least-squares superposition of vector sets.

PubMed

Konagurthu, Arun S; Kasarapu, Parthan; Allison, Lloyd; Collier, James H; Lesk, Arthur M

2015-06-01

The problem of superposition of two corresponding vector sets by minimizing their sum-of-squares error under orthogonal transformation is a fundamental task in many areas of science, notably structural molecular biology. This problem can be solved exactly using an algorithm whose time complexity grows linearly with the number of correspondences. This efficient solution has facilitated the widespread use of the superposition task, particularly in studies involving macromolecular structures. This article formally derives a set of sufficient statistics for the least-squares superposition problem. These statistics are additive. This permits a highly efficient (constant time) computation of superpositions (and sufficient statistics) of vector sets that are composed from its constituent vector sets under addition or deletion operation, where the sufficient statistics of the constituent sets are already known (that is, the constituent vector sets have been previously superposed). This results in a drastic improvement in the run time of the methods that commonly superpose vector sets under addition or deletion operations, where previously these operations were carried out ab initio (ignoring the sufficient statistics). We experimentally demonstrate the improvement our work offers in the context of protein structural alignment programs that assemble a reliable structural alignment from well-fitting (substructural) fragment pairs. A C++ library for this task is available online under an open-source license.

The CAD-score web server: contact area-based comparison of structures and interfaces of proteins, nucleic acids and their complexes.

PubMed

Olechnovič, Kliment; Venclovas, Ceslovas

2014-07-01

The Contact Area Difference score (CAD-score) web server provides a universal framework to compute and analyze discrepancies between different 3D structures of the same biological macromolecule or complex. The server accepts both single-subunit and multi-subunit structures and can handle all the major types of macromolecules (proteins, RNA, DNA and their complexes). It can perform numerical comparison of both structures and interfaces. In addition to entire structures and interfaces, the server can assess user-defined subsets. The CAD-score server performs both global and local numerical evaluations of structural differences between structures or interfaces. The results can be explored interactively using sortable tables of global scores, profiles of local errors, superimposed contact maps and 3D structure visualization. The web server could be used for tasks such as comparison of models with the native (reference) structure, comparison of X-ray structures of the same macromolecule obtained in different states (e.g. with and without a bound ligand), analysis of nuclear magnetic resonance (NMR) structural ensemble or structures obtained in the course of molecular dynamics simulation. The web server is freely accessible at: http://www.ibt.lt/bioinformatics/cad-score. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

R3D Align web server for global nucleotide to nucleotide alignments of RNA 3D structures.

PubMed

Rahrig, Ryan R; Petrov, Anton I; Leontis, Neocles B; Zirbel, Craig L

2013-07-01

The R3D Align web server provides online access to 'RNA 3D Align' (R3D Align), a method for producing accurate nucleotide-level structural alignments of RNA 3D structures. The web server provides a streamlined and intuitive interface, input data validation and output that is more extensive and easier to read and interpret than related servers. The R3D Align web server offers a unique Gallery of Featured Alignments, providing immediate access to pre-computed alignments of large RNA 3D structures, including all ribosomal RNAs, as well as guidance on effective use of the server and interpretation of the output. By accessing the non-redundant lists of RNA 3D structures provided by the Bowling Green State University RNA group, R3D Align connects users to structure files in the same equivalence class and the best-modeled representative structure from each group. The R3D Align web server is freely accessible at http://rna.bgsu.edu/r3dalign/.

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

PubMed

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.

Evaluation of Class II treatment by cephalometric regional superpositions versus conventional measurements.

PubMed

Efstratiadis, Stella; Baumrind, Sheldon; Shofer, Frances; Jacobsson-Hunt, Ulla; Laster, Larry; Ghafari, Joseph

2005-11-01

The aims of this study were (1) to evaluate cephalometric changes in subjects with Class II Division 1 malocclusion who were treated with headgear (HG) or Fränkel function regulator (FR) and (2) to compare findings from regional superpositions of cephalometric structures with those from conventional cephalometric measurements. Cephalographs were taken at baseline, after 1 year, and after 2 years of 65 children enrolled in a prospective randomized clinical trial. The spatial location of the landmarks derived from regional superpositions was evaluated in a coordinate system oriented on natural head position. The superpositions included the best anatomic fit of the anterior cranial base, maxillary base, and mandibular structures. Both the HG and the FR were effective in correcting the distoclusion, and they generated enhanced differential growth between the jaws. Differences between cranial and maxillary superpositions regarding mandibular displacement (Point B, pogonion, gnathion, menton) were noted: the HG had a more horizontal vector on maxillary superposition that was also greater (.0001 < P < .05) than the horizontal displacement observed with the FR. This discrepancy appeared to be related to (1) the clockwise (backward) rotation of the palatal and mandibular planes observed with the HG; the palatal plane's rotation, which was transferred through the occlusion to the mandibular plane, was factored out on maxillary superposition; and (2) the interaction between the inclination of the maxillary incisors and the forward movement of the mandible during growth. Findings from superpositions agreed with conventional angular and linear measurements regarding the basic conclusions for the primary effects of HG and FR. However, the results suggest that inferences of mandibular displacement are more reliable from maxillary than cranial superposition when evaluating occlusal changes during treatment.

Objective identification of residue ranges for the superposition of protein structures

PubMed Central

2011-01-01

Background The automation of objectively selecting amino acid residue ranges for structure superpositions is important for meaningful and consistent protein structure analyses. So far there is no widely-used standard for choosing these residue ranges for experimentally determined protein structures, where the manual selection of residue ranges or the use of suboptimal criteria remain commonplace. Results We present an automated and objective method for finding amino acid residue ranges for the superposition and analysis of protein structures, in particular for structure bundles resulting from NMR structure calculations. The method is implemented in an algorithm, CYRANGE, that yields, without protein-specific parameter adjustment, appropriate residue ranges in most commonly occurring situations, including low-precision structure bundles, multi-domain proteins, symmetric multimers, and protein complexes. Residue ranges are chosen to comprise as many residues of a protein domain that increasing their number would lead to a steep rise in the RMSD value. Residue ranges are determined by first clustering residues into domains based on the distance variance matrix, and then refining for each domain the initial choice of residues by excluding residues one by one until the relative decrease of the RMSD value becomes insignificant. A penalty for the opening of gaps favours contiguous residue ranges in order to obtain a result that is as simple as possible, but not simpler. Results are given for a set of 37 proteins and compared with those of commonly used protein structure validation packages. We also provide residue ranges for 6351 NMR structures in the Protein Data Bank. Conclusions The CYRANGE method is capable of automatically determining residue ranges for the superposition of protein structure bundles for a large variety of protein structures. The method correctly identifies ordered regions. Global structure superpositions based on the CYRANGE residue ranges allow a clear presentation of the structure, and unnecessary small gaps within the selected ranges are absent. In the majority of cases, the residue ranges from CYRANGE contain fewer gaps and cover considerably larger parts of the sequence than those from other methods without significantly increasing the RMSD values. CYRANGE thus provides an objective and automatic method for standardizing the choice of residue ranges for the superposition of protein structures. PMID:21592348

Enhanced delegated computing using coherence

NASA Astrophysics Data System (ADS)

Barz, Stefanie; Dunjko, Vedran; Schlederer, Florian; Moore, Merritt; Kashefi, Elham; Walmsley, Ian A.

2016-03-01

A longstanding question is whether it is possible to delegate computational tasks securely—such that neither the computation nor the data is revealed to the server. Recently, both a classical and a quantum solution to this problem were found [C. Gentry, in Proceedings of the 41st Annual ACM Symposium on the Theory of Computing (Association for Computing Machinery, New York, 2009), pp. 167-178; A. Broadbent, J. Fitzsimons, and E. Kashefi, in Proceedings of the 50th Annual Symposium on Foundations of Computer Science (IEEE Computer Society, Los Alamitos, CA, 2009), pp. 517-526]. Here, we study the first step towards the interplay between classical and quantum approaches and show how coherence can be used as a tool for secure delegated classical computation. We show that a client with limited computational capacity—restricted to an XOR gate—can perform universal classical computation by manipulating information carriers that may occupy superpositions of two states. Using single photonic qubits or coherent light, we experimentally implement secure delegated classical computations between an independent client and a server, which are installed in two different laboratories and separated by 50 m . The server has access to the light sources and measurement devices, whereas the client may use only a restricted set of passive optical devices to manipulate the information-carrying light beams. Thus, our work highlights how minimal quantum and classical resources can be combined and exploited for classical computing.

ProTSAV: A protein tertiary structure analysis and validation server.

PubMed

Singh, Ankita; Kaushik, Rahul; Mishra, Avinash; Shanker, Asheesh; Jayaram, B

2016-01-01

Quality assessment of predicted model structures of proteins is as important as the protein tertiary structure prediction. A highly efficient quality assessment of predicted model structures directs further research on function. Here we present a new server ProTSAV, capable of evaluating predicted model structures based on some popular online servers and standalone tools. ProTSAV furnishes the user with a single quality score in case of individual protein structure along with a graphical representation and ranking in case of multiple protein structure assessment. The server is validated on ~64,446 protein structures including experimental structures from RCSB and predicted model structures for CASP targets and from public decoy sets. ProTSAV succeeds in predicting quality of protein structures with a specificity of 100% and a sensitivity of 98% on experimentally solved structures and achieves a specificity of 88%and a sensitivity of 91% on predicted protein structures of CASP11 targets under 2Å.The server overcomes the limitations of any single server/method and is seen to be robust in helping in quality assessment. ProTSAV is freely available at http://www.scfbio-iitd.res.in/software/proteomics/protsav.jsp. Copyright © 2015 Elsevier B.V. All rights reserved.

Homogeneous partial differential equations for superpositions of indeterminate functions of several variables

NASA Astrophysics Data System (ADS)

Asai, Kazuto

2009-02-01

We determine essentially all partial differential equations satisfied by superpositions of tree type and of a further special type. These equations represent necessary and sufficient conditions for an analytic function to be locally expressible as an analytic superposition of the type indicated. The representability of a real analytic function by a superposition of this type is independent of whether that superposition involves real-analytic functions or C^{\\rho}-functions, where the constant \\rho is determined by the structure of the superposition. We also prove that the function u defined by u^n=xu^a+yu^b+zu^c+1 is generally non-representable in any real (resp. complex) domain as f\\bigl(g(x,y),h(y,z)\\bigr) with twice differentiable f and differentiable g, h (resp. analytic f, g, h).

Classification of ligand molecules in PDB with graph match-based structural superposition.

PubMed

Shionyu-Mitsuyama, Clara; Hijikata, Atsushi; Tsuji, Toshiyuki; Shirai, Tsuyoshi

2016-12-01

The fast heuristic graph match algorithm for small molecules, COMPLIG, was improved by adding a structural superposition process to verify the atom-atom matching. The modified method was used to classify the small molecule ligands in the Protein Data Bank (PDB) by their three-dimensional structures, and 16,660 types of ligands in the PDB were classified into 7561 clusters. In contrast, a classification by a previous method (without structure superposition) generated 3371 clusters from the same ligand set. The characteristic feature in the current classification system is the increased number of singleton clusters, which contained only one ligand molecule in a cluster. Inspections of the singletons in the current classification system but not in the previous one implied that the major factors for the isolation were differences in chirality, cyclic conformations, separation of substructures, and bond length. Comparisons between current and previous classification systems revealed that the superposition-based classification was effective in clustering functionally related ligands, such as drugs targeted to specific biological processes, owing to the strictness of the atom-atom matching.

MCTBI: a web server for predicting metal ion effects in RNA structures.

PubMed

Sun, Li-Zhen; Zhang, Jing-Xiang; Chen, Shi-Jie

2017-08-01

Metal ions play critical roles in RNA structure and function. However, web servers and software packages for predicting ion effects in RNA structures are notably scarce. Furthermore, the existing web servers and software packages mainly neglect ion correlation and fluctuation effects, which are potentially important for RNAs. We here report a new web server, the MCTBI server (http://rna.physics.missouri.edu/MCTBI), for the prediction of ion effects for RNA structures. This server is based on the recently developed MCTBI, a model that can account for ion correlation and fluctuation effects for nucleic acid structures and can provide improved predictions for the effects of metal ions, especially for multivalent ions such as Mg 2+ effects, as shown by extensive theory-experiment test results. The MCTBI web server predicts metal ion binding fractions, the most probable bound ion distribution, the electrostatic free energy of the system, and the free energy components. The results provide mechanistic insights into the role of metal ions in RNA structure formation and folding stability, which is important for understanding RNA functions and the rational design of RNA structures. © 2017 Sun et al.; Published by Cold Spring Harbor Laboratory Press for the RNA Society.

Litigated Metal Clusters - Structures, Energy and Reactivity

DTIC Science & Technology

2016-04-01

projection superposition approximation ( PSA ) algorithm through a more careful consideration of how to calculate cross sections for elongated molecules...superposition approximation ( PSA ) is now complete. We have made it available free of charge to the scientific community on a dedicated website at UCSB. We...by AFOSR. We continued to improve the projection superposition approximation ( PSA ) algorithm through a more careful consideration of how to calculate

RNAiFold: a web server for RNA inverse folding and molecular design.

PubMed

Garcia-Martin, Juan Antonio; Clote, Peter; Dotu, Ivan

2013-07-01

Synthetic biology and nanotechnology are poised to make revolutionary contributions to the 21st century. In this article, we describe a new web server to support in silico RNA molecular design. Given an input target RNA secondary structure, together with optional constraints, such as requiring GC-content to lie within a certain range, requiring the number of strong (GC), weak (AU) and wobble (GU) base pairs to lie in a certain range, the RNAiFold web server determines one or more RNA sequences, whose minimum free-energy secondary structure is the target structure. RNAiFold provides access to two servers: RNA-CPdesign, which applies constraint programming, and RNA-LNSdesign, which applies the large neighborhood search heuristic; hence, it is suitable for larger input structures. Both servers can also solve the RNA inverse hybridization problem, i.e. given a representation of the desired hybridization structure, RNAiFold returns two sequences, whose minimum free-energy hybridization is the input target structure. The web server is publicly accessible at http://bioinformatics.bc.edu/clotelab/RNAiFold, which provides access to two specialized servers: RNA-CPdesign and RNA-LNSdesign. Source code for the underlying algorithms, implemented in COMET and supported on linux, can be downloaded at the server website.

Measurement of Energy Performances for General-Structured Servers

NASA Astrophysics Data System (ADS)

Liu, Ren; Chen, Lili; Li, Pengcheng; Liu, Meng; Chen, Haihong

2017-11-01

Energy consumption of servers in data centers increases rapidly along with the wide application of Internet and connected devices. To improve the energy efficiency of servers, voluntary or mandatory energy efficiency programs for servers, including voluntary label program or mandatory energy performance standards have been adopted or being prepared in the US, EU and China. However, the energy performance of servers and testing methods of servers are not well defined. This paper presents matrices to measure the energy performances of general-structured servers. The impacts of various components of servers on their energy performances are also analyzed. Based on a set of normalized workload, the author proposes a standard method for testing energy efficiency of servers. Pilot tests are conducted to assess the energy performance testing methods of servers. The findings of the tests are discussed in the paper.

GPU-Based Point Cloud Superpositioning for Structural Comparisons of Protein Binding Sites.

PubMed

Leinweber, Matthias; Fober, Thomas; Freisleben, Bernd

2018-01-01

In this paper, we present a novel approach to solve the labeled point cloud superpositioning problem for performing structural comparisons of protein binding sites. The solution is based on a parallel evolution strategy that operates on large populations and runs on GPU hardware. The proposed evolution strategy reduces the likelihood of getting stuck in a local optimum of the multimodal real-valued optimization problem represented by labeled point cloud superpositioning. The performance of the GPU-based parallel evolution strategy is compared to a previously proposed CPU-based sequential approach for labeled point cloud superpositioning, indicating that the GPU-based parallel evolution strategy leads to qualitatively better results and significantly shorter runtimes, with speed improvements of up to a factor of 1,500 for large populations. Binary classification tests based on the ATP, NADH, and FAD protein subsets of CavBase, a database containing putative binding sites, show average classification rate improvements from about 92 percent (CPU) to 96 percent (GPU). Further experiments indicate that the proposed GPU-based labeled point cloud superpositioning approach can be superior to traditional protein comparison approaches based on sequence alignments.

Optimal Superpositioning of Flexible Molecule Ensembles

PubMed Central

Gapsys, Vytautas; de Groot, Bert L.

2013-01-01

Analysis of the internal dynamics of a biological molecule requires the successful removal of overall translation and rotation. Particularly for flexible or intrinsically disordered peptides, this is a challenging task due to the absence of a well-defined reference structure that could be used for superpositioning. In this work, we started the analysis with a widely known formulation of an objective for the problem of superimposing a set of multiple molecules as variance minimization over an ensemble. A negative effect of this superpositioning method is the introduction of ambiguous rotations, where different rotation matrices may be applied to structurally similar molecules. We developed two algorithms to resolve the suboptimal rotations. The first approach minimizes the variance together with the distance of a structure to a preceding molecule in the ensemble. The second algorithm seeks for minimal variance together with the distance to the nearest neighbors of each structure. The newly developed methods were applied to molecular-dynamics trajectories and normal-mode ensembles of the Aβ peptide, RS peptide, and lysozyme. These new (to our knowledge) superpositioning methods combine the benefits of variance and distance between nearest-neighbor(s) minimization, providing a solution for the analysis of intrinsic motions of flexible molecules and resolving ambiguous rotations. PMID:23332072

Vfold: a web server for RNA structure and folding thermodynamics prediction.

PubMed

Xu, Xiaojun; Zhao, Peinan; Chen, Shi-Jie

2014-01-01

The ever increasing discovery of non-coding RNAs leads to unprecedented demand for the accurate modeling of RNA folding, including the predictions of two-dimensional (base pair) and three-dimensional all-atom structures and folding stabilities. Accurate modeling of RNA structure and stability has far-reaching impact on our understanding of RNA functions in human health and our ability to design RNA-based therapeutic strategies. The Vfold server offers a web interface to predict (a) RNA two-dimensional structure from the nucleotide sequence, (b) three-dimensional structure from the two-dimensional structure and the sequence, and (c) folding thermodynamics (heat capacity melting curve) from the sequence. To predict the two-dimensional structure (base pairs), the server generates an ensemble of structures, including loop structures with the different intra-loop mismatches, and evaluates the free energies using the experimental parameters for the base stacks and the loop entropy parameters given by a coarse-grained RNA folding model (the Vfold model) for the loops. To predict the three-dimensional structure, the server assembles the motif scaffolds using structure templates extracted from the known PDB structures and refines the structure using all-atom energy minimization. The Vfold-based web server provides a user friendly tool for the prediction of RNA structure and stability. The web server and the source codes are freely accessible for public use at "http://rna.physics.missouri.edu".

3Drefine: an interactive web server for efficient protein structure refinement

PubMed Central

Bhattacharya, Debswapna; Nowotny, Jackson; Cao, Renzhi; Cheng, Jianlin

2016-01-01

3Drefine is an interactive web server for consistent and computationally efficient protein structure refinement with the capability to perform web-based statistical and visual analysis. The 3Drefine refinement protocol utilizes iterative optimization of hydrogen bonding network combined with atomic-level energy minimization on the optimized model using a composite physics and knowledge-based force fields for efficient protein structure refinement. The method has been extensively evaluated on blind CASP experiments as well as on large-scale and diverse benchmark datasets and exhibits consistent improvement over the initial structure in both global and local structural quality measures. The 3Drefine web server allows for convenient protein structure refinement through a text or file input submission, email notification, provided example submission and is freely available without any registration requirement. The server also provides comprehensive analysis of submissions through various energy and statistical feedback and interactive visualization of multiple refined models through the JSmol applet that is equipped with numerous protein model analysis tools. The web server has been extensively tested and used by many users. As a result, the 3Drefine web server conveniently provides a useful tool easily accessible to the community. The 3Drefine web server has been made publicly available at the URL: http://sysbio.rnet.missouri.edu/3Drefine/. PMID:27131371

ProBiS-2012: web server and web services for detection of structurally similar binding sites in proteins.

PubMed

Konc, Janez; Janezic, Dusanka

2012-07-01

The ProBiS web server is a web server for detection of structurally similar binding sites in the PDB and for local pairwise alignment of protein structures. In this article, we present a new version of the ProBiS web server that is 10 times faster than earlier versions, due to the efficient parallelization of the ProBiS algorithm, which now allows significantly faster comparison of a protein query against the PDB and reduces the calculation time for scanning the entire PDB from hours to minutes. It also features new web services, and an improved user interface. In addition, the new web server is united with the ProBiS-Database and thus provides instant access to pre-calculated protein similarity profiles for over 29 000 non-redundant protein structures. The ProBiS web server is particularly adept at detection of secondary binding sites in proteins. It is freely available at http://probis.cmm.ki.si/old-version, and the new ProBiS web server is at http://probis.cmm.ki.si.

ProBiS-2012: web server and web services for detection of structurally similar binding sites in proteins

PubMed Central

Konc, Janez; Janežič, Dušanka

2012-01-01

The ProBiS web server is a web server for detection of structurally similar binding sites in the PDB and for local pairwise alignment of protein structures. In this article, we present a new version of the ProBiS web server that is 10 times faster than earlier versions, due to the efficient parallelization of the ProBiS algorithm, which now allows significantly faster comparison of a protein query against the PDB and reduces the calculation time for scanning the entire PDB from hours to minutes. It also features new web services, and an improved user interface. In addition, the new web server is united with the ProBiS-Database and thus provides instant access to pre-calculated protein similarity profiles for over 29 000 non-redundant protein structures. The ProBiS web server is particularly adept at detection of secondary binding sites in proteins. It is freely available at http://probis.cmm.ki.si/old-version, and the new ProBiS web server is at http://probis.cmm.ki.si. PMID:22600737

Structural analysis of β-prism lectin from Colocasia esculenta (L.) S chott.

PubMed

Vajravijayan, S; Pletnev, S; Pletnev, V Z; Nandhagopal, N; Gunasekaran, K

2016-10-01

The Mannose-binding β-Prism Colocasia esculenta lectin (β-PCL) was purified from tubers using ion exchange chromatography. The purified β-PCL appeared as a single band of ∼12kDa on SDS-PAGE. β-PCL crystallizes in trigonal space group P3121 and diffracted to a resolution of 2.1Å. The structure was solved using Molecular replacement using Crocus vernus lectin (PDB: 3MEZ) as a model. From the final refined model to an R-factor of 16.5% and an Rfree of 20.4%, it has been observed that the biological unit consists of two β-Prism domains augmented through C-terminals swap over to form one of faces for each domain. Cα superposition of individual domains of β-PCL with individual domains of other related structures and superposition of whole protein structures were carried out. The higher RMS deviation for the superposition of whole structures suggest that β-prism domains assume different orientation in each structure. Copyright © 2016 Elsevier B.V. All rights reserved.

UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics.

PubMed

Czaplewski, Cezary; Karczynska, Agnieszka; Sieradzan, Adam K; Liwo, Adam

2018-04-30

A server implementation of the UNRES package (http://www.unres.pl) for coarse-grained simulations of protein structures with the physics-based UNRES model, coined a name UNRES server, is presented. In contrast to most of the protein coarse-grained models, owing to its physics-based origin, the UNRES force field can be used in simulations, including those aimed at protein-structure prediction, without ancillary information from structural databases; however, the implementation includes the possibility of using restraints. Local energy minimization, canonical molecular dynamics simulations, replica exchange and multiplexed replica exchange molecular dynamics simulations can be run with the current UNRES server; the latter are suitable for protein-structure prediction. The user-supplied input includes protein sequence and, optionally, restraints from secondary-structure prediction or small x-ray scattering data, and simulation type and parameters which are selected or typed in. Oligomeric proteins, as well as those containing D-amino-acid residues and disulfide links can be treated. The output is displayed graphically (minimized structures, trajectories, final models, analysis of trajectory/ensembles); however, all output files can be downloaded by the user. The UNRES server can be freely accessed at http://unres-server.chem.ug.edu.pl.

PREFMD: a web server for protein structure refinement via molecular dynamics simulations.

PubMed

Heo, Lim; Feig, Michael

2018-03-15

Refinement of protein structure models is a long-standing problem in structural bioinformatics. Molecular dynamics-based methods have emerged as an avenue to achieve consistent refinement. The PREFMD web server implements an optimized protocol based on the method successfully tested in CASP11. Validation with recent CASP refinement targets shows consistent and more significant improvement in global structure accuracy over other state-of-the-art servers. PREFMD is freely available as a web server at http://feiglab.org/prefmd. Scripts for running PREFMD as a stand-alone package are available at https://github.com/feiglab/prefmd.git. feig@msu.edu. Supplementary data are available at Bioinformatics online.

3Drefine: an interactive web server for efficient protein structure refinement.

PubMed

Bhattacharya, Debswapna; Nowotny, Jackson; Cao, Renzhi; Cheng, Jianlin

2016-07-08

3Drefine is an interactive web server for consistent and computationally efficient protein structure refinement with the capability to perform web-based statistical and visual analysis. The 3Drefine refinement protocol utilizes iterative optimization of hydrogen bonding network combined with atomic-level energy minimization on the optimized model using a composite physics and knowledge-based force fields for efficient protein structure refinement. The method has been extensively evaluated on blind CASP experiments as well as on large-scale and diverse benchmark datasets and exhibits consistent improvement over the initial structure in both global and local structural quality measures. The 3Drefine web server allows for convenient protein structure refinement through a text or file input submission, email notification, provided example submission and is freely available without any registration requirement. The server also provides comprehensive analysis of submissions through various energy and statistical feedback and interactive visualization of multiple refined models through the JSmol applet that is equipped with numerous protein model analysis tools. The web server has been extensively tested and used by many users. As a result, the 3Drefine web server conveniently provides a useful tool easily accessible to the community. The 3Drefine web server has been made publicly available at the URL: http://sysbio.rnet.missouri.edu/3Drefine/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Dali server update.

PubMed

Holm, Liisa; Laakso, Laura M

2016-07-08

The Dali server (http://ekhidna2.biocenter.helsinki.fi/dali) is a network service for comparing protein structures in 3D. In favourable cases, comparing 3D structures may reveal biologically interesting similarities that are not detectable by comparing sequences. The Dali server has been running in various places for over 20 years and is used routinely by crystallographers on newly solved structures. The latest update of the server provides enhanced analytics for the study of sequence and structure conservation. The server performs three types of structure comparisons: (i) Protein Data Bank (PDB) search compares one query structure against those in the PDB and returns a list of similar structures; (ii) pairwise comparison compares one query structure against a list of structures specified by the user; and (iii) all against all structure comparison returns a structural similarity matrix, a dendrogram and a multidimensional scaling projection of a set of structures specified by the user. Structural superimpositions are visualized using the Java-free WebGL viewer PV. The structural alignment view is enhanced by sequence similarity searches against Uniprot. The combined structure-sequence alignment information is compressed to a stack of aligned sequence logos. In the stack, each structure is structurally aligned to the query protein and represented by a sequence logo. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Domain Hierarchy and closed Loops (DHcL): a server for exploring hierarchy of protein domain structure

PubMed Central

Koczyk, Grzegorz; Berezovsky, Igor N.

2008-01-01

Domain hierarchy and closed loops (DHcL) (http://sitron.bccs.uib.no/dhcl/) is a web server that delineates energy hierarchy of protein domain structure and detects domains at different levels of this hierarchy. The server also identifies closed loops and van der Waals locks, which constitute a structural basis for the protein domain hierarchy. The DHcL can be a useful tool for an express analysis of protein structures and their alternative domain decompositions. The user submits a PDB identifier(s) or uploads a 3D protein structure in a PDB format. The results of the analysis are the location of domains at different levels of hierarchy, closed loops, van der Waals locks and their interactive visualization. The server maintains a regularly updated database of domains, closed loop and van der Waals locks for all X-ray structures in PDB. DHcL server is available at: http://sitron.bccs.uib.no/dhcl. PMID:18502776

ModeRNA server: an online tool for modeling RNA 3D structures.

PubMed

Rother, Magdalena; Milanowska, Kaja; Puton, Tomasz; Jeleniewicz, Jaroslaw; Rother, Kristian; Bujnicki, Janusz M

2011-09-01

The diverse functional roles of non-coding RNA molecules are determined by their underlying structure. ModeRNA server is an online tool for RNA 3D structure modeling by the comparative approach, based on a template RNA structure and a user-defined target-template sequence alignment. It offers an option to search for potential templates, given the target sequence. The server also provides tools for analyzing, editing and formatting of RNA structure files. It facilitates the use of the ModeRNA software and offers new options in comparison to the standalone program. ModeRNA server was implemented using the Python language and the Django web framework. It is freely available at http://iimcb.genesilico.pl/modernaserver. iamb@genesilico.pl.

SARA-Coffee web server, a tool for the computation of RNA sequence and structure multiple alignments

PubMed Central

Di Tommaso, Paolo; Bussotti, Giovanni; Kemena, Carsten; Capriotti, Emidio; Chatzou, Maria; Prieto, Pablo; Notredame, Cedric

2014-01-01

This article introduces the SARA-Coffee web server; a service allowing the online computation of 3D structure based multiple RNA sequence alignments. The server makes it possible to combine sequences with and without known 3D structures. Given a set of sequences SARA-Coffee outputs a multiple sequence alignment along with a reliability index for every sequence, column and aligned residue. SARA-Coffee combines SARA, a pairwise structural RNA aligner with the R-Coffee multiple RNA aligner in a way that has been shown to improve alignment accuracy over most sequence aligners when enough structural data is available. The server can be accessed from http://tcoffee.crg.cat/apps/tcoffee/do:saracoffee. PMID:24972831

Catalytic site identification—a web server to identify catalytic site structural matches throughout PDB

PubMed Central

Kirshner, Daniel A.; Nilmeier, Jerome P.; Lightstone, Felice C.

2013-01-01

The catalytic site identification web server provides the innovative capability to find structural matches to a user-specified catalytic site among all Protein Data Bank proteins rapidly (in less than a minute). The server also can examine a user-specified protein structure or model to identify structural matches to a library of catalytic sites. Finally, the server provides a database of pre-calculated matches between all Protein Data Bank proteins and the library of catalytic sites. The database has been used to derive a set of hypothesized novel enzymatic function annotations. In all cases, matches and putative binding sites (protein structure and surfaces) can be visualized interactively online. The website can be accessed at http://catsid.llnl.gov. PMID:23680785

Catalytic site identification--a web server to identify catalytic site structural matches throughout PDB.

PubMed

Kirshner, Daniel A; Nilmeier, Jerome P; Lightstone, Felice C

2013-07-01

The catalytic site identification web server provides the innovative capability to find structural matches to a user-specified catalytic site among all Protein Data Bank proteins rapidly (in less than a minute). The server also can examine a user-specified protein structure or model to identify structural matches to a library of catalytic sites. Finally, the server provides a database of pre-calculated matches between all Protein Data Bank proteins and the library of catalytic sites. The database has been used to derive a set of hypothesized novel enzymatic function annotations. In all cases, matches and putative binding sites (protein structure and surfaces) can be visualized interactively online. The website can be accessed at http://catsid.llnl.gov.

mTM-align: a server for fast protein structure database search and multiple protein structure alignment.

PubMed

Dong, Runze; Pan, Shuo; Peng, Zhenling; Zhang, Yang; Yang, Jianyi

2018-05-21

With the rapid increase of the number of protein structures in the Protein Data Bank, it becomes urgent to develop algorithms for efficient protein structure comparisons. In this article, we present the mTM-align server, which consists of two closely related modules: one for structure database search and the other for multiple structure alignment. The database search is speeded up based on a heuristic algorithm and a hierarchical organization of the structures in the database. The multiple structure alignment is performed using the recently developed algorithm mTM-align. Benchmark tests demonstrate that our algorithms outperform other peering methods for both modules, in terms of speed and accuracy. One of the unique features for the server is the interplay between database search and multiple structure alignment. The server provides service not only for performing fast database search, but also for making accurate multiple structure alignment with the structures found by the search. For the database search, it takes about 2-5 min for a structure of a medium size (∼300 residues). For the multiple structure alignment, it takes a few seconds for ∼10 structures of medium sizes. The server is freely available at: http://yanglab.nankai.edu.cn/mTM-align/.

ProBiS-ligands: a web server for prediction of ligands by examination of protein binding sites.

PubMed

Konc, Janez; Janežič, Dušanka

2014-07-01

The ProBiS-ligands web server predicts binding of ligands to a protein structure. Starting with a protein structure or binding site, ProBiS-ligands first identifies template proteins in the Protein Data Bank that share similar binding sites. Based on the superimpositions of the query protein and the similar binding sites found, the server then transposes the ligand structures from those sites to the query protein. Such ligand prediction supports many activities, e.g. drug repurposing. The ProBiS-ligands web server, an extension of the ProBiS web server, is open and free to all users at http://probis.cmm.ki.si/ligands. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function.

PubMed

Krüger, Dennis M; Rathi, Prakash Chandra; Pfleger, Christopher; Gohlke, Holger

2013-07-01

The Constraint Network Analysis (CNA) web server provides a user-friendly interface to the CNA approach developed in our laboratory for linking results from rigidity analyses to biologically relevant characteristics of a biomolecular structure. The CNA web server provides a refined modeling of thermal unfolding simulations that considers the temperature dependence of hydrophobic tethers and computes a set of global and local indices for quantifying biomacromolecular stability. From the global indices, phase transition points are identified where the structure switches from a rigid to a floppy state; these phase transition points can be related to a protein's (thermo-)stability. Structural weak spots (unfolding nuclei) are automatically identified, too; this knowledge can be exploited in data-driven protein engineering. The local indices are useful in linking flexibility and function and to understand the impact of ligand binding on protein flexibility. The CNA web server robustly handles small-molecule ligands in general. To overcome issues of sensitivity with respect to the input structure, the CNA web server allows performing two ensemble-based variants of thermal unfolding simulations. The web server output is provided as raw data, plots and/or Jmol representations. The CNA web server, accessible at http://cpclab.uni-duesseldorf.de/cna or http://www.cnanalysis.de, is free and open to all users with no login requirement.

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function

PubMed Central

Krüger, Dennis M.; Rathi, Prakash Chandra; Pfleger, Christopher; Gohlke, Holger

2013-01-01

The Constraint Network Analysis (CNA) web server provides a user-friendly interface to the CNA approach developed in our laboratory for linking results from rigidity analyses to biologically relevant characteristics of a biomolecular structure. The CNA web server provides a refined modeling of thermal unfolding simulations that considers the temperature dependence of hydrophobic tethers and computes a set of global and local indices for quantifying biomacromolecular stability. From the global indices, phase transition points are identified where the structure switches from a rigid to a floppy state; these phase transition points can be related to a protein’s (thermo-)stability. Structural weak spots (unfolding nuclei) are automatically identified, too; this knowledge can be exploited in data-driven protein engineering. The local indices are useful in linking flexibility and function and to understand the impact of ligand binding on protein flexibility. The CNA web server robustly handles small-molecule ligands in general. To overcome issues of sensitivity with respect to the input structure, the CNA web server allows performing two ensemble-based variants of thermal unfolding simulations. The web server output is provided as raw data, plots and/or Jmol representations. The CNA web server, accessible at http://cpclab.uni-duesseldorf.de/cna or http://www.cnanalysis.de, is free and open to all users with no login requirement. PMID:23609541

DelPhi web server v2: incorporating atomic-style geometrical figures into the computational protocol.

PubMed

Smith, Nicholas; Witham, Shawn; Sarkar, Subhra; Zhang, Jie; Li, Lin; Li, Chuan; Alexov, Emil

2012-06-15

A new edition of the DelPhi web server, DelPhi web server v2, is released to include atomic presentation of geometrical figures. These geometrical objects can be used to model nano-size objects together with real biological macromolecules. The position and size of the object can be manipulated by the user in real time until desired results are achieved. The server fixes structural defects, adds hydrogen atoms and calculates electrostatic energies and the corresponding electrostatic potential and ionic distributions. The web server follows a client-server architecture built on PHP and HTML and utilizes DelPhi software. The computation is carried out on supercomputer cluster and results are given back to the user via http protocol, including the ability to visualize the structure and corresponding electrostatic potential via Jmol implementation. The DelPhi web server is available from http://compbio.clemson.edu/delphi_webserver.

KoBaMIN: a knowledge-based minimization web server for protein structure refinement.

PubMed

Rodrigues, João P G L M; Levitt, Michael; Chopra, Gaurav

2012-07-01

The KoBaMIN web server provides an online interface to a simple, consistent and computationally efficient protein structure refinement protocol based on minimization of a knowledge-based potential of mean force. The server can be used to refine either a single protein structure or an ensemble of proteins starting from their unrefined coordinates in PDB format. The refinement method is particularly fast and accurate due to the underlying knowledge-based potential derived from structures deposited in the PDB; as such, the energy function implicitly includes the effects of solvent and the crystal environment. Our server allows for an optional but recommended step that optimizes stereochemistry using the MESHI software. The KoBaMIN server also allows comparison of the refined structures with a provided reference structure to assess the changes brought about by the refinement protocol. The performance of KoBaMIN has been benchmarked widely on a large set of decoys, all models generated at the seventh worldwide experiments on critical assessment of techniques for protein structure prediction (CASP7) and it was also shown to produce top-ranking predictions in the refinement category at both CASP8 and CASP9, yielding consistently good results across a broad range of model quality values. The web server is fully functional and freely available at http://csb.stanford.edu/kobamin.

FRASS: the web-server for RNA structural comparison

PubMed Central

2010-01-01

Background The impressive increase of novel RNA structures, during the past few years, demands automated methods for structure comparison. While many algorithms handle only small motifs, few techniques, developed in recent years, (ARTS, DIAL, SARA, SARSA, and LaJolla) are available for the structural comparison of large and intact RNA molecules. Results The FRASS web-server represents a RNA chain with its Gauss integrals and allows one to compare structures of RNA chains and to find similar entries in a database derived from the Protein Data Bank. We observed that FRASS scores correlate well with the ARTS and LaJolla similarity scores. Moreover, the-web server can also reproduce satisfactorily the DARTS classification of RNA 3D structures and the classification of the SCOR functions that was obtained by the SARA method. Conclusions The FRASS web-server can be easily used to detect relationships among RNA molecules and to scan efficiently the rapidly enlarging structural databases. PMID:20553602

Simulated Holograms: A Simple Introduction to Holography.

ERIC Educational Resources Information Center

Dittmann, H.; Schneider, W. B.

1992-01-01

Describes a project that uses a computer and a dot matrix printer to simulate the holographic recording process of simple object structures. The process' four steps are (1) superposition of waves; (2) representing the superposition of a plane reference wave on the monitor screen; (3) photographic reduction of the images; and (4) reconstruction of…

DelPhi Web Server: A comprehensive online suite for electrostatic calculations of biological macromolecules and their complexes

PubMed Central

Sarkar, Subhra; Witham, Shawn; Zhang, Jie; Zhenirovskyy, Maxim; Rocchia, Walter; Alexov, Emil

2011-01-01

Here we report a web server, the DelPhi web server, which utilizes DelPhi program to calculate electrostatic energies and the corresponding electrostatic potential and ionic distributions, and dielectric map. The server provides extra services to fix structural defects, as missing atoms in the structural file and allows for generation of missing hydrogen atoms. The hydrogen placement and the corresponding DelPhi calculations can be done with user selected force field parameters being either Charmm22, Amber98 or OPLS. Upon completion of the calculations, the user is given option to download fixed and protonated structural file, together with the parameter and Delphi output files for further analysis. Utilizing Jmol viewer, the user can see the corresponding structural file, to manipulate it and to change the presentation. In addition, if the potential map is requested to be calculated, the potential can be mapped onto the molecule surface. The DelPhi web server is available from http://compbio.clemson.edu/delphi_webserver. PMID:24683424

Superposition Quantification

NASA Astrophysics Data System (ADS)

Chang, Li-Na; Luo, Shun-Long; Sun, Yuan

2017-11-01

The principle of superposition is universal and lies at the heart of quantum theory. Although ever since the inception of quantum mechanics a century ago, superposition has occupied a central and pivotal place, rigorous and systematic studies of the quantification issue have attracted significant interests only in recent years, and many related problems remain to be investigated. In this work we introduce a figure of merit which quantifies superposition from an intuitive and direct perspective, investigate its fundamental properties, connect it to some coherence measures, illustrate it through several examples, and apply it to analyze wave-particle duality. Supported by Science Challenge Project under Grant No. TZ2016002, Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, Key Laboratory of Random Complex Structures and Data Science, Chinese Academy of Sciences, Grant under No. 2008DP173182

RaptorX-Property: a web server for protein structure property prediction.

PubMed

Wang, Sheng; Li, Wei; Liu, Shiwang; Xu, Jinbo

2016-07-08

RaptorX Property (http://raptorx2.uchicago.edu/StructurePropertyPred/predict/) is a web server predicting structure property of a protein sequence without using any templates. It outperforms other servers, especially for proteins without close homologs in PDB or with very sparse sequence profile (i.e. carries little evolutionary information). This server employs a powerful in-house deep learning model DeepCNF (Deep Convolutional Neural Fields) to predict secondary structure (SS), solvent accessibility (ACC) and disorder regions (DISO). DeepCNF not only models complex sequence-structure relationship by a deep hierarchical architecture, but also interdependency between adjacent property labels. Our experimental results show that, tested on CASP10, CASP11 and the other benchmarks, this server can obtain ∼84% Q3 accuracy for 3-state SS, ∼72% Q8 accuracy for 8-state SS, ∼66% Q3 accuracy for 3-state solvent accessibility, and ∼0.89 area under the ROC curve (AUC) for disorder prediction. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

BeStSel: a web server for accurate protein secondary structure prediction and fold recognition from the circular dichroism spectra.

PubMed

Micsonai, András; Wien, Frank; Bulyáki, Éva; Kun, Judit; Moussong, Éva; Lee, Young-Ho; Goto, Yuji; Réfrégiers, Matthieu; Kardos, József

2018-06-11

Circular dichroism (CD) spectroscopy is a widely used method to study the protein secondary structure. However, for decades, the general opinion was that the correct estimation of β-sheet content is challenging because of the large spectral and structural diversity of β-sheets. Recently, we showed that the orientation and twisting of β-sheets account for the observed spectral diversity, and developed a new method to estimate accurately the secondary structure (PNAS, 112, E3095). BeStSel web server provides the Beta Structure Selection method to analyze the CD spectra recorded by conventional or synchrotron radiation CD equipment. Both normalized and measured data can be uploaded to the server either as a single spectrum or series of spectra. The originality of BeStSel is that it carries out a detailed secondary structure analysis providing information on eight secondary structure components including parallel-β structure and antiparallel β-sheets with three different groups of twist. Based on these, it predicts the protein fold down to the topology/homology level of the CATH protein fold classification. The server also provides a module to analyze the structures deposited in the PDB for BeStSel secondary structure contents in relation to Dictionary of Secondary Structure of Proteins data. The BeStSel server is freely accessible at http://bestsel.elte.hu.

NOBAI: a web server for character coding of geometrical and statistical features in RNA structure

PubMed Central

Knudsen, Vegeir; Caetano-Anollés, Gustavo

2008-01-01

The Numeration of Objects in Biology: Alignment Inferences (NOBAI) web server provides a web interface to the applications in the NOBAI software package. This software codes topological and thermodynamic information related to the secondary structure of RNA molecules as multi-state phylogenetic characters, builds character matrices directly in NEXUS format and provides sequence randomization options. The web server is an effective tool that facilitates the search for evolutionary history embedded in the structure of functional RNA molecules. The NOBAI web server is accessible at ‘http://www.manet.uiuc.edu/nobai/nobai.php’. This web site is free and open to all users and there is no login requirement. PMID:18448469

KFC Server: interactive forecasting of protein interaction hot spots.

PubMed

Darnell, Steven J; LeGault, Laura; Mitchell, Julie C

2008-07-01

The KFC Server is a web-based implementation of the KFC (Knowledge-based FADE and Contacts) model-a machine learning approach for the prediction of binding hot spots, or the subset of residues that account for most of a protein interface's; binding free energy. The server facilitates the automated analysis of a user submitted protein-protein or protein-DNA interface and the visualization of its hot spot predictions. For each residue in the interface, the KFC Server characterizes its local structural environment, compares that environment to the environments of experimentally determined hot spots and predicts if the interface residue is a hot spot. After the computational analysis, the user can visualize the results using an interactive job viewer able to quickly highlight predicted hot spots and surrounding structural features within the protein structure. The KFC Server is accessible at http://kfc.mitchell-lab.org.

KFC Server: interactive forecasting of protein interaction hot spots

PubMed Central

Darnell, Steven J.; LeGault, Laura; Mitchell, Julie C.

2008-01-01

The KFC Server is a web-based implementation of the KFC (Knowledge-based FADE and Contacts) model—a machine learning approach for the prediction of binding hot spots, or the subset of residues that account for most of a protein interface's; binding free energy. The server facilitates the automated analysis of a user submitted protein–protein or protein–DNA interface and the visualization of its hot spot predictions. For each residue in the interface, the KFC Server characterizes its local structural environment, compares that environment to the environments of experimentally determined hot spots and predicts if the interface residue is a hot spot. After the computational analysis, the user can visualize the results using an interactive job viewer able to quickly highlight predicted hot spots and surrounding structural features within the protein structure. The KFC Server is accessible at http://kfc.mitchell-lab.org. PMID:18539611

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

PubMed

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.

Evaluation of 3D-Jury on CASP7 models.

PubMed

Kaján, László; Rychlewski, Leszek

2007-08-21

3D-Jury, the structure prediction consensus method publicly available in the Meta Server http://meta.bioinfo.pl/, was evaluated using models gathered in the 7th round of the Critical Assessment of Techniques for Protein Structure Prediction (CASP7). 3D-Jury is an automated expert process that generates protein structure meta-predictions from sets of models obtained from partner servers. The performance of 3D-Jury was analysed for three aspects. First, we examined the correlation between the 3D-Jury score and a model quality measure: the number of correctly predicted residues. The 3D-Jury score was shown to correlate significantly with the number of correctly predicted residues, the correlation is good enough to be used for prediction. 3D-Jury was also found to improve upon the competing servers' choice of the best structure model in most cases. The value of the 3D-Jury score as a generic reliability measure was also examined. We found that the 3D-Jury score separates bad models from good models better than the reliability score of the original server in 27 cases and falls short of it in only 5 cases out of a total of 38. We report the release of a new Meta Server feature: instant 3D-Jury scoring of uploaded user models. The 3D-Jury score continues to be a good indicator of structural model quality. It also provides a generic reliability score, especially important for models that were not assigned such by the original server. Individual structure modellers can also benefit from the 3D-Jury scoring system by testing their models in the new instant scoring feature http://meta.bioinfo.pl/compare_your_model_example.pl available in the Meta Server.

Evaluation of 3D-Jury on CASP7 models

PubMed Central

Kaján, László; Rychlewski, Leszek

2007-01-01

Background 3D-Jury, the structure prediction consensus method publicly available in the Meta Server , was evaluated using models gathered in the 7th round of the Critical Assessment of Techniques for Protein Structure Prediction (CASP7). 3D-Jury is an automated expert process that generates protein structure meta-predictions from sets of models obtained from partner servers. Results The performance of 3D-Jury was analysed for three aspects. First, we examined the correlation between the 3D-Jury score and a model quality measure: the number of correctly predicted residues. The 3D-Jury score was shown to correlate significantly with the number of correctly predicted residues, the correlation is good enough to be used for prediction. 3D-Jury was also found to improve upon the competing servers' choice of the best structure model in most cases. The value of the 3D-Jury score as a generic reliability measure was also examined. We found that the 3D-Jury score separates bad models from good models better than the reliability score of the original server in 27 cases and falls short of it in only 5 cases out of a total of 38. We report the release of a new Meta Server feature: instant 3D-Jury scoring of uploaded user models. Conclusion The 3D-Jury score continues to be a good indicator of structural model quality. It also provides a generic reliability score, especially important for models that were not assigned such by the original server. Individual structure modellers can also benefit from the 3D-Jury scoring system by testing their models in the new instant scoring feature available in the Meta Server. PMID:17711571

SPACER: server for predicting allosteric communication and effects of regulation

PubMed Central

Goncearenco, Alexander; Mitternacht, Simon; Yong, Taipang; Eisenhaber, Birgit; Eisenhaber, Frank; Berezovsky, Igor N.

2013-01-01

The SPACER server provides an interactive framework for exploring allosteric communication in proteins with different sizes, degrees of oligomerization and function. SPACER uses recently developed theoretical concepts based on the thermodynamic view of allostery. It proposes easily tractable and meaningful measures that allow users to analyze the effect of ligand binding on the intrinsic protein dynamics. The server shows potential allosteric sites and allows users to explore communication between the regulatory and functional sites. It is possible to explore, for instance, potential effector binding sites in a given structure as targets for allosteric drugs. As input, the server only requires a single structure. The server is freely available at http://allostery.bii.a-star.edu.sg/. PMID:23737445

GalaxyHomomer: a web server for protein homo-oligomer structure prediction from a monomer sequence or structure.

PubMed

Baek, Minkyung; Park, Taeyong; Heo, Lim; Park, Chiwook; Seok, Chaok

2017-07-03

Homo-oligomerization of proteins is abundant in nature, and is often intimately related with the physiological functions of proteins, such as in metabolism, signal transduction or immunity. Information on the homo-oligomer structure is therefore important to obtain a molecular-level understanding of protein functions and their regulation. Currently available web servers predict protein homo-oligomer structures either by template-based modeling using homo-oligomer templates selected from the protein structure database or by ab initio docking of monomer structures resolved by experiment or predicted by computation. The GalaxyHomomer server, freely accessible at http://galaxy.seoklab.org/homomer, carries out template-based modeling, ab initio docking or both depending on the availability of proper oligomer templates. It also incorporates recently developed model refinement methods that can consistently improve model quality. Moreover, the server provides additional options that can be chosen by the user depending on the availability of information on the monomer structure, oligomeric state and locations of unreliable/flexible loops or termini. The performance of the server was better than or comparable to that of other available methods when tested on benchmark sets and in a recent CASP performed in a blind fashion. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Mfold web server for nucleic acid folding and hybridization prediction.

PubMed

Zuker, Michael

2003-07-01

The abbreviated name, 'mfold web server', describes a number of closely related software applications available on the World Wide Web (WWW) for the prediction of the secondary structure of single stranded nucleic acids. The objective of this web server is to provide easy access to RNA and DNA folding and hybridization software to the scientific community at large. By making use of universally available web GUIs (Graphical User Interfaces), the server circumvents the problem of portability of this software. Detailed output, in the form of structure plots with or without reliability information, single strand frequency plots and 'energy dot plots', are available for the folding of single sequences. A variety of 'bulk' servers give less information, but in a shorter time and for up to hundreds of sequences at once. The portal for the mfold web server is http://www.bioinfo.rpi.edu/applications/mfold. This URL will be referred to as 'MFOLDROOT'.

GeneBee-net: Internet-based server for analyzing biopolymers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brodsky, L.I.; Ivanov, V.V.; Nikolaev, V.K.

This work describes a network server for searching databanks of biopolymer structures and performing other biocomputing procedures; it is available via direct Internet connection. Basic server procedures are dedicated to homology (similarity) search of sequence and 3D structure of proteins. The homologies found could be used to build multiple alignments, predict protein and RNA secondary structure, and construct phylogenetic trees. In addition to traditional methods of sequence similarity search, the authors propose {open_quotes}non-matrix{close_quotes} (correlational) search. An analogous approach is used to identify regions of similar tertiary structure of proteins. Algorithm concepts and usage examples are presented for new methods. Servicemore » logic is based upon interaction of a client program and server procedures. The client program allows the compilation of queries and the processing of results of an analysis.« less

CABS-flex 2.0: a web server for fast simulations of flexibility of protein structures.

PubMed

Kuriata, Aleksander; Gierut, Aleksandra Maria; Oleniecki, Tymoteusz; Ciemny, Maciej Pawel; Kolinski, Andrzej; Kurcinski, Mateusz; Kmiecik, Sebastian

2018-05-14

Classical simulations of protein flexibility remain computationally expensive, especially for large proteins. A few years ago, we developed a fast method for predicting protein structure fluctuations that uses a single protein model as the input. The method has been made available as the CABS-flex web server and applied in numerous studies of protein structure-function relationships. Here, we present a major update of the CABS-flex web server to version 2.0. The new features include: extension of the method to significantly larger and multimeric proteins, customizable distance restraints and simulation parameters, contact maps and a new, enhanced web server interface. CABS-flex 2.0 is freely available at http://biocomp.chem.uw.edu.pl/CABSflex2.

CABS-fold: Server for the de novo and consensus-based prediction of protein structure.

PubMed

Blaszczyk, Maciej; Jamroz, Michal; Kmiecik, Sebastian; Kolinski, Andrzej

2013-07-01

The CABS-fold web server provides tools for protein structure prediction from sequence only (de novo modeling) and also using alternative templates (consensus modeling). The web server is based on the CABS modeling procedures ranked in previous Critical Assessment of techniques for protein Structure Prediction competitions as one of the leading approaches for de novo and template-based modeling. Except for template data, fragmentary distance restraints can also be incorporated into the modeling process. The web server output is a coarse-grained trajectory of generated conformations, its Jmol representation and predicted models in all-atom resolution (together with accompanying analysis). CABS-fold can be freely accessed at http://biocomp.chem.uw.edu.pl/CABSfold.

CABS-fold: server for the de novo and consensus-based prediction of protein structure

PubMed Central

Blaszczyk, Maciej; Jamroz, Michal; Kmiecik, Sebastian; Kolinski, Andrzej

2013-01-01

The CABS-fold web server provides tools for protein structure prediction from sequence only (de novo modeling) and also using alternative templates (consensus modeling). The web server is based on the CABS modeling procedures ranked in previous Critical Assessment of techniques for protein Structure Prediction competitions as one of the leading approaches for de novo and template-based modeling. Except for template data, fragmentary distance restraints can also be incorporated into the modeling process. The web server output is a coarse-grained trajectory of generated conformations, its Jmol representation and predicted models in all-atom resolution (together with accompanying analysis). CABS-fold can be freely accessed at http://biocomp.chem.uw.edu.pl/CABSfold. PMID:23748950

The IntFOLD server: an integrated web resource for protein fold recognition, 3D model quality assessment, intrinsic disorder prediction, domain prediction and ligand binding site prediction.

PubMed

Roche, Daniel B; Buenavista, Maria T; Tetchner, Stuart J; McGuffin, Liam J

2011-07-01

The IntFOLD server is a novel independent server that integrates several cutting edge methods for the prediction of structure and function from sequence. Our guiding principles behind the server development were as follows: (i) to provide a simple unified resource that makes our prediction software accessible to all and (ii) to produce integrated output for predictions that can be easily interpreted. The output for predictions is presented as a simple table that summarizes all results graphically via plots and annotated 3D models. The raw machine readable data files for each set of predictions are also provided for developers, which comply with the Critical Assessment of Methods for Protein Structure Prediction (CASP) data standards. The server comprises an integrated suite of five novel methods: nFOLD4, for tertiary structure prediction; ModFOLD 3.0, for model quality assessment; DISOclust 2.0, for disorder prediction; DomFOLD 2.0 for domain prediction; and FunFOLD 1.0, for ligand binding site prediction. Predictions from the IntFOLD server were found to be competitive in several categories in the recent CASP9 experiment. The IntFOLD server is available at the following web site: http://www.reading.ac.uk/bioinf/IntFOLD/.

RaptorX server: a resource for template-based protein structure modeling.

PubMed

Källberg, Morten; Margaryan, Gohar; Wang, Sheng; Ma, Jianzhu; Xu, Jinbo

2014-01-01

Assigning functional properties to a newly discovered protein is a key challenge in modern biology. To this end, computational modeling of the three-dimensional atomic arrangement of the amino acid chain is often crucial in determining the role of the protein in biological processes. We present a community-wide web-based protocol, RaptorX server ( http://raptorx.uchicago.edu ), for automated protein secondary structure prediction, template-based tertiary structure modeling, and probabilistic alignment sampling.Given a target sequence, RaptorX server is able to detect even remotely related template sequences by means of a novel nonlinear context-specific alignment potential and probabilistic consistency algorithm. Using the protocol presented here it is thus possible to obtain high-quality structural models for many target protein sequences when only distantly related protein domains have experimentally solved structures. At present, RaptorX server can perform secondary and tertiary structure prediction of a 200 amino acid target sequence in approximately 30 min.

Bhageerath-H: A homology/ab initio hybrid server for predicting tertiary structures of monomeric soluble proteins

PubMed Central

2014-01-01

Background The advent of human genome sequencing project has led to a spurt in the number of protein sequences in the databanks. Success of structure based drug discovery severely hinges on the availability of structures. Despite significant progresses in the area of experimental protein structure determination, the sequence-structure gap is continually widening. Data driven homology based computational methods have proved successful in predicting tertiary structures for sequences sharing medium to high sequence similarities. With dwindling similarities of query sequences, advanced homology/ ab initio hybrid approaches are being explored to solve structure prediction problem. Here we describe Bhageerath-H, a homology/ ab initio hybrid software/server for predicting protein tertiary structures with advancing drug design attempts as one of the goals. Results Bhageerath-H web-server was validated on 75 CASP10 targets which showed TM-scores ≥0.5 in 91% of the cases and Cα RMSDs ≤5Å from the native in 58% of the targets, which is well above the CASP10 water mark. Comparison with some leading servers demonstrated the uniqueness of the hybrid methodology in effectively sampling conformational space, scoring best decoys and refining low resolution models to high and medium resolution. Conclusion Bhageerath-H methodology is web enabled for the scientific community as a freely accessible web server. The methodology is fielded in the on-going CASP11 experiment. PMID:25521245

Transient Response of Shells of Revolution by Direct Integration and Modal Superposition Methods

NASA Technical Reports Server (NTRS)

Stephens, W. B.; Adelman, H. M.

1974-01-01

The results of an analytical effort to obtain and evaluate transient response data for a cylindrical and a conical shell by use of two different approaches: direct integration and modal superposition are described. The inclusion of nonlinear terms is more important than the inclusion of secondary linear effects (transverse shear deformation and rotary inertia) although there are thin-shell structures where these secondary effects are important. The advantages of the direct integration approach are that geometric nonlinear and secondary effects are easy to include and high-frequency response may be calculated. In comparison to the modal superposition technique the computer storage requirements are smaller. The advantages of the modal superposition approach are that the solution is independent of the previous time history and that once the modal data are obtained, the response for repeated cases may be efficiently computed. Also, any admissible set of initial conditions can be applied.

Accounting for observed small angle X-ray scattering profile in the protein-protein docking server ClusPro.

PubMed

Xia, Bing; Mamonov, Artem; Leysen, Seppe; Allen, Karen N; Strelkov, Sergei V; Paschalidis, Ioannis Ch; Vajda, Sandor; Kozakov, Dima

2015-07-30

The protein-protein docking server ClusPro is used by thousands of laboratories, and models built by the server have been reported in over 300 publications. Although the structures generated by the docking include near-native ones for many proteins, selecting the best model is difficult due to the uncertainty in scoring. Small angle X-ray scattering (SAXS) is an experimental technique for obtaining low resolution structural information in solution. While not sufficient on its own to uniquely predict complex structures, accounting for SAXS data improves the ranking of models and facilitates the identification of the most accurate structure. Although SAXS profiles are currently available only for a small number of complexes, due to its simplicity the method is becoming increasingly popular. Since combining docking with SAXS experiments will provide a viable strategy for fairly high-throughput determination of protein complex structures, the option of using SAXS restraints is added to the ClusPro server. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

pocketZebra: a web-server for automated selection and classification of subfamily-specific binding sites by bioinformatic analysis of diverse protein families.

PubMed

Suplatov, Dmitry; Kirilin, Eugeny; Arbatsky, Mikhail; Takhaveev, Vakil; Svedas, Vytas

2014-07-01

The new web-server pocketZebra implements the power of bioinformatics and geometry-based structural approaches to identify and rank subfamily-specific binding sites in proteins by functional significance, and select particular positions in the structure that determine selective accommodation of ligands. A new scoring function has been developed to annotate binding sites by the presence of the subfamily-specific positions in diverse protein families. pocketZebra web-server has multiple input modes to meet the needs of users with different experience in bioinformatics. The server provides on-site visualization of the results as well as off-line version of the output in annotated text format and as PyMol sessions ready for structural analysis. pocketZebra can be used to study structure-function relationship and regulation in large protein superfamilies, classify functionally important binding sites and annotate proteins with unknown function. The server can be used to engineer ligand-binding sites and allosteric regulation of enzymes, or implemented in a drug discovery process to search for potential molecular targets and novel selective inhibitors/effectors. The server, documentation and examples are freely available at http://biokinet.belozersky.msu.ru/pocketzebra and there are no login requirements. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

SequenceCEROSENE: a computational method and web server to visualize spatial residue neighborhoods at the sequence level.

PubMed

Heinke, Florian; Bittrich, Sebastian; Kaiser, Florian; Labudde, Dirk

2016-01-01

To understand the molecular function of biopolymers, studying their structural characteristics is of central importance. Graphics programs are often utilized to conceive these properties, but with the increasing number of available structures in databases or structure models produced by automated modeling frameworks this process requires assistance from tools that allow automated structure visualization. In this paper a web server and its underlying method for generating graphical sequence representations of molecular structures is presented. The method, called SequenceCEROSENE (color encoding of residues obtained by spatial neighborhood embedding), retrieves the sequence of each amino acid or nucleotide chain in a given structure and produces a color coding for each residue based on three-dimensional structure information. From this, color-highlighted sequences are obtained, where residue coloring represent three-dimensional residue locations in the structure. This color encoding thus provides a one-dimensional representation, from which spatial interactions, proximity and relations between residues or entire chains can be deduced quickly and solely from color similarity. Furthermore, additional heteroatoms and chemical compounds bound to the structure, like ligands or coenzymes, are processed and reported as well. To provide free access to SequenceCEROSENE, a web server has been implemented that allows generating color codings for structures deposited in the Protein Data Bank or structure models uploaded by the user. Besides retrieving visualizations in popular graphic formats, underlying raw data can be downloaded as well. In addition, the server provides user interactivity with generated visualizations and the three-dimensional structure in question. Color encoded sequences generated by SequenceCEROSENE can aid to quickly perceive the general characteristics of a structure of interest (or entire sets of complexes), thus supporting the researcher in the initial phase of structure-based studies. In this respect, the web server can be a valuable tool, as users are allowed to process multiple structures, quickly switch between results, and interact with generated visualizations in an intuitive manner. The SequenceCEROSENE web server is available at https://biosciences.hs-mittweida.de/seqcerosene.

SAbPred: a structure-based antibody prediction server

PubMed Central

Dunbar, James; Krawczyk, Konrad; Leem, Jinwoo; Marks, Claire; Nowak, Jaroslaw; Regep, Cristian; Georges, Guy; Kelm, Sebastian; Popovic, Bojana; Deane, Charlotte M.

2016-01-01

SAbPred is a server that makes predictions of the properties of antibodies focusing on their structures. Antibody informatics tools can help improve our understanding of immune responses to disease and aid in the design and engineering of therapeutic molecules. SAbPred is a single platform containing multiple applications which can: number and align sequences; automatically generate antibody variable fragment homology models; annotate such models with estimated accuracy alongside sequence and structural properties including potential developability issues; predict paratope residues; and predict epitope patches on protein antigens. The server is available at http://opig.stats.ox.ac.uk/webapps/sabpred. PMID:27131379

EVAcon: a protein contact prediction evaluation service

PubMed Central

Graña, Osvaldo; Eyrich, Volker A.; Pazos, Florencio; Rost, Burkhard; Valencia, Alfonso

2005-01-01

Here we introduce EVAcon, an automated web service that evaluates the performance of contact prediction servers. Currently, EVAcon is monitoring nine servers, four of which are specialized in contact prediction and five are general structure prediction servers. Results are compared for all newly determined experimental structures deposited into PDB (∼5–50 per week). EVAcon allows for a precise comparison of the results based on a system of common protein subsets and the commonly accepted evaluation criteria that are also used in the corresponding category of the CASP assessment. EVAcon is a new service added to the functionality of the EVA system for the continuous evaluation of protein structure prediction servers. The new service is accesible from any of the three EVA mirrors: PDG (CNB-CSIC, Madrid) (); CUBIC (Columbia University, NYC) (); and Sali Lab (UCSF, San Francisco) (). PMID:15980486

Antecedent Synoptic Environments Conducive to North American Polar/Subtropical Jet Superpositions

NASA Astrophysics Data System (ADS)

Winters, A. C.; Keyser, D.; Bosart, L. F.

2017-12-01

The atmosphere often exhibits a three-step pole-to-equator tropopause structure, with each break in the tropopause associated with a jet stream. The polar jet stream (PJ) typically resides in the break between the polar and subtropical tropopause and is positioned atop the strongly baroclinic, tropospheric-deep polar front around 50°N. The subtropical jet stream (STJ) resides in the break between the subtropical and the tropical tropopause and is situated on the poleward edge of the Hadley cell around 30°N. On occasion, the latitudinal separation between the PJ and the STJ can vanish, resulting in a vertical jet superposition. Prior case study work indicates that jet superpositions are often attended by a vigorous transverse vertical circulation that can directly impact the production of extreme weather over North America. Furthermore, this work suggests that there is considerable variability among antecedent environments conducive to the production of jet superpositions. These considerations motivate a comprehensive study to examine the synoptic-dynamic mechanisms that operate within the double-jet environment to produce North American jet superpositions. This study focuses on the identification of North American jet superposition events in the CFSR dataset during November-March 1979-2010. Superposition events will be classified into three characteristic types: "Polar Dominant" events will consist of events during which only the PJ is characterized by a substantial excursion from its climatological latitude band; "Subtropical Dominant" events will consist of events during which only the STJ is characterized by a substantial excursion from its climatological latitude band; and "Hybrid" events will consist of those events characterized by an excursion of both the PJ and STJ from their climatological latitude bands. Following their classification, frequency distributions of jet superpositions will be constructed to highlight the geographical locations most often associated with jet superpositions for each event type. PV inversion and composite analysis will also be performed on each event type in an effort to illustrate the antecedent environments and the dominant synoptic-dynamic mechanisms that favor the production of North American jet superpositions for each event type.

ORION: a web server for protein fold recognition and structure prediction using evolutionary hybrid profiles

PubMed Central

Ghouzam, Yassine; Postic, Guillaume; Guerin, Pierre-Edouard; de Brevern, Alexandre G.; Gelly, Jean-Christophe

2016-01-01

Protein structure prediction based on comparative modeling is the most efficient way to produce structural models when it can be performed. ORION is a dedicated webserver based on a new strategy that performs this task. The identification by ORION of suitable templates is performed using an original profile-profile approach that combines sequence and structure evolution information. Structure evolution information is encoded into profiles using structural features, such as solvent accessibility and local conformation —with Protein Blocks—, which give an accurate description of the local protein structure. ORION has recently been improved, increasing by 5% the quality of its results. The ORION web server accepts a single protein sequence as input and searches homologous protein structures within minutes. Various databases such as PDB, SCOP and HOMSTRAD can be mined to find an appropriate structural template. For the modeling step, a protein 3D structure can be directly obtained from the selected template by MODELLER and displayed with global and local quality model estimation measures. The sequence and the predicted structure of 4 examples from the CAMEO server and a recent CASP11 target from the ‘Hard’ category (T0818-D1) are shown as pertinent examples. Our web server is accessible at http://www.dsimb.inserm.fr/ORION/. PMID:27319297

ORION: a web server for protein fold recognition and structure prediction using evolutionary hybrid profiles.

PubMed

Ghouzam, Yassine; Postic, Guillaume; Guerin, Pierre-Edouard; de Brevern, Alexandre G; Gelly, Jean-Christophe

2016-06-20

Protein structure prediction based on comparative modeling is the most efficient way to produce structural models when it can be performed. ORION is a dedicated webserver based on a new strategy that performs this task. The identification by ORION of suitable templates is performed using an original profile-profile approach that combines sequence and structure evolution information. Structure evolution information is encoded into profiles using structural features, such as solvent accessibility and local conformation -with Protein Blocks-, which give an accurate description of the local protein structure. ORION has recently been improved, increasing by 5% the quality of its results. The ORION web server accepts a single protein sequence as input and searches homologous protein structures within minutes. Various databases such as PDB, SCOP and HOMSTRAD can be mined to find an appropriate structural template. For the modeling step, a protein 3D structure can be directly obtained from the selected template by MODELLER and displayed with global and local quality model estimation measures. The sequence and the predicted structure of 4 examples from the CAMEO server and a recent CASP11 target from the 'Hard' category (T0818-D1) are shown as pertinent examples. Our web server is accessible at http://www.dsimb.inserm.fr/ORION/.

HSYMDOCK: a docking web server for predicting the structure of protein homo-oligomers with Cn or Dn symmetry.

PubMed

Yan, Yumeng; Tao, Huanyu; Huang, Sheng-You

2018-05-26

A major subclass of protein-protein interactions is formed by homo-oligomers with certain symmetry. Therefore, computational modeling of the symmetric protein complexes is important for understanding the molecular mechanism of related biological processes. Although several symmetric docking algorithms have been developed for Cn symmetry, few docking servers have been proposed for Dn symmetry. Here, we present HSYMDOCK, a web server of our hierarchical symmetric docking algorithm that supports both Cn and Dn symmetry. The HSYMDOCK server was extensively evaluated on three benchmarks of symmetric protein complexes, including the 20 CASP11-CAPRI30 homo-oligomer targets, the symmetric docking benchmark of 213 Cn targets and 35 Dn targets, and a nonredundant test set of 55 transmembrane proteins. It was shown that HSYMDOCK obtained a significantly better performance than other similar docking algorithms. The server supports both sequence and structure inputs for the monomer/subunit. Users have an option to provide the symmetry type of the complex, or the server can predict the symmetry type automatically. The docking process is fast and on average consumes 10∼20 min for a docking job. The HSYMDOCK web server is available at http://huanglab.phys.hust.edu.cn/hsymdock/.

PONDEROSA-C/S: client-server based software package for automated protein 3D structure determination.

PubMed

Lee, Woonghee; Stark, Jaime L; Markley, John L

2014-11-01

Peak-picking Of Noe Data Enabled by Restriction Of Shift Assignments-Client Server (PONDEROSA-C/S) builds on the original PONDEROSA software (Lee et al. in Bioinformatics 27:1727-1728. doi: 10.1093/bioinformatics/btr200, 2011) and includes improved features for structure calculation and refinement. PONDEROSA-C/S consists of three programs: Ponderosa Server, Ponderosa Client, and Ponderosa Analyzer. PONDEROSA-C/S takes as input the protein sequence, a list of assigned chemical shifts, and nuclear Overhauser data sets ((13)C- and/or (15)N-NOESY). The output is a set of assigned NOEs and 3D structural models for the protein. Ponderosa Analyzer supports the visualization, validation, and refinement of the results from Ponderosa Server. These tools enable semi-automated NMR-based structure determination of proteins in a rapid and robust fashion. We present examples showing the use of PONDEROSA-C/S in solving structures of four proteins: two that enable comparison with the original PONDEROSA package, and two from the Critical Assessment of automated Structure Determination by NMR (Rosato et al. in Nat Methods 6:625-626. doi: 10.1038/nmeth0909-625 , 2009) competition. The software package can be downloaded freely in binary format from http://pine.nmrfam.wisc.edu/download_packages.html. Registered users of the National Magnetic Resonance Facility at Madison can submit jobs to the PONDEROSA-C/S server at http://ponderosa.nmrfam.wisc.edu, where instructions, tutorials, and instructions can be found. Structures are normally returned within 1-2 days.

BEAM web server: a tool for structural RNA motif discovery.

PubMed

Pietrosanto, Marco; Adinolfi, Marta; Casula, Riccardo; Ausiello, Gabriele; Ferrè, Fabrizio; Helmer-Citterich, Manuela

2018-03-15

RNA structural motif finding is a relevant problem that becomes computationally hard when working on high-throughput data (e.g. eCLIP, PAR-CLIP), often represented by thousands of RNA molecules. Currently, the BEAM server is the only web tool capable to handle tens of thousands of RNA in input with a motif discovery procedure that is only limited by the current secondary structure prediction accuracies. The recently developed method BEAM (BEAr Motifs finder) can analyze tens of thousands of RNA molecules and identify RNA secondary structure motifs associated to a measure of their statistical significance. BEAM is extremely fast thanks to the BEAR encoding that transforms each RNA secondary structure in a string of characters. BEAM also exploits the evolutionary knowledge contained in a substitution matrix of secondary structure elements, extracted from the RFAM database of families of homologous RNAs. The BEAM web server has been designed to streamline data pre-processing by automatically handling folding and encoding of RNA sequences, giving users a choice for the preferred folding program. The server provides an intuitive and informative results page with the list of secondary structure motifs identified, the logo of each motif, its significance, graphic representation and information about its position in the RNA molecules sharing it. The web server is freely available at http://beam.uniroma2.it/ and it is implemented in NodeJS and Python with all major browsers supported. marco.pietrosanto@uniroma2.it. Supplementary data are available at Bioinformatics online.

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

PubMed

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.

pocketZebra: a web-server for automated selection and classification of subfamily-specific binding sites by bioinformatic analysis of diverse protein families

PubMed Central

Suplatov, Dmitry; Kirilin, Eugeny; Arbatsky, Mikhail; Takhaveev, Vakil; Švedas, Vytas

2014-01-01

The new web-server pocketZebra implements the power of bioinformatics and geometry-based structural approaches to identify and rank subfamily-specific binding sites in proteins by functional significance, and select particular positions in the structure that determine selective accommodation of ligands. A new scoring function has been developed to annotate binding sites by the presence of the subfamily-specific positions in diverse protein families. pocketZebra web-server has multiple input modes to meet the needs of users with different experience in bioinformatics. The server provides on-site visualization of the results as well as off-line version of the output in annotated text format and as PyMol sessions ready for structural analysis. pocketZebra can be used to study structure–function relationship and regulation in large protein superfamilies, classify functionally important binding sites and annotate proteins with unknown function. The server can be used to engineer ligand-binding sites and allosteric regulation of enzymes, or implemented in a drug discovery process to search for potential molecular targets and novel selective inhibitors/effectors. The server, documentation and examples are freely available at http://biokinet.belozersky.msu.ru/pocketzebra and there are no login requirements. PMID:24852248

Rtools: a web server for various secondary structural analyses on single RNA sequences.

PubMed

Hamada, Michiaki; Ono, Yukiteru; Kiryu, Hisanori; Sato, Kengo; Kato, Yuki; Fukunaga, Tsukasa; Mori, Ryota; Asai, Kiyoshi

2016-07-08

The secondary structures, as well as the nucleotide sequences, are the important features of RNA molecules to characterize their functions. According to the thermodynamic model, however, the probability of any secondary structure is very small. As a consequence, any tool to predict the secondary structures of RNAs has limited accuracy. On the other hand, there are a few tools to compensate the imperfect predictions by calculating and visualizing the secondary structural information from RNA sequences. It is desirable to obtain the rich information from those tools through a friendly interface. We implemented a web server of the tools to predict secondary structures and to calculate various structural features based on the energy models of secondary structures. By just giving an RNA sequence to the web server, the user can get the different types of solutions of the secondary structures, the marginal probabilities such as base-paring probabilities, loop probabilities and accessibilities of the local bases, the energy changes by arbitrary base mutations as well as the measures for validations of the predicted secondary structures. The web server is available at http://rtools.cbrc.jp, which integrates software tools, CentroidFold, CentroidHomfold, IPKnot, CapR, Raccess, Rchange and RintD. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

T-Epitope Designer: A HLA-peptide binding prediction server.

PubMed

Kangueane, Pandjassarame; Sakharkar, Meena Kishore

2005-05-15

The current challenge in synthetic vaccine design is the development of a methodology to identify and test short antigen peptides as potential T-cell epitopes. Recently, we described a HLA-peptide binding model (using structural properties) capable of predicting peptides binding to any HLA allele. Consequently, we have developed a web server named T-EPITOPE DESIGNER to facilitate HLA-peptide binding prediction. The prediction server is based on a model that defines peptide binding pockets using information gleaned from X-ray crystal structures of HLA-peptide complexes, followed by the estimation of peptide binding to binding pockets. Thus, the prediction server enables the calculation of peptide binding to HLA alleles. This model is superior to many existing methods because of its potential application to any given HLA allele whose sequence is clearly defined. The web server finds potential application in T cell epitope vaccine design. http://www.bioinformation.net/ted/

(PS)2: protein structure prediction server version 3.0.

PubMed

Huang, Tsun-Tsao; Hwang, Jenn-Kang; Chen, Chu-Huang; Chu, Chih-Sheng; Lee, Chi-Wen; Chen, Chih-Chieh

2015-07-01

Protein complexes are involved in many biological processes. Examining coupling between subunits of a complex would be useful to understand the molecular basis of protein function. Here, our updated (PS)(2) web server predicts the three-dimensional structures of protein complexes based on comparative modeling; furthermore, this server examines the coupling between subunits of the predicted complex by combining structural and evolutionary considerations. The predicted complex structure could be indicated and visualized by Java-based 3D graphics viewers and the structural and evolutionary profiles are shown and compared chain-by-chain. For each subunit, considerations with or without the packing contribution of other subunits cause the differences in similarities between structural and evolutionary profiles, and these differences imply which form, complex or monomeric, is preferred in the biological condition for the subunit. We believe that the (PS)(2) server would be a useful tool for biologists who are interested not only in the structures of protein complexes but also in the coupling between subunits of the complexes. The (PS)(2) is freely available at http://ps2v3.life.nctu.edu.tw/. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

TBI server: a web server for predicting ion effects in RNA folding.

PubMed

Zhu, Yuhong; He, Zhaojian; Chen, Shi-Jie

2015-01-01

Metal ions play a critical role in the stabilization of RNA structures. Therefore, accurate prediction of the ion effects in RNA folding can have a far-reaching impact on our understanding of RNA structure and function. Multivalent ions, especially Mg²⁺, are essential for RNA tertiary structure formation. These ions can possibly become strongly correlated in the close vicinity of RNA surface. Most of the currently available software packages, which have widespread success in predicting ion effects in biomolecular systems, however, do not explicitly account for the ion correlation effect. Therefore, it is important to develop a software package/web server for the prediction of ion electrostatics in RNA folding by including ion correlation effects. The TBI web server http://rna.physics.missouri.edu/tbi_index.html provides predictions for the total electrostatic free energy, the different free energy components, and the mean number and the most probable distributions of the bound ions. A novel feature of the TBI server is its ability to account for ion correlation and ion distribution fluctuation effects. By accounting for the ion correlation and fluctuation effects, the TBI server is a unique online tool for computing ion-mediated electrostatic properties for given RNA structures. The results can provide important data for in-depth analysis for ion effects in RNA folding including the ion-dependence of folding stability, ion uptake in the folding process, and the interplay between the different energetic components.

Polyphony: superposition independent methods for ensemble-based drug discovery.

PubMed

Pitt, William R; Montalvão, Rinaldo W; Blundell, Tom L

2014-09-30

Structure-based drug design is an iterative process, following cycles of structural biology, computer-aided design, synthetic chemistry and bioassay. In favorable circumstances, this process can lead to the structures of hundreds of protein-ligand crystal structures. In addition, molecular dynamics simulations are increasingly being used to further explore the conformational landscape of these complexes. Currently, methods capable of the analysis of ensembles of crystal structures and MD trajectories are limited and usually rely upon least squares superposition of coordinates. Novel methodologies are described for the analysis of multiple structures of a protein. Statistical approaches that rely upon residue equivalence, but not superposition, are developed. Tasks that can be performed include the identification of hinge regions, allosteric conformational changes and transient binding sites. The approaches are tested on crystal structures of CDK2 and other CMGC protein kinases and a simulation of p38α. Known interaction - conformational change relationships are highlighted but also new ones are revealed. A transient but druggable allosteric pocket in CDK2 is predicted to occur under the CMGC insert. Furthermore, an evolutionarily-conserved conformational link from the location of this pocket, via the αEF-αF loop, to phosphorylation sites on the activation loop is discovered. New methodologies are described and validated for the superimposition independent conformational analysis of large collections of structures or simulation snapshots of the same protein. The methodologies are encoded in a Python package called Polyphony, which is released as open source to accompany this paper [http://wrpitt.bitbucket.org/polyphony/].

Design of Accelerator Online Simulator Server Using Structured Data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Guobao; /Brookhaven; Chu, Chungming

2012-07-06

Model based control plays an important role for a modern accelerator during beam commissioning, beam study, and even daily operation. With a realistic model, beam behaviour can be predicted and therefore effectively controlled. The approach used by most current high level application environments is to use a built-in simulation engine and feed a realistic model into that simulation engine. Instead of this traditional monolithic structure, a new approach using a client-server architecture is under development. An on-line simulator server is accessed via network accessible structured data. With this approach, a user can easily access multiple simulation codes. This paper describesmore » the design, implementation, and current status of PVData, which defines the structured data, and PVAccess, which provides network access to the structured data.« less

AGGRESCAN3D (A3D): server for prediction of aggregation properties of protein structures

PubMed Central

Zambrano, Rafael; Jamroz, Michal; Szczasiuk, Agata; Pujols, Jordi; Kmiecik, Sebastian; Ventura, Salvador

2015-01-01

Protein aggregation underlies an increasing number of disorders and constitutes a major bottleneck in the development of therapeutic proteins. Our present understanding on the molecular determinants of protein aggregation has crystalized in a series of predictive algorithms to identify aggregation-prone sites. A majority of these methods rely only on sequence. Therefore, they find difficulties to predict the aggregation properties of folded globular proteins, where aggregation-prone sites are often not contiguous in sequence or buried inside the native structure. The AGGRESCAN3D (A3D) server overcomes these limitations by taking into account the protein structure and the experimental aggregation propensity scale from the well-established AGGRESCAN method. Using the A3D server, the identified aggregation-prone residues can be virtually mutated to design variants with increased solubility, or to test the impact of pathogenic mutations. Additionally, A3D server enables to take into account the dynamic fluctuations of protein structure in solution, which may influence aggregation propensity. This is possible in A3D Dynamic Mode that exploits the CABS-flex approach for the fast simulations of flexibility of globular proteins. The A3D server can be accessed at http://biocomp.chem.uw.edu.pl/A3D/. PMID:25883144

Protein–DNA Interactions: The Story so Far and a New Method for Prediction

DOE PAGES

Jones, Susan; Thornton, Janet M.

2003-01-01

This review describes methods for the prediction of DNA binding function, and specifically summarizes a new method using 3D structural templates. The new method features the HTH motif that is found in approximately one-third of DNAbinding protein families. A library of 3D structural templates of HTH motifs was derived from proteins in the PDB. Templates were scanned against complete protein structures and the optimal superposition of a template on a structure calculated. Significance thresholds in terms of a minimum root mean squared deviation (rmsd) of an optimal superposition, and a minimum motif accessible surface area (ASA), have been calculated. Inmore » this way, it is possible to scan the template library against proteins of unknown function to make predictions about DNA-binding functionality.« less

WS-SNPs&GO: a web server for predicting the deleterious effect of human protein variants using functional annotation

PubMed Central

2013-01-01

Background SNPs&GO is a method for the prediction of deleterious Single Amino acid Polymorphisms (SAPs) using protein functional annotation. In this work, we present the web server implementation of SNPs&GO (WS-SNPs&GO). The server is based on Support Vector Machines (SVM) and for a given protein, its input comprises: the sequence and/or its three-dimensional structure (when available), a set of target variations and its functional Gene Ontology (GO) terms. The output of the server provides, for each protein variation, the probabilities to be associated to human diseases. Results The server consists of two main components, including updated versions of the sequence-based SNPs&GO (recently scored as one of the best algorithms for predicting deleterious SAPs) and of the structure-based SNPs&GO3d programs. Sequence and structure based algorithms are extensively tested on a large set of annotated variations extracted from the SwissVar database. Selecting a balanced dataset with more than 38,000 SAPs, the sequence-based approach achieves 81% overall accuracy, 0.61 correlation coefficient and an Area Under the Curve (AUC) of the Receiver Operating Characteristic (ROC) curve of 0.88. For the subset of ~6,600 variations mapped on protein structures available at the Protein Data Bank (PDB), the structure-based method scores with 84% overall accuracy, 0.68 correlation coefficient, and 0.91 AUC. When tested on a new blind set of variations, the results of the server are 79% and 83% overall accuracy for the sequence-based and structure-based inputs, respectively. Conclusions WS-SNPs&GO is a valuable tool that includes in a unique framework information derived from protein sequence, structure, evolutionary profile, and protein function. WS-SNPs&GO is freely available at http://snps.biofold.org/snps-and-go. PMID:23819482

RNA-TVcurve: a Web server for RNA secondary structure comparison based on a multi-scale similarity of its triple vector curve representation.

PubMed

Li, Ying; Shi, Xiaohu; Liang, Yanchun; Xie, Juan; Zhang, Yu; Ma, Qin

2017-01-21

RNAs have been found to carry diverse functionalities in nature. Inferring the similarity between two given RNAs is a fundamental step to understand and interpret their functional relationship. The majority of functional RNAs show conserved secondary structures, rather than sequence conservation. Those algorithms relying on sequence-based features usually have limitations in their prediction performance. Hence, integrating RNA structure features is very critical for RNA analysis. Existing algorithms mainly fall into two categories: alignment-based and alignment-free. The alignment-free algorithms of RNA comparison usually have lower time complexity than alignment-based algorithms. An alignment-free RNA comparison algorithm was proposed, in which novel numerical representations RNA-TVcurve (triple vector curve representation) of RNA sequence and corresponding secondary structure features are provided. Then a multi-scale similarity score of two given RNAs was designed based on wavelet decomposition of their numerical representation. In support of RNA mutation and phylogenetic analysis, a web server (RNA-TVcurve) was designed based on this alignment-free RNA comparison algorithm. It provides three functional modules: 1) visualization of numerical representation of RNA secondary structure; 2) detection of single-point mutation based on secondary structure; and 3) comparison of pairwise and multiple RNA secondary structures. The inputs of the web server require RNA primary sequences, while corresponding secondary structures are optional. For the primary sequences alone, the web server can compute the secondary structures using free energy minimization algorithm in terms of RNAfold tool from Vienna RNA package. RNA-TVcurve is the first integrated web server, based on an alignment-free method, to deliver a suite of RNA analysis functions, including visualization, mutation analysis and multiple RNAs structure comparison. The comparison results with two popular RNA comparison tools, RNApdist and RNAdistance, showcased that RNA-TVcurve can efficiently capture subtle relationships among RNAs for mutation detection and non-coding RNA classification. All the relevant results were shown in an intuitive graphical manner, and can be freely downloaded from this server. RNA-TVcurve, along with test examples and detailed documents, are available at: http://ml.jlu.edu.cn/tvcurve/ .

Composite and case study analyses of the large-scale environments associated with West Pacific Polar and subtropical vertical jet superposition events

NASA Astrophysics Data System (ADS)

Handlos, Zachary J.

Though considerable research attention has been devoted to examination of the Northern Hemispheric polar and subtropical jet streams, relatively little has been directed toward understanding the circumstances that conspire to produce the relatively rare vertical superposition of these usually separate features. This dissertation investigates the structure and evolution of large-scale environments associated with jet superposition events in the northwest Pacific. An objective identification scheme, using NCEP/NCAR Reanalysis 1 data, is employed to identify all jet superpositions in the west Pacific (30-40°N, 135-175°E) for boreal winters (DJF) between 1979/80 - 2009/10. The analysis reveals that environments conducive to west Pacific jet superposition share several large-scale features usually associated with East Asian Winter Monsoon (EAWM) northerly cold surges, including the presence of an enhanced Hadley Cell-like circulation within the jet entrance region. It is further demonstrated that several EAWM indices are statistically significantly correlated with jet superposition frequency in the west Pacific. The life cycle of EAWM cold surges promotes interaction between tropical convection and internal jet dynamics. Low potential vorticity (PV), high theta e tropical boundary layer air, exhausted by anomalous convection in the west Pacific lower latitudes, is advected poleward towards the equatorward side of the jet in upper tropospheric isentropic layers resulting in anomalous anticyclonic wind shear that accelerates the jet. This, along with geostrophic cold air advection in the left jet entrance region that drives the polar tropopause downward through the jet core, promotes the development of the deep, vertical PV wall characteristic of superposed jets. West Pacific jet superpositions preferentially form within an environment favoring the aforementioned characteristics regardless of EAWM seasonal strength. Post-superposition, it is shown that the west Pacific jet extends eastward and is associated with an upper tropospheric cyclonic (anticyclonic) anomaly in its left (right) exit region. A downstream ridge is present over northwest Canada, and within the strong EAWM environment, a wavier flow over North America is observed relative to the neutral EAWM environment. Preliminary investigation of the two weak EAWM season superpositions reveals a Kona Low type feature post-superposition. This is associated with anomalous convection reminiscent of an atmospheric river southwest of Mexico.

A new modal superposition method for nonlinear vibration analysis of structures using hybrid mode shapes

NASA Astrophysics Data System (ADS)

Ferhatoglu, Erhan; Cigeroglu, Ender; Özgüven, H. Nevzat

2018-07-01

In this paper, a new modal superposition method based on a hybrid mode shape concept is developed for the determination of steady state vibration response of nonlinear structures. The method is developed specifically for systems having nonlinearities where the stiffness of the system may take different limiting values. Stiffness variation of these nonlinear systems enables one to define different linear systems corresponding to each value of the limiting equivalent stiffness. Moreover, the response of the nonlinear system is bounded by the confinement of these linear systems. In this study, a modal superposition method utilizing novel hybrid mode shapes which are defined as linear combinations of the modal vectors of the limiting linear systems is proposed to determine periodic response of nonlinear systems. In this method the response of the nonlinear system is written in terms of hybrid modes instead of the modes of the underlying linear system. This provides decrease of the number of modes that should be retained for an accurate solution, which in turn reduces the number of nonlinear equations to be solved. In this way, computational time for response calculation is directly curtailed. In the solution, the equations of motion are converted to a set of nonlinear algebraic equations by using describing function approach, and the numerical solution is obtained by using Newton's method with arc-length continuation. The method developed is applied on two different systems: a lumped parameter model and a finite element model. Several case studies are performed and the accuracy and computational efficiency of the proposed modal superposition method with hybrid mode shapes are compared with those of the classical modal superposition method which utilizes the mode shapes of the underlying linear system.

TRFolder-W: a web server for telomerase RNA structure prediction in yeast genomes.

PubMed

Zhang, Dong; Xue, Xingran; Malmberg, Russell L; Cai, Liming

2012-10-15

TRFolder-W is a web server capable of predicting core structures of telomerase RNA (TR) in yeast genomes. TRFolder is a command-line Python toolkit for TR-specific structure prediction. We developed a web-version built on the django web framework, leveraging the work done previously, to include enhancements to increase flexibility of usage. To date, there are five core sub-structures commonly found in TR of fungal species, which are the template region, downstream pseudoknot, boundary element, core-closing stem and triple helix. The aim of TRFolder-W is to use the five core structures as fundamental units to predict potential TR genes for yeast, and to provide a user-friendly interface. Moreover, the application of TRFolder-W can be extended to predict the characteristic structure on species other than fungal species. The web server TRFolder-W is available at http://rna-informatics.uga.edu/?f=software&p=TRFolder-w.

Mfold web server for nucleic acid folding and hybridization prediction

PubMed Central

Zuker, Michael

2003-01-01

The abbreviated name, ‘mfold web server’, describes a number of closely related software applications available on the World Wide Web (WWW) for the prediction of the secondary structure of single stranded nucleic acids. The objective of this web server is to provide easy access to RNA and DNA folding and hybridization software to the scientific community at large. By making use of universally available web GUIs (Graphical User Interfaces), the server circumvents the problem of portability of this software. Detailed output, in the form of structure plots with or without reliability information, single strand frequency plots and ‘energy dot plots’, are available for the folding of single sequences. A variety of ‘bulk’ servers give less information, but in a shorter time and for up to hundreds of sequences at once. The portal for the mfold web server is http://www.bioinfo.rpi.edu/applications/mfold. This URL will be referred to as ‘MFOLDROOT’. PMID:12824337

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nomura, Yasunori; Salzetta, Nico; Sanches, Fabio

We study the Hilbert space structure of classical spacetimes under the assumption that entanglement in holographic theories determines semiclassical geometry. We show that this simple assumption has profound implications; for example, a superposition of classical spacetimes may lead to another classical spacetime. Despite its unconventional nature, this picture admits the standard interpretation of superpositions of well-defined semiclassical spacetimes in the limit that the number of holographic degrees of freedom becomes large. We illustrate these ideas using a model for the holographic theory of cosmological spacetimes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dubrovsky, V. G.; Topovsky, A. V.

New exact solutions, nonstationary and stationary, of Veselov-Novikov (VN) equation in the forms of simple nonlinear and linear superpositions of arbitrary number N of exact special solutions u{sup (n)}, n= 1, Horizontal-Ellipsis , N are constructed via Zakharov and Manakov {partial_derivative}-dressing method. Simple nonlinear superpositions are represented up to a constant by the sums of solutions u{sup (n)} and calculated by {partial_derivative}-dressing on nonzero energy level of the first auxiliary linear problem, i.e., 2D stationary Schroedinger equation. It is remarkable that in the zero energy limit simple nonlinear superpositions convert to linear ones in the form of the sums ofmore » special solutions u{sup (n)}. It is shown that the sums u=u{sup (k{sub 1})}+...+u{sup (k{sub m})}, 1 Less-Than-Or-Slanted-Equal-To k{sub 1} < k{sub 2} < Horizontal-Ellipsis < k{sub m} Less-Than-Or-Slanted-Equal-To N of arbitrary subsets of these solutions are also exact solutions of VN equation. The presented exact solutions include as superpositions of special line solitons and also superpositions of plane wave type singular periodic solutions. By construction these exact solutions represent also new exact transparent potentials of 2D stationary Schroedinger equation and can serve as model potentials for electrons in planar structures of modern electronics.« less

On the optimal use of a slow server in two-stage queueing systems

NASA Astrophysics Data System (ADS)

Papachristos, Ioannis; Pandelis, Dimitrios G.

2017-07-01

We consider two-stage tandem queueing systems with a dedicated server in each queue and a slower flexible server that can attend both queues. We assume Poisson arrivals and exponential service times, and linear holding costs for jobs present in the system. We study the optimal dynamic assignment of servers to jobs assuming that two servers cannot collaborate to work on the same job and preemptions are not allowed. We formulate the problem as a Markov decision process and derive properties of the optimal allocation for the dedicated (fast) servers. Specifically, we show that the one downstream should not idle, and the same is true for the one upstream when holding costs are larger there. The optimal allocation of the slow server is investigated through extensive numerical experiments that lead to conjectures on the structure of the optimal policy.

The visualCMAT: A web-server to select and interpret correlated mutations/co-evolving residues in protein families.

PubMed

Suplatov, Dmitry; Sharapova, Yana; Timonina, Daria; Kopylov, Kirill; Švedas, Vytas

2018-04-01

The visualCMAT web-server was designed to assist experimental research in the fields of protein/enzyme biochemistry, protein engineering, and drug discovery by providing an intuitive and easy-to-use interface to the analysis of correlated mutations/co-evolving residues. Sequence and structural information describing homologous proteins are used to predict correlated substitutions by the Mutual information-based CMAT approach, classify them into spatially close co-evolving pairs, which either form a direct physical contact or interact with the same ligand (e.g. a substrate or a crystallographic water molecule), and long-range correlations, annotate and rank binding sites on the protein surface by the presence of statistically significant co-evolving positions. The results of the visualCMAT are organized for a convenient visual analysis and can be downloaded to a local computer as a content-rich all-in-one PyMol session file with multiple layers of annotation corresponding to bioinformatic, statistical and structural analyses of the predicted co-evolution, or further studied online using the built-in interactive analysis tools. The online interactivity is implemented in HTML5 and therefore neither plugins nor Java are required. The visualCMAT web-server is integrated with the Mustguseal web-server capable of constructing large structure-guided sequence alignments of protein families and superfamilies using all available information about their structures and sequences in public databases. The visualCMAT web-server can be used to understand the relationship between structure and function in proteins, implemented at selecting hotspots and compensatory mutations for rational design and directed evolution experiments to produce novel enzymes with improved properties, and employed at studying the mechanism of selective ligand's binding and allosteric communication between topologically independent sites in protein structures. The web-server is freely available at https://biokinet.belozersky.msu.ru/visualcmat and there are no login requirements.

AGGRESCAN3D (A3D): server for prediction of aggregation properties of protein structures.

PubMed

Zambrano, Rafael; Jamroz, Michal; Szczasiuk, Agata; Pujols, Jordi; Kmiecik, Sebastian; Ventura, Salvador

2015-07-01

Protein aggregation underlies an increasing number of disorders and constitutes a major bottleneck in the development of therapeutic proteins. Our present understanding on the molecular determinants of protein aggregation has crystalized in a series of predictive algorithms to identify aggregation-prone sites. A majority of these methods rely only on sequence. Therefore, they find difficulties to predict the aggregation properties of folded globular proteins, where aggregation-prone sites are often not contiguous in sequence or buried inside the native structure. The AGGRESCAN3D (A3D) server overcomes these limitations by taking into account the protein structure and the experimental aggregation propensity scale from the well-established AGGRESCAN method. Using the A3D server, the identified aggregation-prone residues can be virtually mutated to design variants with increased solubility, or to test the impact of pathogenic mutations. Additionally, A3D server enables to take into account the dynamic fluctuations of protein structure in solution, which may influence aggregation propensity. This is possible in A3D Dynamic Mode that exploits the CABS-flex approach for the fast simulations of flexibility of globular proteins. The A3D server can be accessed at http://biocomp.chem.uw.edu.pl/A3D/. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

GeneSilico protein structure prediction meta-server.

PubMed

Kurowski, Michal A; Bujnicki, Janusz M

2003-07-01

Rigorous assessments of protein structure prediction have demonstrated that fold recognition methods can identify remote similarities between proteins when standard sequence search methods fail. It has been shown that the accuracy of predictions is improved when refined multiple sequence alignments are used instead of single sequences and if different methods are combined to generate a consensus model. There are several meta-servers available that integrate protein structure predictions performed by various methods, but they do not allow for submission of user-defined multiple sequence alignments and they seldom offer confidentiality of the results. We developed a novel WWW gateway for protein structure prediction, which combines the useful features of other meta-servers available, but with much greater flexibility of the input. The user may submit an amino acid sequence or a multiple sequence alignment to a set of methods for primary, secondary and tertiary structure prediction. Fold-recognition results (target-template alignments) are converted into full-atom 3D models and the quality of these models is uniformly assessed. A consensus between different FR methods is also inferred. The results are conveniently presented on-line on a single web page over a secure, password-protected connection. The GeneSilico protein structure prediction meta-server is freely available for academic users at http://genesilico.pl/meta.

GeneSilico protein structure prediction meta-server

PubMed Central

Kurowski, Michal A.; Bujnicki, Janusz M.

2003-01-01

Rigorous assessments of protein structure prediction have demonstrated that fold recognition methods can identify remote similarities between proteins when standard sequence search methods fail. It has been shown that the accuracy of predictions is improved when refined multiple sequence alignments are used instead of single sequences and if different methods are combined to generate a consensus model. There are several meta-servers available that integrate protein structure predictions performed by various methods, but they do not allow for submission of user-defined multiple sequence alignments and they seldom offer confidentiality of the results. We developed a novel WWW gateway for protein structure prediction, which combines the useful features of other meta-servers available, but with much greater flexibility of the input. The user may submit an amino acid sequence or a multiple sequence alignment to a set of methods for primary, secondary and tertiary structure prediction. Fold-recognition results (target-template alignments) are converted into full-atom 3D models and the quality of these models is uniformly assessed. A consensus between different FR methods is also inferred. The results are conveniently presented on-line on a single web page over a secure, password-protected connection. The GeneSilico protein structure prediction meta-server is freely available for academic users at http://genesilico.pl/meta. PMID:12824313

Performance of the WeNMR CS-Rosetta3 web server in CASD-NMR.

PubMed

van der Schot, Gijs; Bonvin, Alexandre M J J

2015-08-01

We present here the performance of the WeNMR CS-Rosetta3 web server in CASD-NMR, the critical assessment of automated structure determination by NMR. The CS-Rosetta server uses only chemical shifts for structure prediction, in combination, when available, with a post-scoring procedure based on unassigned NOE lists (Huang et al. in J Am Chem Soc 127:1665-1674, 2005b, doi: 10.1021/ja047109h). We compare the original submissions using a previous version of the server based on Rosetta version 2.6 with recalculated targets using the new R3FP fragment picker for fragment selection and implementing a new annotation of prediction reliability (van der Schot et al. in J Biomol NMR 57:27-35, 2013, doi: 10.1007/s10858-013-9762-6), both implemented in the CS-Rosetta3 WeNMR server. In this second round of CASD-NMR, the WeNMR CS-Rosetta server has demonstrated a much better performance than in the first round since only converged targets were submitted. Further, recalculation of all CASD-NMR targets using the new version of the server demonstrates that our new annotation of prediction quality is giving reliable results. Predictions annotated as weak are often found to provide useful models, but only for a fraction of the sequence, and should therefore only be used with caution.

SETTER: web server for RNA structure comparison

PubMed Central

Čech, Petr; Svozil, Daniel; Hoksza, David

2012-01-01

The recent discoveries of regulatory non-coding RNAs changed our view of RNA as a simple information transfer molecule. Understanding the architecture and function of active RNA molecules requires methods for comparing and analyzing their 3D structures. While structural alignment of short RNAs is achievable in a reasonable amount of time, large structures represent much bigger challenge. Here, we present the SETTER web server for the RNA structure pairwise comparison utilizing the SETTER (SEcondary sTructure-based TERtiary Structure Similarity Algorithm) algorithm. The SETTER method divides an RNA structure into the set of non-overlapping structural elements called generalized secondary structure units (GSSUs). The SETTER algorithm scales as O(n2) with the size of a GSSUs and as O(n) with the number of GSSUs in the structure. This scaling gives SETTER its high speed as the average size of the GSSU remains constant irrespective of the size of the structure. However, the favorable speed of the algorithm does not compromise its accuracy. The SETTER web server together with the stand-alone implementation of the SETTER algorithm are freely accessible at http://siret.cz/setter. PMID:22693209

SA-Mot: a web server for the identification of motifs of interest extracted from protein loops

PubMed Central

Regad, Leslie; Saladin, Adrien; Maupetit, Julien; Geneix, Colette; Camproux, Anne-Claude

2011-01-01

The detection of functional motifs is an important step for the determination of protein functions. We present here a new web server SA-Mot (Structural Alphabet Motif) for the extraction and location of structural motifs of interest from protein loops. Contrary to other methods, SA-Mot does not focus only on functional motifs, but it extracts recurrent and conserved structural motifs involved in structural redundancy of loops. SA-Mot uses the structural word notion to extract all structural motifs from uni-dimensional sequences corresponding to loop structures. Then, SA-Mot provides a description of these structural motifs using statistics computed in the loop data set and in SCOP superfamily, sequence and structural parameters. SA-Mot results correspond to an interactive table listing all structural motifs extracted from a target structure and their associated descriptors. Using this information, the users can easily locate loop regions that are important for the protein folding and function. The SA-Mot web server is available at http://sa-mot.mti.univ-paris-diderot.fr. PMID:21665924

SA-Mot: a web server for the identification of motifs of interest extracted from protein loops.

PubMed

Regad, Leslie; Saladin, Adrien; Maupetit, Julien; Geneix, Colette; Camproux, Anne-Claude

2011-07-01

The detection of functional motifs is an important step for the determination of protein functions. We present here a new web server SA-Mot (Structural Alphabet Motif) for the extraction and location of structural motifs of interest from protein loops. Contrary to other methods, SA-Mot does not focus only on functional motifs, but it extracts recurrent and conserved structural motifs involved in structural redundancy of loops. SA-Mot uses the structural word notion to extract all structural motifs from uni-dimensional sequences corresponding to loop structures. Then, SA-Mot provides a description of these structural motifs using statistics computed in the loop data set and in SCOP superfamily, sequence and structural parameters. SA-Mot results correspond to an interactive table listing all structural motifs extracted from a target structure and their associated descriptors. Using this information, the users can easily locate loop regions that are important for the protein folding and function. The SA-Mot web server is available at http://sa-mot.mti.univ-paris-diderot.fr.

Overcoming Sequence Misalignments with Weighted Structural Superposition

PubMed Central

Khazanov, Nickolay A.; Damm-Ganamet, Kelly L.; Quang, Daniel X.; Carlson, Heather A.

2012-01-01

An appropriate structural superposition identifies similarities and differences between homologous proteins that are not evident from sequence alignments alone. We have coupled our Gaussian-weighted RMSD (wRMSD) tool with a sequence aligner and seed extension (SE) algorithm to create a robust technique for overlaying structures and aligning sequences of homologous proteins (HwRMSD). HwRMSD overcomes errors in the initial sequence alignment that would normally propagate into a standard RMSD overlay. SE can generate a corrected sequence alignment from the improved structural superposition obtained by wRMSD. HwRMSD’s robust performance and its superiority over standard RMSD are demonstrated over a range of homologous proteins. Its better overlay results in corrected sequence alignments with good agreement to HOMSTRAD. Finally, HwRMSD is compared to established structural alignment methods: FATCAT, SSM, CE, and Dalilite. Most methods are comparable at placing residue pairs within 2 Å, but HwRMSD places many more residue pairs within 1 Å, providing a clear advantage. Such high accuracy is essential in drug design, where small distances can have a large impact on computational predictions. This level of accuracy is also needed to correct sequence alignments in an automated fashion, especially for omics-scale analysis. HwRMSD can align homologs with low sequence identity and large conformational differences, cases where both sequence-based and structural-based methods may fail. The HwRMSD pipeline overcomes the dependency of structural overlays on initial sequence pairing and removes the need to determine the best sequence-alignment method, substitution matrix, and gap parameters for each unique pair of homologs. PMID:22733542

The role and production of polar/subtropical jet superpositions in two high-impact weather events over North America

NASA Astrophysics Data System (ADS)

Winters, Andrew C.

Careful observational work has demonstrated that the tropopause is typically characterized by a three-step pole-to-equator structure, with each break between steps in the tropopause height associated with a jet stream. While the two jet streams, the polar and subtropical jets, typically occupy different latitude bands, their separation can occasionally vanish, resulting in a vertical superposition of the two jets. A cursory examination of a number of historical and recent high-impact weather events over North America and the North Atlantic indicates that superposed jets can be an important component of their evolution. Consequently, this dissertation examines two recent jet superposition cases, the 18--20 December 2009 Mid-Atlantic Blizzard and the 1--3 May 2010 Nashville Flood, in an effort (1) to determine the specific influence that a superposed jet can have on the development of a high-impact weather event and (2) to illuminate the processes that facilitated the production of a superposition in each case. An examination of these cases from a basic-state variable and PV inversion perspective demonstrates that elements of both the remote and local synoptic environment are important to consider while diagnosing the development of a jet superposition. Specifically, the process of jet superposition begins with the remote production of a cyclonic (anticyclonic) tropopause disturbance at high (low) latitudes. The cyclonic circulation typically originates at polar latitudes, while organized tropical convection can encourage the development of an anticyclonic circulation anomaly within the tropical upper-troposphere. The concurrent advection of both anomalies towards middle latitudes subsequently allows their individual circulations to laterally displace the location of the individual tropopause breaks. Once the two circulation anomalies position the polar and subtropical tropopause breaks in close proximity to one another, elements within the local environment, such as proximate convection or transverse vertical circulations, can work to further deform the tropopause and to aid in the production of the two-step tropopause structure characteristic of a superposed jet. The analysis also demonstrates that the intensified transverse vertical circulation that accompanies a superposed jet serves as the primary mechanism through which it can influence the evolution of a high-impact weather event.

HARMONY: a server for the assessment of protein structures

PubMed Central

Pugalenthi, G.; Shameer, K.; Srinivasan, N.; Sowdhamini, R.

2006-01-01

Protein structure validation is an important step in computational modeling and structure determination. Stereochemical assessment of protein structures examine internal parameters such as bond lengths and Ramachandran (φ,ψ) angles. Gross structure prediction methods such as inverse folding procedure and structure determination especially at low resolution can sometimes give rise to models that are incorrect due to assignment of misfolds or mistracing of electron density maps. Such errors are not reflected as strain in internal parameters. HARMONY is a procedure that examines the compatibility between the sequence and the structure of a protein by assigning scores to individual residues and their amino acid exchange patterns after considering their local environments. Local environments are described by the backbone conformation, solvent accessibility and hydrogen bonding patterns. We are now providing HARMONY through a web server such that users can submit their protein structure files and, if required, the alignment of homologous sequences. Scores are mapped on the structure for subsequent examination that is useful to also recognize regions of possible local errors in protein structures. HARMONY server is located at PMID:16844999

Sequence-similar, structure-dissimilar protein pairs in the PDB.

PubMed

Kosloff, Mickey; Kolodny, Rachel

2008-05-01

It is often assumed that in the Protein Data Bank (PDB), two proteins with similar sequences will also have similar structures. Accordingly, it has proved useful to develop subsets of the PDB from which "redundant" structures have been removed, based on a sequence-based criterion for similarity. Similarly, when predicting protein structure using homology modeling, if a template structure for modeling a target sequence is selected by sequence alone, this implicitly assumes that all sequence-similar templates are equivalent. Here, we show that this assumption is often not correct and that standard approaches to create subsets of the PDB can lead to the loss of structurally and functionally important information. We have carried out sequence-based structural superpositions and geometry-based structural alignments of a large number of protein pairs to determine the extent to which sequence similarity ensures structural similarity. We find many examples where two proteins that are similar in sequence have structures that differ significantly from one another. The source of the structural differences usually has a functional basis. The number of such proteins pairs that are identified and the magnitude of the dissimilarity depend on the approach that is used to calculate the differences; in particular sequence-based structure superpositioning will identify a larger number of structurally dissimilar pairs than geometry-based structural alignments. When two sequences can be aligned in a statistically meaningful way, sequence-based structural superpositioning provides a meaningful measure of structural differences. This approach and geometry-based structure alignments reveal somewhat different information and one or the other might be preferable in a given application. Our results suggest that in some cases, notably homology modeling, the common use of nonredundant datasets, culled from the PDB based on sequence, may mask important structural and functional information. We have established a data base of sequence-similar, structurally dissimilar protein pairs that will help address this problem (http://luna.bioc.columbia.edu/rachel/seqsimstrdiff.htm).

Validating metal binding sites in macromolecule structures using the CheckMyMetal web server

PubMed Central

Zheng, Heping; Chordia, Mahendra D.; Cooper, David R.; Chruszcz, Maksymilian; Müller, Peter; Sheldrick, George M.

2015-01-01

Metals play vital roles in both the mechanism and architecture of biological macromolecules. Yet structures of metal-containing macromolecules where metals are misidentified and/or suboptimally modeled are abundant in the Protein Data Bank (PDB). This shows the need for a diagnostic tool to identify and correct such modeling problems with metal binding environments. The "CheckMyMetal" (CMM) web server (http://csgid.org/csgid/metal_sites/) is a sophisticated, user-friendly web-based method to evaluate metal binding sites in macromolecular structures in respect to 7350 metal binding sites observed in a benchmark dataset of 2304 high resolution crystal structures. The protocol outlines how the CMM server can be used to detect geometric and other irregularities in the structures of metal binding sites and alert researchers to potential errors in metal assignment. The protocol also gives practical guidelines for correcting problematic sites by modifying the metal binding environment and/or redefining metal identity in the PDB file. Several examples where this has led to meaningful results are described in the anticipated results section. CMM was designed for a broad audience—biomedical researchers studying metal-containing proteins and nucleic acids—but is equally well suited for structural biologists to validate new structures during modeling or refinement. The CMM server takes the coordinates of a metal-containing macromolecule structure in the PDB format as input and responds within a few seconds for a typical protein structure modeled with a few hundred amino acids. PMID:24356774

Tertiary structure prediction and identification of druggable pocket in the cancer biomarker – Osteopontin-c

PubMed Central

2014-01-01

Background Osteopontin (Eta, secreted sialoprotein 1, opn) is secreted from different cell types including cancer cells. Three splice variant forms namely osteopontin-a, osteopontin-b and osteopontin-c have been identified. The main astonishing feature is that osteopontin-c is found to be elevated in almost all types of cancer cells. This was the vital point to consider it for sequence analysis and structure predictions which provide ample chances for prognostic, therapeutic and preventive cancer research. Methods Osteopontin-c gene sequence was determined from Breast Cancer sample and was translated to protein sequence. It was then analyzed using various software and web tools for binding pockets, docking and druggability analysis. Due to the lack of homological templates, tertiary structure was predicted using ab-initio method server – I-TASSER and was evaluated after refinement using web tools. Refined structure was compared with known bone sialoprotein electron microscopic structure and docked with CD44 for binding analysis and binding pockets were identified for drug designing. Results Signal sequence of about sixteen amino acid residues was identified using signal sequence prediction servers. Due to the absence of known structures of similar proteins, three dimensional structure of osteopontin-c was predicted using I-TASSER server. The predicted structure was refined with the help of SUMMA server and was validated using SAVES server. Molecular dynamic analysis was carried out using GROMACS software. The final model was built and was used for docking with CD44. Druggable pockets were identified using pocket energies. Conclusions The tertiary structure of osteopontin-c was predicted successfully using the ab-initio method and the predictions showed that osteopontin-c is of fibrous nature comparable to firbronectin. Docking studies showed the significant similarities of QSAET motif in the interaction of CD44 and osteopontins between the normal and splice variant forms of osteopontins and binding pockets analyses revealed several pockets which paved the way to the identification of a druggable pocket. PMID:24401206

Quantum-mechanics-derived 13Cα chemical shift server (CheShift) for protein structure validation

PubMed Central

Vila, Jorge A.; Arnautova, Yelena A.; Martin, Osvaldo A.; Scheraga, Harold A.

2009-01-01

A server (CheShift) has been developed to predict 13Cα chemical shifts of protein structures. It is based on the generation of 696,916 conformations as a function of the φ, ψ, ω, χ1 and χ2 torsional angles for all 20 naturally occurring amino acids. Their 13Cα chemical shifts were computed at the DFT level of theory with a small basis set and extrapolated, with an empirically-determined linear regression formula, to reproduce the values obtained with a larger basis set. Analysis of the accuracy and sensitivity of the CheShift predictions, in terms of both the correlation coefficient R and the conformational-averaged rmsd between the observed and predicted 13Cα chemical shifts, was carried out for 3 sets of conformations: (i) 36 x-ray-derived protein structures solved at 2.3 Å or better resolution, for which sets of 13Cα chemical shifts were available; (ii) 15 pairs of x-ray and NMR-derived sets of protein conformations; and (iii) a set of decoys for 3 proteins showing an rmsd with respect to the x-ray structure from which they were derived of up to 3 Å. Comparative analysis carried out with 4 popular servers, namely SHIFTS, SHIFTX, SPARTA, and PROSHIFT, for these 3 sets of conformations demonstrated that CheShift is the most sensitive server with which to detect subtle differences between protein models and, hence, to validate protein structures determined by either x-ray or NMR methods, if the observed 13Cα chemical shifts are available. CheShift is available as a web server. PMID:19805131

SU-E-T-91: Accuracy of Dose Calculation Algorithms for Patients Undergoing Stereotactic Ablative Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tajaldeen, A; Ramachandran, P; Geso, M

2015-06-15

Purpose: The purpose of this study was to investigate and quantify the variation in dose distributions in small field lung cancer radiotherapy using seven different dose calculation algorithms. Methods: The study was performed in 21 lung cancer patients who underwent Stereotactic Ablative Body Radiotherapy (SABR). Two different methods (i) Same dose coverage to the target volume (named as same dose method) (ii) Same monitor units in all algorithms (named as same monitor units) were used for studying the performance of seven different dose calculation algorithms in XiO and Eclipse treatment planning systems. The seven dose calculation algorithms include Superposition, Fastmore » superposition, Fast Fourier Transform ( FFT) Convolution, Clarkson, Anisotropic Analytic Algorithm (AAA), Acurous XB and pencil beam (PB) algorithms. Prior to this, a phantom study was performed to assess the accuracy of these algorithms. Superposition algorithm was used as a reference algorithm in this study. The treatment plans were compared using different dosimetric parameters including conformity, heterogeneity and dose fall off index. In addition to this, the dose to critical structures like lungs, heart, oesophagus and spinal cord were also studied. Statistical analysis was performed using Prism software. Results: The mean±stdev with conformity index for Superposition, Fast superposition, Clarkson and FFT convolution algorithms were 1.29±0.13, 1.31±0.16, 2.2±0.7 and 2.17±0.59 respectively whereas for AAA, pencil beam and Acurous XB were 1.4±0.27, 1.66±0.27 and 1.35±0.24 respectively. Conclusion: Our study showed significant variations among the seven different algorithms. Superposition and AcurosXB algorithms showed similar values for most of the dosimetric parameters. Clarkson, FFT convolution and pencil beam algorithms showed large differences as compared to superposition algorithms. Based on our study, we recommend Superposition and AcurosXB algorithms as the first choice of algorithms in lung cancer radiotherapy involving small fields. However, further investigation by Monte Carlo simulation is required to confirm our results.« less

Java RMI Software Technology for the Payload Planning System of the International Space Station

NASA Technical Reports Server (NTRS)

Bryant, Barrett R.

1999-01-01

The Payload Planning System is for experiment planning on the International Space Station. The planning process has a number of different aspects which need to be stored in a database which is then used to generate reports on the planning process in a variety of formats. This process is currently structured as a 3-tier client/server software architecture comprised of a Java applet at the front end, a Java server in the middle, and an Oracle database in the third tier. This system presently uses CGI, the Common Gateway Interface, to communicate between the user-interface and server tiers and Active Data Objects (ADO) to communicate between the server and database tiers. This project investigated other methods and tools for performing the communications between the three tiers of the current system so that both the system performance and software development time could be improved. We specifically found that for the hardware and software platforms that PPS is required to run on, the best solution is to use Java Remote Method Invocation (RMI) for communication between the client and server and SQLJ (Structured Query Language for Java) for server interaction with the database. Prototype implementations showed that RMI combined with SQLJ significantly improved performance and also greatly facilitated construction of the communication software.

Elementary Green function as an integral superposition of Gaussian beams in inhomogeneous anisotropic layered structures in Cartesian coordinates

NASA Astrophysics Data System (ADS)

Červený, Vlastislav; Pšenčík, Ivan

2017-08-01

Integral superposition of Gaussian beams is a useful generalization of the standard ray theory. It removes some of the deficiencies of the ray theory like its failure to describe properly behaviour of waves in caustic regions. It also leads to a more efficient computation of seismic wavefields since it does not require the time-consuming two-point ray tracing. We present the formula for a high-frequency elementary Green function expressed in terms of the integral superposition of Gaussian beams for inhomogeneous, isotropic or anisotropic, layered structures, based on the dynamic ray tracing (DRT) in Cartesian coordinates. For the evaluation of the superposition formula, it is sufficient to solve the DRT in Cartesian coordinates just for the point-source initial conditions. Moreover, instead of seeking 3 × 3 paraxial matrices in Cartesian coordinates, it is sufficient to seek just 3 × 2 parts of these matrices. The presented formulae can be used for the computation of the elementary Green function corresponding to an arbitrary direct, multiply reflected/transmitted, unconverted or converted, independently propagating elementary wave of any of the three modes, P, S1 and S2. Receivers distributed along or in a vicinity of a target surface may be situated at an arbitrary part of the medium, including ray-theory shadow regions. The elementary Green function formula can be used as a basis for the computation of wavefields generated by various types of point sources (explosive, moment tensor).

Sequence harmony: detecting functional specificity from alignments

PubMed Central

Feenstra, K. Anton; Pirovano, Walter; Krab, Klaas; Heringa, Jaap

2007-01-01

Multiple sequence alignments are often used for the identification of key specificity-determining residues within protein families. We present a web server implementation of the Sequence Harmony (SH) method previously introduced. SH accurately detects subfamily specific positions from a multiple alignment by scoring compositional differences between subfamilies, without imposing conservation. The SH web server allows a quick selection of subtype specific sites from a multiple alignment given a subfamily grouping. In addition, it allows the predicted sites to be directly mapped onto a protein structure and displayed. We demonstrate the use of the SH server using the family of plant mitochondrial alternative oxidases (AOX). In addition, we illustrate the usefulness of combining sequence and structural information by showing that the predicted sites are clustered into a few distinct regions in an AOX homology model. The SH web server can be accessed at www.ibi.vu.nl/programs/seqharmwww. PMID:17584793

ArachnoServer 3.0: an online resource for automated discovery, analysis and annotation of spider toxins.

PubMed

Pineda, Sandy S; Chaumeil, Pierre-Alain; Kunert, Anne; Kaas, Quentin; Thang, Mike W C; Le, Lien; Nuhn, Michael; Herzig, Volker; Saez, Natalie J; Cristofori-Armstrong, Ben; Anangi, Raveendra; Senff, Sebastian; Gorse, Dominique; King, Glenn F

2018-03-15

ArachnoServer is a manually curated database that consolidates information on the sequence, structure, function and pharmacology of spider-venom toxins. Although spider venoms are complex chemical arsenals, the primary constituents are small disulfide-bridged peptides that target neuronal ion channels and receptors. Due to their high potency and selectivity, these peptides have been developed as pharmacological tools, bioinsecticides and drug leads. A new version of ArachnoServer (v3.0) has been developed that includes a bioinformatics pipeline for automated detection and analysis of peptide toxin transcripts in assembled venom-gland transcriptomes. ArachnoServer v3.0 was updated with the latest sequence, structure and functional data, the search-by-mass feature has been enhanced, and toxin cards provide additional information about each mature toxin. http://arachnoserver.org. support@arachnoserver.org. Supplementary data are available at Bioinformatics online.

SU-D-BRD-02: A Web-Based Image Processing and Plan Evaluation Platform (WIPPEP) for Future Cloud-Based Radiotherapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chai, X; Liu, L; Xing, L

Purpose: Visualization and processing of medical images and radiation treatment plan evaluation have traditionally been constrained to local workstations with limited computation power and ability of data sharing and software update. We present a web-based image processing and planning evaluation platform (WIPPEP) for radiotherapy applications with high efficiency, ubiquitous web access, and real-time data sharing. Methods: This software platform consists of three parts: web server, image server and computation server. Each independent server communicates with each other through HTTP requests. The web server is the key component that provides visualizations and user interface through front-end web browsers and relay informationmore » to the backend to process user requests. The image server serves as a PACS system. The computation server performs the actual image processing and dose calculation. The web server backend is developed using Java Servlets and the frontend is developed using HTML5, Javascript, and jQuery. The image server is based on open source DCME4CHEE PACS system. The computation server can be written in any programming language as long as it can send/receive HTTP requests. Our computation server was implemented in Delphi, Python and PHP, which can process data directly or via a C++ program DLL. Results: This software platform is running on a 32-core CPU server virtually hosting the web server, image server, and computation servers separately. Users can visit our internal website with Chrome browser, select a specific patient, visualize image and RT structures belonging to this patient and perform image segmentation running Delphi computation server and Monte Carlo dose calculation on Python or PHP computation server. Conclusion: We have developed a webbased image processing and plan evaluation platform prototype for radiotherapy. This system has clearly demonstrated the feasibility of performing image processing and plan evaluation platform through a web browser and exhibited potential for future cloud based radiotherapy.« less

CABS-flex: server for fast simulation of protein structure fluctuations

PubMed Central

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2013-01-01

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model–based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics—a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions. PMID:23658222

CABS-flex: Server for fast simulation of protein structure fluctuations.

PubMed

Jamroz, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2013-07-01

The CABS-flex server (http://biocomp.chem.uw.edu.pl/CABSflex) implements CABS-model-based protocol for the fast simulations of near-native dynamics of globular proteins. In this application, the CABS model was shown to be a computationally efficient alternative to all-atom molecular dynamics--a classical simulation approach. The simulation method has been validated on a large set of molecular dynamics simulation data. Using a single input (user-provided file in PDB format), the CABS-flex server outputs an ensemble of protein models (in all-atom PDB format) reflecting the flexibility of the input structure, together with the accompanying analysis (residue mean-square-fluctuation profile and others). The ensemble of predicted models can be used in structure-based studies of protein functions and interactions.

Geospatial Authentication

NASA Technical Reports Server (NTRS)

Lyle, Stacey D.

2009-01-01

A software package that has been designed to allow authentication for determining if the rover(s) is/are within a set of boundaries or a specific area to access critical geospatial information by using GPS signal structures as a means to authenticate mobile devices into a network wirelessly and in real-time has been developed. The advantage lies in that the system only allows those with designated geospatial boundaries or areas into the server. The Geospatial Authentication software has two parts Server and Client. The server software is a virtual private network (VPN) developed in Linux operating system using Perl programming language. The server can be a stand-alone VPN server or can be combined with other applications and services. The client software is a GUI Windows CE software, or Mobile Graphical Software, that allows users to authenticate into a network. The purpose of the client software is to pass the needed satellite information to the server for authentication.

T-RMSD: a web server for automated fine-grained protein structural classification.

PubMed

Magis, Cedrik; Di Tommaso, Paolo; Notredame, Cedric

2013-07-01

This article introduces the T-RMSD web server (tree-based on root-mean-square deviation), a service allowing the online computation of structure-based protein classification. It has been developed to address the relation between structural and functional similarity in proteins, and it allows a fine-grained structural clustering of a given protein family or group of structurally related proteins using distance RMSD (dRMSD) variations. These distances are computed between all pairs of equivalent residues, as defined by the ungapped columns within a given multiple sequence alignment. Using these generated distance matrices (one per equivalent position), T-RMSD produces a structural tree with support values for each cluster node, reminiscent of bootstrap values. These values, associated with the tree topology, allow a quantitative estimate of structural distances between proteins or group of proteins defined by the tree topology. The clusters thus defined have been shown to be structurally and functionally informative. The T-RMSD web server is a free website open to all users and available at http://tcoffee.crg.cat/apps/tcoffee/do:trmsd.

T-RMSD: a web server for automated fine-grained protein structural classification

PubMed Central

Magis, Cedrik; Di Tommaso, Paolo; Notredame, Cedric

2013-01-01

This article introduces the T-RMSD web server (tree-based on root-mean-square deviation), a service allowing the online computation of structure-based protein classification. It has been developed to address the relation between structural and functional similarity in proteins, and it allows a fine-grained structural clustering of a given protein family or group of structurally related proteins using distance RMSD (dRMSD) variations. These distances are computed between all pairs of equivalent residues, as defined by the ungapped columns within a given multiple sequence alignment. Using these generated distance matrices (one per equivalent position), T-RMSD produces a structural tree with support values for each cluster node, reminiscent of bootstrap values. These values, associated with the tree topology, allow a quantitative estimate of structural distances between proteins or group of proteins defined by the tree topology. The clusters thus defined have been shown to be structurally and functionally informative. The T-RMSD web server is a free website open to all users and available at http://tcoffee.crg.cat/apps/tcoffee/do:trmsd. PMID:23716642

The new protein topology graph library web server.

PubMed

Schäfer, Tim; Scheck, Andreas; Bruneß, Daniel; May, Patrick; Koch, Ina

2016-02-01

We present a new, extended version of the Protein Topology Graph Library web server. The Protein Topology Graph Library describes the protein topology on the super-secondary structure level. It allows to compute and visualize protein ligand graphs and search for protein structural motifs. The new server features additional information on ligand binding to secondary structure elements, increased usability and an application programming interface (API) to retrieve data, allowing for an automated analysis of protein topology. The Protein Topology Graph Library server is freely available on the web at http://ptgl.uni-frankfurt.de. The website is implemented in PHP, JavaScript, PostgreSQL and Apache. It is supported by all major browsers. The VPLG software that was used to compute the protein ligand graphs and all other data in the database is available under the GNU public license 2.0 from http://vplg.sourceforge.net. tim.schaefer@bioinformatik.uni-frankfurt.de; ina.koch@bioinformatik.uni-frankfurt.de Supplementary data are available at Bioinformatics online. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

RStrucFam: a web server to associate structure and cognate RNA for RNA-binding proteins from sequence information.

PubMed

Ghosh, Pritha; Mathew, Oommen K; Sowdhamini, Ramanathan

2016-10-07

RNA-binding proteins (RBPs) interact with their cognate RNA(s) to form large biomolecular assemblies. They are versatile in their functionality and are involved in a myriad of processes inside the cell. RBPs with similar structural features and common biological functions are grouped together into families and superfamilies. It will be useful to obtain an early understanding and association of RNA-binding property of sequences of gene products. Here, we report a web server, RStrucFam, to predict the structure, type of cognate RNA(s) and function(s) of proteins, where possible, from mere sequence information. The web server employs Hidden Markov Model scan (hmmscan) to enable association to a back-end database of structural and sequence families. The database (HMMRBP) comprises of 437 HMMs of RBP families of known structure that have been generated using structure-based sequence alignments and 746 sequence-centric RBP family HMMs. The input protein sequence is associated with structural or sequence domain families, if structure or sequence signatures exist. In case of association of the protein with a family of known structures, output features like, multiple structure-based sequence alignment (MSSA) of the query with all others members of that family is provided. Further, cognate RNA partner(s) for that protein, Gene Ontology (GO) annotations, if any and a homology model of the protein can be obtained. The users can also browse through the database for details pertaining to each family, protein or RNA and their related information based on keyword search or RNA motif search. RStrucFam is a web server that exploits structurally conserved features of RBPs, derived from known family members and imprinted in mathematical profiles, to predict putative RBPs from sequence information. Proteins that fail to associate with such structure-centric families are further queried against the sequence-centric RBP family HMMs in the HMMRBP database. Further, all other essential information pertaining to an RBP, like overall function annotations, are provided. The web server can be accessed at the following link: http://caps.ncbs.res.in/rstrucfam .

Development of a Cloud Computing-Based Pier Type Port Structure Stability Evaluation Platform Using Fiber Bragg Grating Sensors.

PubMed

Jo, Byung Wan; Jo, Jun Ho; Khan, Rana Muhammad Asad; Kim, Jung Hoon; Lee, Yun Sung

2018-05-23

Structure Health Monitoring is a topic of great interest in port structures due to the ageing of structures and the limitations of evaluating structures. This paper presents a cloud computing-based stability evaluation platform for a pier type port structure using Fiber Bragg Grating (FBG) sensors in a system consisting of a FBG strain sensor, FBG displacement gauge, FBG angle meter, gateway, and cloud computing-based web server. The sensors were installed on core components of the structure and measurements were taken to evaluate the structures. The measurement values were transmitted to the web server via the gateway to analyze and visualize them. All data were analyzed and visualized in the web server to evaluate the structure based on the safety evaluation index (SEI). The stability evaluation platform for pier type port structures involves the efficient monitoring of the structures which can be carried out easily anytime and anywhere by converging new technologies such as cloud computing and FBG sensors. In addition, the platform has been successfully implemented at “Maryang Harbor” situated in Maryang-Meyon of Korea to test its durability.

CASTp 3.0: computed atlas of surface topography of proteins.

PubMed

Tian, Wei; Chen, Chang; Lei, Xue; Zhao, Jieling; Liang, Jie

2018-06-01

Geometric and topological properties of protein structures, including surface pockets, interior cavities and cross channels, are of fundamental importance for proteins to carry out their functions. Computed Atlas of Surface Topography of proteins (CASTp) is a web server that provides online services for locating, delineating and measuring these geometric and topological properties of protein structures. It has been widely used since its inception in 2003. In this article, we present the latest version of the web server, CASTp 3.0. CASTp 3.0 continues to provide reliable and comprehensive identifications and quantifications of protein topography. In addition, it now provides: (i) imprints of the negative volumes of pockets, cavities and channels, (ii) topographic features of biological assemblies in the Protein Data Bank, (iii) improved visualization of protein structures and pockets, and (iv) more intuitive structural and annotated information, including information of secondary structure, functional sites, variant sites and other annotations of protein residues. The CASTp 3.0 web server is freely accessible at http://sts.bioe.uic.edu/castp/.

PDBsum: Structural summaries of PDB entries.

PubMed

Laskowski, Roman A; Jabłońska, Jagoda; Pravda, Lukáš; Vařeková, Radka Svobodová; Thornton, Janet M

2018-01-01

PDBsum is a web server providing structural information on the entries in the Protein Data Bank (PDB). The analyses are primarily image-based and include protein secondary structure, protein-ligand and protein-DNA interactions, PROCHECK analyses of structural quality, and many others. The 3D structures can be viewed interactively in RasMol, PyMOL, and a JavaScript viewer called 3Dmol.js. Users can upload their own PDB files and obtain a set of password-protected PDBsum analyses for each. The server is freely accessible to all at: http://www.ebi.ac.uk/pdbsum. © 2017 The Protein Society.

SQLGEN: a framework for rapid client-server database application development.

PubMed

Nadkarni, P M; Cheung, K H

1995-12-01

SQLGEN is a framework for rapid client-server relational database application development. It relies on an active data dictionary on the client machine that stores metadata on one or more database servers to which the client may be connected. The dictionary generates dynamic Structured Query Language (SQL) to perform common database operations; it also stores information about the access rights of the user at log-in time, which is used to partially self-configure the behavior of the client to disable inappropriate user actions. SQLGEN uses a microcomputer database as the client to store metadata in relational form, to transiently capture server data in tables, and to allow rapid application prototyping followed by porting to client-server mode with modest effort. SQLGEN is currently used in several production biomedical databases.

Designing and Implementation of River Classification Assistant Management System

NASA Astrophysics Data System (ADS)

Zhao, Yinjun; Jiang, Wenyuan; Yang, Rujun; Yang, Nan; Liu, Haiyan

2018-03-01

In an earlier publication, we proposed a new Decision Classifier (DCF) for Chinese river classification based on their structures. To expand, enhance and promote the application of the DCF, we build a computer system to support river classification named River Classification Assistant Management System. Based on ArcEngine and ArcServer platform, this system implements many functions such as data management, extraction of river network, river classification, and results publication under combining Client / Server with Browser / Server framework.

PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins.

PubMed

Hussein, Hiba Abi; Borrel, Alexandre; Geneix, Colette; Petitjean, Michel; Regad, Leslie; Camproux, Anne-Claude

2015-07-01

Predicting protein pocket's ability to bind drug-like molecules with high affinity, i.e. druggability, is of major interest in the target identification phase of drug discovery. Therefore, pocket druggability investigations represent a key step of compound clinical progression projects. Currently computational druggability prediction models are attached to one unique pocket estimation method despite pocket estimation uncertainties. In this paper, we propose 'PockDrug-Server' to predict pocket druggability, efficient on both (i) estimated pockets guided by the ligand proximity (extracted by proximity to a ligand from a holo protein structure) and (ii) estimated pockets based solely on protein structure information (based on amino atoms that form the surface of potential binding cavities). PockDrug-Server provides consistent druggability results using different pocket estimation methods. It is robust with respect to pocket boundary and estimation uncertainties, thus efficient using apo pockets that are challenging to estimate. It clearly distinguishes druggable from less druggable pockets using different estimation methods and outperformed recent druggability models for apo pockets. It can be carried out from one or a set of apo/holo proteins using different pocket estimation methods proposed by our web server or from any pocket previously estimated by the user. PockDrug-Server is publicly available at: http://pockdrug.rpbs.univ-paris-diderot.fr. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

RigFit: a new approach to superimposing ligand molecules.

PubMed

Lemmen, C; Hiller, C; Lengauer, T

1998-09-01

If structural knowledge of a receptor under consideration is lacking, drug design approaches focus on similarity or dissimilarity analysis of putative ligands. In this context the mutual ligand superposition is of utmost importance. Methods that are rapid enough to facilitate interactive usage, that allow to process sets of conformers and that enable database screening are of special interest here. The ability to superpose molecular fragments instead of entire molecules has proven to be helpful too. The RIGFIT approach meets these requirements and has several additional advantages. In three distinct test applications, we evaluated how closely we can approximate the observed relative orientation for a set of known crystal structures, we employed RIGFIT as a fragment placement procedure, and we performed a fragment-based database screening. The run time of RIGFIT can be traded off against its accuracy. To be competitive in accuracy with another state-of-the-art alignment tool, with which we compare our method explicitly, computing times of about 6 s per superposition on a common day workstation are required. If longer run times can be afforded the accuracy increases significantly. RIGFIT is part of the flexible superposition software FLEXS which can be accessed on the WWW [http:/(/)cartan.gmd.de/FlexS].

Web Service Distributed Management Framework for Autonomic Server Virtualization

NASA Astrophysics Data System (ADS)

Solomon, Bogdan; Ionescu, Dan; Litoiu, Marin; Mihaescu, Mircea

Virtualization for the x86 platform has imposed itself recently as a new technology that can improve the usage of machines in data centers and decrease the cost and energy of running a high number of servers. Similar to virtualization, autonomic computing and more specifically self-optimization, aims to improve server farm usage through provisioning and deprovisioning of instances as needed by the system. Autonomic systems are able to determine the optimal number of server machines - real or virtual - to use at a given time, and add or remove servers from a cluster in order to achieve optimal usage. While provisioning and deprovisioning of servers is very important, the way the autonomic system is built is also very important, as a robust and open framework is needed. One such management framework is the Web Service Distributed Management (WSDM) system, which is an open standard of the Organization for the Advancement of Structured Information Standards (OASIS). This paper presents an open framework built on top of the WSDM specification, which aims to provide self-optimization for applications servers residing on virtual machines.

InterEvDock: a docking server to predict the structure of protein–protein interactions using evolutionary information

PubMed Central

Yu, Jinchao; Vavrusa, Marek; Andreani, Jessica; Rey, Julien; Tufféry, Pierre; Guerois, Raphaël

2016-01-01

The structural modeling of protein–protein interactions is key in understanding how cell machineries cross-talk with each other. Molecular docking simulations provide efficient means to explore how two unbound protein structures interact. InterEvDock is a server for protein docking based on a free rigid-body docking strategy. A systematic rigid-body docking search is performed using the FRODOCK program and the resulting models are re-scored with InterEvScore and SOAP-PP statistical potentials. The InterEvScore potential was specifically designed to integrate co-evolutionary information in the docking process. InterEvDock server is thus particularly well suited in case homologous sequences are available for both binding partners. The server returns 10 structures of the most likely consensus models together with 10 predicted residues most likely involved in the interface. In 91% of all complexes tested in the benchmark, at least one residue out of the 10 predicted is involved in the interface, providing useful guidelines for mutagenesis. InterEvDock is able to identify a correct model among the top10 models for 49% of the rigid-body cases with evolutionary information, making it a unique and efficient tool to explore structural interactomes under an evolutionary perspective. The InterEvDock web interface is available at http://bioserv.rpbs.univ-paris-diderot.fr/services/InterEvDock/. PMID:27131368

Integrated databanks access and sequence/structure analysis services at the PBIL.

PubMed

Perrière, Guy; Combet, Christophe; Penel, Simon; Blanchet, Christophe; Thioulouse, Jean; Geourjon, Christophe; Grassot, Julien; Charavay, Céline; Gouy, Manolo; Duret, Laurent; Deléage, Gilbert

2003-07-01

The World Wide Web server of the PBIL (Pôle Bioinformatique Lyonnais) provides on-line access to sequence databanks and to many tools of nucleic acid and protein sequence analyses. This server allows to query nucleotide sequence banks in the EMBL and GenBank formats and protein sequence banks in the SWISS-PROT and PIR formats. The query engine on which our data bank access is based is the ACNUC system. It allows the possibility to build complex queries to access functional zones of biological interest and to retrieve large sequence sets. Of special interest are the unique features provided by this system to query the data banks of gene families developed at the PBIL. The server also provides access to a wide range of sequence analysis methods: similarity search programs, multiple alignments, protein structure prediction and multivariate statistics. An originality of this server is the integration of these two aspects: sequence retrieval and sequence analysis. Indeed, thanks to the introduction of re-usable lists, it is possible to perform treatments on large sets of data. The PBIL server can be reached at: http://pbil.univ-lyon1.fr.

[Design and implementation of medical instrument standard information retrieval system based on APS.NET].

PubMed

Yu, Kaijun

2010-07-01

This paper Analys the design goals of Medical Instrumentation standard information retrieval system. Based on the B /S structure,we established a medical instrumentation standard retrieval system with ASP.NET C # programming language, IIS f Web server, SQL Server 2000 database, in the. NET environment. The paper also Introduces the system structure, retrieval system modules, system development environment and detailed design of the system.

CPHmodels-3.0--remote homology modeling using structure-guided sequence profiles.

PubMed

Nielsen, Morten; Lundegaard, Claus; Lund, Ole; Petersen, Thomas Nordahl

2010-07-01

CPHmodels-3.0 is a web server predicting protein 3D structure by use of single template homology modeling. The server employs a hybrid of the scoring functions of CPHmodels-2.0 and a novel remote homology-modeling algorithm. A query sequence is first attempted modeled using the fast CPHmodels-2.0 profile-profile scoring function suitable for close homology modeling. The new computational costly remote homology-modeling algorithm is only engaged provided that no suitable PDB template is identified in the initial search. CPHmodels-3.0 was benchmarked in the CASP8 competition and produced models for 94% of the targets (117 out of 128), 74% were predicted as high reliability models (87 out of 117). These achieved an average RMSD of 4.6 A when superimposed to the 3D structure. The remaining 26% low reliably models (30 out of 117) could superimpose to the true 3D structure with an average RMSD of 9.3 A. These performance values place the CPHmodels-3.0 method in the group of high performing 3D prediction tools. Beside its accuracy, one of the important features of the method is its speed. For most queries, the response time of the server is <20 min. The web server is available at http://www.cbs.dtu.dk/services/CPHmodels/.

AsteriX: a Web server to automatically extract ligand coordinates from figures in PDF articles.

PubMed

Lounnas, V; Vriend, G

2012-02-27

Coordinates describing the chemical structures of small molecules that are potential ligands for pharmaceutical targets are used at many stages of the drug design process. The coordinates of the vast majority of ligands can be obtained from either publicly accessible or commercial databases. However, interesting ligands sometimes are only available from the scientific literature, in which case their coordinates need to be reconstructed manually--a process that consists of a series of time-consuming steps. We present a Web server that helps reconstruct the three-dimensional (3D) coordinates of ligands for which a two-dimensional (2D) picture is available in a PDF file. The software, called AsteriX, analyses every picture contained in the PDF file and attempts to determine automatically whether or not it contains ligands. Areas in pictures that may contain molecular structures are processed to extract connectivity and atom type information that allow coordinates to be subsequently reconstructed. The AsteriX Web server was tested on a series of articles containing a large diversity in graphical representations. In total, 88% of 3249 ligand structures present in the test set were identified as chemical diagrams. Of these, about half were interpreted correctly as 3D structures, and a further one-third required only minor manual corrections. It is principally impossible to always correctly reconstruct 3D coordinates from pictures because there are many different protocols for drawing a 2D image of a ligand, but more importantly a wide variety of semantic annotations are possible. The AsteriX Web server therefore includes facilities that allow the users to augment partial or partially correct 3D reconstructions. All 3D reconstructions are submitted, checked, and corrected by the users domain at the server and are freely available for everybody. The coordinates of the reconstructed ligands are made available in a series of formats commonly used in drug design research. The AsteriX Web server is freely available at http://swift.cmbi.ru.nl/bitmapb/.

Template-free modeling by LEE and LEER in CASP11.

PubMed

Joung, InSuk; Lee, Sun Young; Cheng, Qianyi; Kim, Jong Yun; Joo, Keehyoung; Lee, Sung Jong; Lee, Jooyoung

2016-09-01

For the template-free modeling of human targets of CASP11, we utilized two of our modeling protocols, LEE and LEER. The LEE protocol took CASP11-released server models as the input and used some of them as templates for 3D (three-dimensional) modeling. The template selection procedure was based on the clustering of the server models aided by a community detection method of a server-model network. Restraining energy terms generated from the selected templates together with physical and statistical energy terms were used to build 3D models. Side-chains of the 3D models were rebuilt using target-specific consensus side-chain library along with the SCWRL4 rotamer library, which completed the LEE protocol. The first success factor of the LEE protocol was due to efficient server model screening. The average backbone accuracy of selected server models was similar to that of top 30% server models. The second factor was that a proper energy function along with our optimization method guided us, so that we successfully generated better quality models than the input template models. In 10 out of 24 cases, better backbone structures than the best of input template structures were generated. LEE models were further refined by performing restrained molecular dynamics simulations to generate LEER models. CASP11 results indicate that LEE models were better than the average template models in terms of both backbone structures and side-chain orientations. LEER models were of improved physical realism and stereo-chemistry compared to LEE models, and they were comparable to LEE models in the backbone accuracy. Proteins 2016; 84(Suppl 1):118-130. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

BetaTPred: prediction of beta-TURNS in a protein using statistical algorithms.

PubMed

Kaur, Harpreet; Raghava, G P S

2002-03-01

beta-turns play an important role from a structural and functional point of view. beta-turns are the most common type of non-repetitive structures in proteins and comprise on average, 25% of the residues. In the past numerous methods have been developed to predict beta-turns in a protein. Most of these prediction methods are based on statistical approaches. In order to utilize the full potential of these methods, there is a need to develop a web server. This paper describes a web server called BetaTPred, developed for predicting beta-TURNS in a protein from its amino acid sequence. BetaTPred allows the user to predict turns in a protein using existing statistical algorithms. It also allows to predict different types of beta-TURNS e.g. type I, I', II, II', VI, VIII and non-specific. This server assists the users in predicting the consensus beta-TURNS in a protein. The server is accessible from http://imtech.res.in/raghava/betatpred/

TCRmodel: high resolution modeling of T cell receptors from sequence.

PubMed

Gowthaman, Ragul; Pierce, Brian G

2018-05-22

T cell receptors (TCRs), along with antibodies, are responsible for specific antigen recognition in the adaptive immune response, and millions of unique TCRs are estimated to be present in each individual. Understanding the structural basis of TCR targeting has implications in vaccine design, autoimmunity, as well as T cell therapies for cancer. Given advances in deep sequencing leading to immune repertoire-level TCR sequence data, fast and accurate modeling methods are needed to elucidate shared and unique 3D structural features of these molecules which lead to their antigen targeting and cross-reactivity. We developed a new algorithm in the program Rosetta to model TCRs from sequence, and implemented this functionality in a web server, TCRmodel. This web server provides an easy to use interface, and models are generated quickly that users can investigate in the browser and download. Benchmarking of this method using a set of nonredundant recently released TCR crystal structures shows that models are accurate and compare favorably to models from another available modeling method. This server enables the community to obtain insights into TCRs of interest, and can be combined with methods to model and design TCR recognition of antigens. The TCRmodel server is available at: http://tcrmodel.ibbr.umd.edu/.

IRESPred: Web Server for Prediction of Cellular and Viral Internal Ribosome Entry Site (IRES)

PubMed Central

Kolekar, Pandurang; Pataskar, Abhijeet; Kulkarni-Kale, Urmila; Pal, Jayanta; Kulkarni, Abhijeet

2016-01-01

Cellular mRNAs are predominantly translated in a cap-dependent manner. However, some viral and a subset of cellular mRNAs initiate their translation in a cap-independent manner. This requires presence of a structured RNA element, known as, Internal Ribosome Entry Site (IRES) in their 5′ untranslated regions (UTRs). Experimental demonstration of IRES in UTR remains a challenging task. Computational prediction of IRES merely based on sequence and structure conservation is also difficult, particularly for cellular IRES. A web server, IRESPred is developed for prediction of both viral and cellular IRES using Support Vector Machine (SVM). The predictive model was built using 35 features that are based on sequence and structural properties of UTRs and the probabilities of interactions between UTR and small subunit ribosomal proteins (SSRPs). The model was found to have 75.51% accuracy, 75.75% sensitivity, 75.25% specificity, 75.75% precision and Matthews Correlation Coefficient (MCC) of 0.51 in blind testing. IRESPred was found to perform better than the only available viral IRES prediction server, VIPS. The IRESPred server is freely available at http://bioinfo.net.in/IRESPred/. PMID:27264539

Parmodel: a web server for automated comparative modeling of proteins.

PubMed

Uchôa, Hugo Brandão; Jorge, Guilherme Eberhart; Freitas Da Silveira, Nelson José; Camera, João Carlos; Canduri, Fernanda; De Azevedo, Walter Filgueira

2004-12-24

Parmodel is a web server for automated comparative modeling and evaluation of protein structures. The aim of this tool is to help inexperienced users to perform modeling, assessment, visualization, and optimization of protein models as well as crystallographers to evaluate structures solved experimentally. It is subdivided in four modules: Parmodel Modeling, Parmodel Assessment, Parmodel Visualization, and Parmodel Optimization. The main module is the Parmodel Modeling that allows the building of several models for a same protein in a reduced time, through the distribution of modeling processes on a Beowulf cluster. Parmodel automates and integrates the main softwares used in comparative modeling as MODELLER, Whatcheck, Procheck, Raster3D, Molscript, and Gromacs. This web server is freely accessible at .

Remote online monitoring and measuring system for civil engineering structures

NASA Astrophysics Data System (ADS)

Kujawińska, Malgorzata; Sitnik, Robert; Dymny, Grzegorz; Karaszewski, Maciej; Michoński, Kuba; Krzesłowski, Jakub; Mularczyk, Krzysztof; Bolewicki, Paweł

2009-06-01

In this paper a distributed intelligent system for civil engineering structures on-line measurement, remote monitoring, and data archiving is presented. The system consists of a set of optical, full-field displacement sensors connected to a controlling server. The server conducts measurements according to a list of scheduled tasks and stores the primary data or initial results in a remote centralized database. Simultaneously the server performs checks, ordered by the operator, which may in turn result with an alert or a specific action. The structure of whole system is analyzed along with the discussion on possible fields of application and the ways to provide a relevant security during data transport. Finally, a working implementation consisting of a fringe projection, geometrical moiré, digital image correlation and grating interferometry sensors and Oracle XE database is presented. The results from database utilized for on-line monitoring of a threshold value of strain for an exemplary area of interest at the engineering structure are presented and discussed.

Multi-level manual and autonomous control superposition for intelligent telerobot

NASA Technical Reports Server (NTRS)

Hirai, Shigeoki; Sato, T.

1989-01-01

Space telerobots are recognized to require cooperation with human operators in various ways. Multi-level manual and autonomous control superposition in telerobot task execution is described. The object model, the structured master-slave manipulation system, and the motion understanding system are proposed to realize the concept. The object model offers interfaces for task level and object level human intervention. The structured master-slave manipulation system offers interfaces for motion level human intervention. The motion understanding system maintains the consistency of the knowledge through all the levels which supports the robot autonomy while accepting the human intervention. The superposing execution of the teleoperational task at multi-levels realizes intuitive and robust task execution for wide variety of objects and in changeful environment. The performance of several examples of operating chemical apparatuses is shown.

CyBy(2): a structure-based data management tool for chemical and biological data.

PubMed

Höck, Stefan; Riedl, Rainer

2012-01-01

We report the development of a powerful data management tool for chemical and biological data: CyBy(2). CyBy(2) is a structure-based information management tool used to store and visualize structural data alongside additional information such as project assignment, physical information, spectroscopic data, biological activity, functional data and synthetic procedures. The application consists of a database, an application server, used to query and update the database, and a client application with a rich graphical user interface (GUI) used to interact with the server.

Constructing petal modes from the coherent superposition of Laguerre-Gaussian modes

NASA Astrophysics Data System (ADS)

Naidoo, Darryl; Forbes, Andrew; Ait-Ameur, Kamel; Brunel, Marc

2011-03-01

An experimental approach in generating Petal-like transverse modes, which are similar to what is seen in porro-prism resonators, has been successfully demonstrated. We hypothesize that the petal-like structures are generated from a coherent superposition of Laguerre-Gaussian modes of zero radial order and opposite azimuthal order. To verify this hypothesis, visually based comparisons such as petal peak to peak diameter and the angle between adjacent petals are drawn between experimental data and simulated data. The beam quality factor of the Petal-like transverse modes and an inner product interaction is also experimentally compared to numerical results.

RNAmutants: a web server to explore the mutational landscape of RNA secondary structures

PubMed Central

Waldispühl, Jerome; Devadas, Srinivas; Berger, Bonnie; Clote, Peter

2009-01-01

The history and mechanism of molecular evolution in DNA have been greatly elucidated by contributions from genetics, probability theory and bioinformatics—indeed, mathematical developments such as Kimura's neutral theory, Kingman's coalescent theory and efficient software such as BLAST, ClustalW, Phylip, etc., provide the foundation for modern population genetics. In contrast to DNA, the function of most noncoding RNA depends on tertiary structure, experimentally known to be largely determined by secondary structure, for which dynamic programming can efficiently compute the minimum free energy secondary structure. For this reason, understanding the effect of pointwise mutations in RNA secondary structure could reveal fundamental properties of structural RNA molecules and improve our understanding of molecular evolution of RNA. The web server RNAmutants provides several efficient tools to compute the ensemble of low-energy secondary structures for all k-mutants of a given RNA sequence, where k is bounded by a user-specified upper bound. As we have previously shown, these tools can be used to predict putative deleterious mutations and to analyze regulatory sequences from the hepatitis C and human immunodeficiency genomes. Web server is available at http://bioinformatics.bc.edu/clotelab/RNAmutants/, and downloadable binaries at http://rnamutants.csail.mit.edu/. PMID:19531740

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chainer, Timothy J.; Parida, Pritish R.

Systems and methods for cooling include one or more computing structure, an inter-structure liquid cooling system that includes valves configured to selectively provide liquid coolant to the one or more computing structures; a heat rejection system that includes one or more heat rejection units configured to cool liquid coolant; and one or more liquid-to-liquid heat exchangers that include valves configured to selectively transfer heat from liquid coolant in the inter-structure liquid cooling system to liquid coolant in the heat rejection system. Each computing structure further includes one or more liquid-cooled servers; and an intra-structure liquid cooling system that has valvesmore » configured to selectively provide liquid coolant to the one or more liquid-cooled servers.« less

Provisioning cooling elements for chillerless data centers

DOEpatents

Chainer, Timothy J.; Parida, Pritish R.

2016-12-13

Systems and methods for cooling include one or more computing structure, an inter-structure liquid cooling system that includes valves configured to selectively provide liquid coolant to the one or more computing structures; a heat rejection system that includes one or more heat rejection units configured to cool liquid coolant; and one or more liquid-to-liquid heat exchangers that include valves configured to selectively transfer heat from liquid coolant in the inter-structure liquid cooling system to liquid coolant in the heat rejection system. Each computing structure further includes one or more liquid-cooled servers; and an intra-structure liquid cooling system that has valves configured to selectively provide liquid coolant to the one or more liquid-cooled servers.

Accurate Structural Correlations from Maximum Likelihood Superpositions

PubMed Central

Theobald, Douglas L; Wuttke, Deborah S

2008-01-01

The cores of globular proteins are densely packed, resulting in complicated networks of structural interactions. These interactions in turn give rise to dynamic structural correlations over a wide range of time scales. Accurate analysis of these complex correlations is crucial for understanding biomolecular mechanisms and for relating structure to function. Here we report a highly accurate technique for inferring the major modes of structural correlation in macromolecules using likelihood-based statistical analysis of sets of structures. This method is generally applicable to any ensemble of related molecules, including families of nuclear magnetic resonance (NMR) models, different crystal forms of a protein, and structural alignments of homologous proteins, as well as molecular dynamics trajectories. Dominant modes of structural correlation are determined using principal components analysis (PCA) of the maximum likelihood estimate of the correlation matrix. The correlations we identify are inherently independent of the statistical uncertainty and dynamic heterogeneity associated with the structural coordinates. We additionally present an easily interpretable method (“PCA plots”) for displaying these positional correlations by color-coding them onto a macromolecular structure. Maximum likelihood PCA of structural superpositions, and the structural PCA plots that illustrate the results, will facilitate the accurate determination of dynamic structural correlations analyzed in diverse fields of structural biology. PMID:18282091

LIBP-Pred: web server for lipid binding proteins using structural network parameters; PDB mining of human cancer biomarkers and drug targets in parasites and bacteria.

PubMed

González-Díaz, Humberto; Munteanu, Cristian R; Postelnicu, Lucian; Prado-Prado, Francisco; Gestal, Marcos; Pazos, Alejandro

2012-03-01

Lipid-Binding Proteins (LIBPs) or Fatty Acid-Binding Proteins (FABPs) play an important role in many diseases such as different types of cancer, kidney injury, atherosclerosis, diabetes, intestinal ischemia and parasitic infections. Thus, the computational methods that can predict LIBPs based on 3D structure parameters became a goal of major importance for drug-target discovery, vaccine design and biomarker selection. In addition, the Protein Data Bank (PDB) contains 3000+ protein 3D structures with unknown function. This list, as well as new experimental outcomes in proteomics research, is a very interesting source to discover relevant proteins, including LIBPs. However, to the best of our knowledge, there are no general models to predict new LIBPs based on 3D structures. We developed new Quantitative Structure-Activity Relationship (QSAR) models based on 3D electrostatic parameters of 1801 different proteins, including 801 LIBPs. We calculated these electrostatic parameters with the MARCH-INSIDE software and they correspond to the entire protein or to specific protein regions named core, inner, middle, and surface. We used these parameters as inputs to develop a simple Linear Discriminant Analysis (LDA) classifier to discriminate 3D structure of LIBPs from other proteins. We implemented this predictor in the web server named LIBP-Pred, freely available at , along with other important web servers of the Bio-AIMS portal. The users can carry out an automatic retrieval of protein structures from PDB or upload their custom protein structural models from their disk created with LOMETS server. We demonstrated the PDB mining option performing a predictive study of 2000+ proteins with unknown function. Interesting results regarding the discovery of new Cancer Biomarkers in humans or drug targets in parasites have been discussed here in this sense.

Zebra: A striped network file system

NASA Technical Reports Server (NTRS)

Hartman, John H.; Ousterhout, John K.

1992-01-01

The design of Zebra, a striped network file system, is presented. Zebra applies ideas from log-structured file system (LFS) and RAID research to network file systems, resulting in a network file system that has scalable performance, uses its servers efficiently even when its applications are using small files, and provides high availability. Zebra stripes file data across multiple servers, so that the file transfer rate is not limited by the performance of a single server. High availability is achieved by maintaining parity information for the file system. If a server fails its contents can be reconstructed using the contents of the remaining servers and the parity information. Zebra differs from existing striped file systems in the way it stripes file data: Zebra does not stripe on a per-file basis; instead it stripes the stream of bytes written by each client. Clients write to the servers in units called stripe fragments, which are analogous to segments in an LFS. Stripe fragments contain file blocks that were written recently, without regard to which file they belong. This method of striping has numerous advantages over per-file striping, including increased server efficiency, efficient parity computation, and elimination of parity update.

Distributed road assessment system

DOEpatents

Beer, N. Reginald; Paglieroni, David W

2014-03-25

A system that detects damage on or below the surface of a paved structure or pavement is provided. A distributed road assessment system includes road assessment pods and a road assessment server. Each road assessment pod includes a ground-penetrating radar antenna array and a detection system that detects road damage from the return signals as the vehicle on which the pod is mounted travels down a road. Each road assessment pod transmits to the road assessment server occurrence information describing each occurrence of road damage that is newly detected on a current scan of a road. The road assessment server maintains a road damage database of occurrence information describing the previously detected occurrences of road damage. After the road assessment server receives occurrence information for newly detected occurrences of road damage for a portion of a road, the road assessment server determines which newly detected occurrences correspond to which previously detected occurrences of road damage.

APID interactomes: providing proteome-based interactomes with controlled quality for multiple species and derived networks

PubMed Central

Alonso-López, Diego; Gutiérrez, Miguel A.; Lopes, Katia P.; Prieto, Carlos; Santamaría, Rodrigo; De Las Rivas, Javier

2016-01-01

APID (Agile Protein Interactomes DataServer) is an interactive web server that provides unified generation and delivery of protein interactomes mapped to their respective proteomes. This resource is a new, fully redesigned server that includes a comprehensive collection of protein interactomes for more than 400 organisms (25 of which include more than 500 interactions) produced by the integration of only experimentally validated protein–protein physical interactions. For each protein–protein interaction (PPI) the server includes currently reported information about its experimental validation to allow selection and filtering at different quality levels. As a whole, it provides easy access to the interactomes from specific species and includes a global uniform compendium of 90,379 distinct proteins and 678,441 singular interactions. APID integrates and unifies PPIs from major primary databases of molecular interactions, from other specific repositories and also from experimentally resolved 3D structures of protein complexes where more than two proteins were identified. For this purpose, a collection of 8,388 structures were analyzed to identify specific PPIs. APID also includes a new graph tool (based on Cytoscape.js) for visualization and interactive analyses of PPI networks. The server does not require registration and it is freely available for use at http://apid.dep.usal.es. PMID:27131791

Magnetic Barkhausen Noise Measurements Using Tetrapole Probe Designs

NASA Astrophysics Data System (ADS)

McNairnay, Paul

A magnetic Barkhausen noise (MBN) testing system was developed for Defence Research and Development Canada (DRDC) to perform MBN measurements on the Royal Canadian Navy's Victoria class submarine hulls that can be correlated with material properties, including residual stress. The DRDC system was based on the design of a MBN system developed by Steven White at Queen's University, which was capable of performing rapid angular dependent measurements through the implementation of a flux controlled tetrapole probe. In tetrapole probe designs, the magnetic excitation field is rotated in the surface plane of the sample under the assumption of linear superposition of two orthogonal magnetic fields. During the course of this work, however, the validity of flux superposition in ferromagnetic materials, for the purpose of measuring MBN, was brought into question. Consequently, a study of MBN anisotropy using tetrapole probes was performed. Results indicate that MBN anisotropy measured under flux superposition does not simulate MBN anisotropy data obtained through manual rotation of a single dipole excitation field. It is inferred that MBN anisotropy data obtained with tetrapole probes is the result of the magnetic domain structure's response to an orthogonal magnetization condition and not necessarily to any bulk superposition magnetization in the sample. A qualitative model for the domain configuration under two orthogonal magnetic fields is proposed to describe the results. An empirically derived fitting equation, that describes tetrapole MBN anisotropy data, is presented. The equation describes results in terms of two largely independent orthogonal fields, and includes interaction terms arising due to competing orthogonally magnetized domain structures and interactions with the sample's magnetic easy axis. The equation is used to fit results obtained from a number of samples and tetrapole orientations and in each case correctly identifies the samples' magnetic easy axis.

Using a terminology server and consumer search phrases to help patients find physicians with particular expertise.

PubMed

Cole, Curtis L; Kanter, Andrew S; Cummens, Michael; Vostinar, Sean; Naeymi-Rad, Frank

2004-01-01

To design and implement a real world application using a terminology server to assist patients and physicians who use common language search terms to find specialist physicians with a particular clinical expertise. Terminology servers have been developed to help users encoding of information using complicated structured vocabulary during data entry tasks, such as recording clinical information. We describe a methodology using Personal Health Terminology trade mark and a SNOMED CT-based hierarchical concept server. Construction of a pilot mediated-search engine to assist users who use vernacular speech in querying data which is more technical than vernacular. This approach, which combines theoretical and practical requirements, provides a useful example of concept-based searching for physician referrals.

Secondary-structure matching (SSM), a new tool for fast protein structure alignment in three dimensions.

PubMed

Krissinel, E; Henrick, K

2004-12-01

The present paper describes the SSM algorithm of protein structure comparison in three dimensions, which includes an original procedure of matching graphs built on the protein's secondary-structure elements, followed by an iterative three-dimensional alignment of protein backbone Calpha atoms. The SSM results are compared with those obtained from other protein comparison servers, and the advantages and disadvantages of different scores that are used for structure recognition are discussed. A new score, balancing the r.m.s.d. and alignment length Nalign, is proposed. It is found that different servers agree reasonably well on the new score, while showing considerable differences in r.m.s.d. and Nalign.

Four tails problems for dynamical collapse theories

NASA Astrophysics Data System (ADS)

McQueen, Kelvin J.

2015-02-01

The primary quantum mechanical equation of motion entails that measurements typically do not have determinate outcomes, but result in superpositions of all possible outcomes. Dynamical collapse theories (e.g. GRW) supplement this equation with a stochastic Gaussian collapse function, intended to collapse the superposition of outcomes into one outcome. But the Gaussian collapses are imperfect in a way that leaves the superpositions intact. This is the tails problem. There are several ways of making this problem more precise. But many authors dismiss the problem without considering the more severe formulations. Here I distinguish four distinct tails problems. The first (bare tails problem) and second (structured tails problem) exist in the literature. I argue that while the first is a pseudo-problem, the second has not been adequately addressed. The third (multiverse tails problem) reformulates the second to account for recently discovered dynamical consequences of collapse. Finally the fourth (tails problem dilemma) shows that solving the third by replacing the Gaussian with a non-Gaussian collapse function introduces new conflict with relativity theory.

A methodology to find the elementary landscape decomposition of combinatorial optimization problems.

PubMed

Chicano, Francisco; Whitley, L Darrell; Alba, Enrique

2011-01-01

A small number of combinatorial optimization problems have search spaces that correspond to elementary landscapes, where the objective function f is an eigenfunction of the Laplacian that describes the neighborhood structure of the search space. Many problems are not elementary; however, the objective function of a combinatorial optimization problem can always be expressed as a superposition of multiple elementary landscapes if the underlying neighborhood used is symmetric. This paper presents theoretical results that provide the foundation for algebraic methods that can be used to decompose the objective function of an arbitrary combinatorial optimization problem into a sum of subfunctions, where each subfunction is an elementary landscape. Many steps of this process can be automated, and indeed a software tool could be developed that assists the researcher in finding a landscape decomposition. This methodology is then used to show that the subset sum problem is a superposition of two elementary landscapes, and to show that the quadratic assignment problem is a superposition of three elementary landscapes.

Automatic superposition of drug molecules based on their common receptor site

NASA Astrophysics Data System (ADS)

Kato, Yuichi; Inoue, Atsushi; Yamada, Miho; Tomioka, Nobuo; Itai, Akiko

1992-10-01

We have prevously developed a new rational method for superposing molecules in terms of submolecular physical and chemical properties, but not in terms of atom positions or chemical structures as has been done in the conventional methods. The program was originally developed for interactive use on a three-dimensional graphic display, providing goodness-of-fit indices on molecular shape, hydrogen bonds, electrostatic interactions and others. Here, we report a new unbiased searching method for the best superposition of molecules, covering all the superposing modes and conformational freedom, as an additional function of the program. The function is based on a novel least-squares method which superposes the expected positions and orientations of hydrogen bonding partners in the receptor that are deduced from both molecules. The method not only gives reliability and reproducibility to the result of the superposition, but also allows us to save labor and time. It is demonstrated that this method is very efficient for finding the correct superposing mode in such systems where hydrogen bonds play important roles.

LECTINPred: web Server that Uses Complex Networks of Protein Structure for Prediction of Lectins with Potential Use as Cancer Biomarkers or in Parasite Vaccine Design.

PubMed

Munteanu, Cristian R; Pedreira, Nieves; Dorado, Julián; Pazos, Alejandro; Pérez-Montoto, Lázaro G; Ubeira, Florencio M; González-Díaz, Humberto

2014-04-01

Lectins (Ls) play an important role in many diseases such as different types of cancer, parasitic infections and other diseases. Interestingly, the Protein Data Bank (PDB) contains +3000 protein 3D structures with unknown function. Thus, we can in principle, discover new Ls mining non-annotated structures from PDB or other sources. However, there are no general models to predict new biologically relevant Ls based on 3D chemical structures. We used the MARCH-INSIDE software to calculate the Markov-Shannon 3D electrostatic entropy parameters for the complex networks of protein structure of 2200 different protein 3D structures, including 1200 Ls. We have performed a Linear Discriminant Analysis (LDA) using these parameters as inputs in order to seek a new Quantitative Structure-Activity Relationship (QSAR) model, which is able to discriminate 3D structure of Ls from other proteins. We implemented this predictor in the web server named LECTINPred, freely available at http://bio-aims.udc.es/LECTINPred.php. This web server showed the following goodness-of-fit statistics: Sensitivity=96.7 % (for Ls), Specificity=87.6 % (non-active proteins), and Accuracy=92.5 % (for all proteins), considering altogether both the training and external prediction series. In mode 2, users can carry out an automatic retrieval of protein structures from PDB. We illustrated the use of this server, in operation mode 1, performing a data mining of PDB. We predicted Ls scores for +2000 proteins with unknown function and selected the top-scored ones as possible lectins. In operation mode 2, LECTINPred can also upload 3D structural models generated with structure-prediction tools like LOMETS or PHYRE2. The new Ls are expected to be of relevance as cancer biomarkers or useful in parasite vaccine design. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

PRince: a web server for structural and physicochemical analysis of protein-RNA interface.

PubMed

Barik, Amita; Mishra, Abhishek; Bahadur, Ranjit Prasad

2012-07-01

We have developed a web server, PRince, which analyzes the structural features and physicochemical properties of the protein-RNA interface. Users need to submit a PDB file containing the atomic coordinates of both the protein and the RNA molecules in complex form (in '.pdb' format). They should also mention the chain identifiers of interacting protein and RNA molecules. The size of the protein-RNA interface is estimated by measuring the solvent accessible surface area buried in contact. For a given protein-RNA complex, PRince calculates structural, physicochemical and hydration properties of the interacting surfaces. All these parameters generated by the server are presented in a tabular format. The interacting surfaces can also be visualized with software plug-in like Jmol. In addition, the output files containing the list of the atomic coordinates of the interacting protein, RNA and interface water molecules can be downloaded. The parameters generated by PRince are novel, and users can correlate them with the experimentally determined biophysical and biochemical parameters for better understanding the specificity of the protein-RNA recognition process. This server will be continuously upgraded to include more parameters. PRince is publicly accessible and free for use. Available at http://www.facweb.iitkgp.ernet.in/~rbahadur/prince/home.html.

Provisioning cooling elements for chillerless data centers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chainer, Timothy J.; Parida, Pritish R.

Systems and methods for cooling include one or more computing structure, an inter-structure liquid cooling system that includes valves configured to selectively provide liquid coolant to the one or more computing structures; a heat rejection system that includes one or more heat rejection units configured to cool liquid coolant; and one or more liquid-to-liquid heat exchangers that include valves configured to selectively transfer heat from liquid coolant in the inter-structure liquid cooling system to liquid coolant in the heat rejection system. Each computing structure further includes one or more liquid-cooled servers; and an intra-structure liquid cooling system that has valvesmore » configured to selectively provide liquid coolant to the one or more liquid-cooled servers.« less

Bulk local states and crosscaps in holographic CFT

DOE PAGES

Nakayama, Yu; Ooguri, Hirosi

2016-10-17

In a weakly coupled gravity theory in the anti-de Sitter space, local states in the bulk are linear superpositions of Ishibashi states for a crosscap in the dual conformal field theory. The superposition structure can be constrained either by the microscopic causality in the bulk gravity or the bootstrap condition in the boundary conformal field theory. We show, contrary to some expectation, that these two conditions are not compatible to each other in the weak gravity regime. As a result, we also present an evidence to show that bulk local states in three dimensions are not organized by the Virasoromore » symmetry.« less

VizPrimer: a web server for visualized PCR primer design based on known gene structure.

PubMed

Zhou, Yang; Qu, Wubin; Lu, Yiming; Zhang, Yanchun; Wang, Xiaolei; Zhao, Dongsheng; Yang, Yi; Zhang, Chenggang

2011-12-15

The visualization of gene structure plays an important role in polymerase chain reaction (PCR) primer design, especially for eukaryotic genes with a number of splice variants that users need to distinguish between via PCR. Here, we describe a visualized web server for primer design named VizPrimer. It utilizes the new information technology (IT) tools, HTML5 to display gene structure and JavaScript to interact with the users. In VizPrimer, the users can focus their attention on the gene structure and primer design strategy, without wasting time calculating the exon positions of splice variants or manually configuring complicated parameters. In addition, VizPrimer is also suitable for the design of PCR primers for amplifying open reading frames and detecting single nucleotide polymorphisms (SNPs). VizPrimer is freely available at http://biocompute.bmi.ac.cn/CZlab/VizPrimer/. The web server supported browsers: Chrome (≥5.0), Firefox (≥3.0), Safari (≥4.0) and Opera (≥10.0). zhangcg@bmi.ac.cn; yangyi528@vip.sina.com.

SeMPI: a genome-based secondary metabolite prediction and identification web server.

PubMed

Zierep, Paul F; Padilla, Natàlia; Yonchev, Dimitar G; Telukunta, Kiran K; Klementz, Dennis; Günther, Stefan

2017-07-03

The secondary metabolism of bacteria, fungi and plants yields a vast number of bioactive substances. The constantly increasing amount of published genomic data provides the opportunity for an efficient identification of gene clusters by genome mining. Conversely, for many natural products with resolved structures, the encoding gene clusters have not been identified yet. Even though genome mining tools have become significantly more efficient in the identification of biosynthetic gene clusters, structural elucidation of the actual secondary metabolite is still challenging, especially due to as yet unpredictable post-modifications. Here, we introduce SeMPI, a web server providing a prediction and identification pipeline for natural products synthesized by polyketide synthases of type I modular. In order to limit the possible structures of PKS products and to include putative tailoring reactions, a structural comparison with annotated natural products was introduced. Furthermore, a benchmark was designed based on 40 gene clusters with annotated PKS products. The web server of the pipeline (SeMPI) is freely available at: http://www.pharmaceutical-bioinformatics.de/sempi. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Performance enhancement of a web-based picture archiving and communication system using commercial off-the-shelf server clusters.

PubMed

Liu, Yan-Lin; Shih, Cheng-Ting; Chang, Yuan-Jen; Chang, Shu-Jun; Wu, Jay

2014-01-01

The rapid development of picture archiving and communication systems (PACSs) thoroughly changes the way of medical informatics communication and management. However, as the scale of a hospital's operations increases, the large amount of digital images transferred in the network inevitably decreases system efficiency. In this study, a server cluster consisting of two server nodes was constructed. Network load balancing (NLB), distributed file system (DFS), and structured query language (SQL) duplication services were installed. A total of 1 to 16 workstations were used to transfer computed radiography (CR), computed tomography (CT), and magnetic resonance (MR) images simultaneously to simulate the clinical situation. The average transmission rate (ATR) was analyzed between the cluster and noncluster servers. In the download scenario, the ATRs of CR, CT, and MR images increased by 44.3%, 56.6%, and 100.9%, respectively, when using the server cluster, whereas the ATRs increased by 23.0%, 39.2%, and 24.9% in the upload scenario. In the mix scenario, the transmission performance increased by 45.2% when using eight computer units. The fault tolerance mechanisms of the server cluster maintained the system availability and image integrity. The server cluster can improve the transmission efficiency while maintaining high reliability and continuous availability in a healthcare environment.

Performance Enhancement of a Web-Based Picture Archiving and Communication System Using Commercial Off-the-Shelf Server Clusters

PubMed Central

Chang, Shu-Jun; Wu, Jay

2014-01-01

The rapid development of picture archiving and communication systems (PACSs) thoroughly changes the way of medical informatics communication and management. However, as the scale of a hospital's operations increases, the large amount of digital images transferred in the network inevitably decreases system efficiency. In this study, a server cluster consisting of two server nodes was constructed. Network load balancing (NLB), distributed file system (DFS), and structured query language (SQL) duplication services were installed. A total of 1 to 16 workstations were used to transfer computed radiography (CR), computed tomography (CT), and magnetic resonance (MR) images simultaneously to simulate the clinical situation. The average transmission rate (ATR) was analyzed between the cluster and noncluster servers. In the download scenario, the ATRs of CR, CT, and MR images increased by 44.3%, 56.6%, and 100.9%, respectively, when using the server cluster, whereas the ATRs increased by 23.0%, 39.2%, and 24.9% in the upload scenario. In the mix scenario, the transmission performance increased by 45.2% when using eight computer units. The fault tolerance mechanisms of the server cluster maintained the system availability and image integrity. The server cluster can improve the transmission efficiency while maintaining high reliability and continuous availability in a healthcare environment. PMID:24701580

GalaxyTBM: template-based modeling by building a reliable core and refining unreliable local regions.

PubMed

Ko, Junsu; Park, Hahnbeom; Seok, Chaok

2012-08-10

Protein structures can be reliably predicted by template-based modeling (TBM) when experimental structures of homologous proteins are available. However, it is challenging to obtain structures more accurate than the single best templates by either combining information from multiple templates or by modeling regions that vary among templates or are not covered by any templates. We introduce GalaxyTBM, a new TBM method in which the more reliable core region is modeled first from multiple templates and less reliable, variable local regions, such as loops or termini, are then detected and re-modeled by an ab initio method. This TBM method is based on "Seok-server," which was tested in CASP9 and assessed to be amongst the top TBM servers. The accuracy of the initial core modeling is enhanced by focusing on more conserved regions in the multiple-template selection and multiple sequence alignment stages. Additional improvement is achieved by ab initio modeling of up to 3 unreliable local regions in the fixed framework of the core structure. Overall, GalaxyTBM reproduced the performance of Seok-server, with GalaxyTBM and Seok-server resulting in average GDT-TS of 68.1 and 68.4, respectively, when tested on 68 single-domain CASP9 TBM targets. For application to multi-domain proteins, GalaxyTBM must be combined with domain-splitting methods. Application of GalaxyTBM to CASP9 targets demonstrates that accurate protein structure prediction is possible by use of a multiple-template-based approach, and ab initio modeling of variable regions can further enhance the model quality.

PEM public key certificate cache server

NASA Astrophysics Data System (ADS)

Cheung, T.

1993-12-01

Privacy Enhanced Mail (PEM) provides privacy enhancement services to users of Internet electronic mail. Confidentiality, authentication, message integrity, and non-repudiation of origin are provided by applying cryptographic measures to messages transferred between end systems by the Message Transfer System. PEM supports both symmetric and asymmetric key distribution. However, the prevalent implementation uses a public key certificate-based strategy, modeled after the X.509 directory authentication framework. This scheme provides an infrastructure compatible with X.509. According to RFC 1422, public key certificates can be stored in directory servers, transmitted via non-secure message exchanges, or distributed via other means. Directory services provide a specialized distributed database for OSI applications. The directory contains information about objects and then provides structured mechanisms for accessing that information. Since directory services are not widely available now, a good approach is to manage certificates in a centralized certificate server. This document describes the detailed design of a centralized certificate cache serve. This server manages a cache of certificates and a cache of Certificate Revocation Lists (CRL's) for PEM applications. PEMapplications contact the server to obtain/store certificates and CRL's. The server software is programmed in C and ELROS. To use this server, ISODE has to be configured and installed properly. The ISODE library 'libisode.a' has to be linked together with this library because ELROS uses the transport layer functions provided by 'libisode.a.' The X.500 DAP library that is included with the ELROS distribution has to be linked in also, since the server uses the DAP library functions to communicate with directory servers.

Time and Space Efficient Algorithms for Two-Party Authenticated Data Structures

NASA Astrophysics Data System (ADS)

Papamanthou, Charalampos; Tamassia, Roberto

Authentication is increasingly relevant to data management. Data is being outsourced to untrusted servers and clients want to securely update and query their data. For example, in database outsourcing, a client's database is stored and maintained by an untrusted server. Also, in simple storage systems, clients can store very large amounts of data but at the same time, they want to assure their integrity when they retrieve them. In this paper, we present a model and protocol for two-party authentication of data structures. Namely, a client outsources its data structure and verifies that the answers to the queries have not been tampered with. We provide efficient algorithms to securely outsource a skip list with logarithmic time overhead at the server and client and logarithmic communication cost, thus providing an efficient authentication primitive for outsourced data, both structured (e.g., relational databases) and semi-structured (e.g., XML documents). In our technique, the client stores only a constant amount of space, which is optimal. Our two-party authentication framework can be deployed on top of existing storage applications, thus providing an efficient authentication service. Finally, we present experimental results that demonstrate the practical efficiency and scalability of our scheme.

INFO-RNA--a server for fast inverse RNA folding satisfying sequence constraints.

PubMed

Busch, Anke; Backofen, Rolf

2007-07-01

INFO-RNA is a new web server for designing RNA sequences that fold into a user given secondary structure. Furthermore, constraints on the sequence can be specified, e.g. one can restrict sequence positions to a fixed nucleotide or to a set of nucleotides. Moreover, the user can allow violations of the constraints at some positions, which can be advantageous in complicated cases. The INFO-RNA web server allows biologists to design RNA sequences in an automatic manner. It is clearly and intuitively arranged and easy to use. The procedure is fast, as most applications are completed within seconds and it proceeds better and faster than other existing tools. The INFO-RNA web server is freely available at http://www.bioinf.uni-freiburg.de/Software/INFO-RNA/

INFO-RNA—a server for fast inverse RNA folding satisfying sequence constraints

PubMed Central

Busch, Anke; Backofen, Rolf

2007-01-01

INFO-RNA is a new web server for designing RNA sequences that fold into a user given secondary structure. Furthermore, constraints on the sequence can be specified, e.g. one can restrict sequence positions to a fixed nucleotide or to a set of nucleotides. Moreover, the user can allow violations of the constraints at some positions, which can be advantageous in complicated cases. The INFO-RNA web server allows biologists to design RNA sequences in an automatic manner. It is clearly and intuitively arranged and easy to use. The procedure is fast, as most applications are completed within seconds and it proceeds better and faster than other existing tools. The INFO-RNA web server is freely available at http://www.bioinf.uni-freiburg.de/Software/INFO-RNA/ PMID:17452349

CovalentDock Cloud: a web server for automated covalent docking.

PubMed

Ouyang, Xuchang; Zhou, Shuo; Ge, Zemei; Li, Runtao; Kwoh, Chee Keong

2013-07-01

Covalent binding is an important mechanism for many drugs to gain its function. We developed a computational algorithm to model this chemical event and extended it to a web server, the CovalentDock Cloud, to make it accessible directly online without any local installation and configuration. It provides a simple yet user-friendly web interface to perform covalent docking experiments and analysis online. The web server accepts the structures of both the ligand and the receptor uploaded by the user or retrieved from online databases with valid access id. It identifies the potential covalent binding patterns, carries out the covalent docking experiments and provides visualization of the result for user analysis. This web server is free and open to all users at http://docking.sce.ntu.edu.sg/.

CovalentDock Cloud: a web server for automated covalent docking

PubMed Central

Ouyang, Xuchang; Zhou, Shuo; Ge, Zemei; Li, Runtao; Kwoh, Chee Keong

2013-01-01

Covalent binding is an important mechanism for many drugs to gain its function. We developed a computational algorithm to model this chemical event and extended it to a web server, the CovalentDock Cloud, to make it accessible directly online without any local installation and configuration. It provides a simple yet user-friendly web interface to perform covalent docking experiments and analysis online. The web server accepts the structures of both the ligand and the receptor uploaded by the user or retrieved from online databases with valid access id. It identifies the potential covalent binding patterns, carries out the covalent docking experiments and provides visualization of the result for user analysis. This web server is free and open to all users at http://docking.sce.ntu.edu.sg/. PMID:23677616

GenProBiS: web server for mapping of sequence variants to protein binding sites.

PubMed

Konc, Janez; Skrlj, Blaz; Erzen, Nika; Kunej, Tanja; Janezic, Dusanka

2017-07-03

Discovery of potentially deleterious sequence variants is important and has wide implications for research and generation of new hypotheses in human and veterinary medicine, and drug discovery. The GenProBiS web server maps sequence variants to protein structures from the Protein Data Bank (PDB), and further to protein-protein, protein-nucleic acid, protein-compound, and protein-metal ion binding sites. The concept of a protein-compound binding site is understood in the broadest sense, which includes glycosylation and other post-translational modification sites. Binding sites were defined by local structural comparisons of whole protein structures using the Protein Binding Sites (ProBiS) algorithm and transposition of ligands from the similar binding sites found to the query protein using the ProBiS-ligands approach with new improvements introduced in GenProBiS. Binding site surfaces were generated as three-dimensional grids encompassing the space occupied by predicted ligands. The server allows intuitive visual exploration of comprehensively mapped variants, such as human somatic mis-sense mutations related to cancer and non-synonymous single nucleotide polymorphisms from 21 species, within the predicted binding sites regions for about 80 000 PDB protein structures using fast WebGL graphics. The GenProBiS web server is open and free to all users at http://genprobis.insilab.org. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Stimulated emission of surface plasmons by electron tunneling in metal-barrier-metal structures

NASA Technical Reports Server (NTRS)

Siu, D. P.; Gustafson, T. K.

1978-01-01

It is shown that correlation currents arising from the superposition of pairs of states on distinct sides of a potential barrier in metal-barrier-metal structures can result in inelastic tunneling through the emission of surface plasmons. Net gain of an externally excited plasmon field is possible.

PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins

PubMed Central

Hussein, Hiba Abi; Borrel, Alexandre; Geneix, Colette; Petitjean, Michel; Regad, Leslie; Camproux, Anne-Claude

2015-01-01

Predicting protein pocket's ability to bind drug-like molecules with high affinity, i.e. druggability, is of major interest in the target identification phase of drug discovery. Therefore, pocket druggability investigations represent a key step of compound clinical progression projects. Currently computational druggability prediction models are attached to one unique pocket estimation method despite pocket estimation uncertainties. In this paper, we propose ‘PockDrug-Server’ to predict pocket druggability, efficient on both (i) estimated pockets guided by the ligand proximity (extracted by proximity to a ligand from a holo protein structure) and (ii) estimated pockets based solely on protein structure information (based on amino atoms that form the surface of potential binding cavities). PockDrug-Server provides consistent druggability results using different pocket estimation methods. It is robust with respect to pocket boundary and estimation uncertainties, thus efficient using apo pockets that are challenging to estimate. It clearly distinguishes druggable from less druggable pockets using different estimation methods and outperformed recent druggability models for apo pockets. It can be carried out from one or a set of apo/holo proteins using different pocket estimation methods proposed by our web server or from any pocket previously estimated by the user. PockDrug-Server is publicly available at: http://pockdrug.rpbs.univ-paris-diderot.fr. PMID:25956651

HDOCK: a web server for protein–protein and protein–DNA/RNA docking based on a hybrid strategy

PubMed Central

Yan, Yumeng; Zhang, Di; Zhou, Pei; Li, Botong

2017-01-01

Abstract Protein–protein and protein–DNA/RNA interactions play a fundamental role in a variety of biological processes. Determining the complex structures of these interactions is valuable, in which molecular docking has played an important role. To automatically make use of the binding information from the PDB in docking, here we have presented HDOCK, a novel web server of our hybrid docking algorithm of template-based modeling and free docking, in which cases with misleading templates can be rescued by the free docking protocol. The server supports protein–protein and protein–DNA/RNA docking and accepts both sequence and structure inputs for proteins. The docking process is fast and consumes about 10–20 min for a docking run. Tested on the cases with weakly homologous complexes of <30% sequence identity from five docking benchmarks, the HDOCK pipeline tied with template-based modeling on the protein–protein and protein–DNA benchmarks and performed better than template-based modeling on the three protein–RNA benchmarks when the top 10 predictions were considered. The performance of HDOCK became better when more predictions were considered. Combining the results of HDOCK and template-based modeling by ranking first of the template-based model further improved the predictive power of the server. The HDOCK web server is available at http://hdock.phys.hust.edu.cn/. PMID:28521030

CH5M3D: an HTML5 program for creating 3D molecular structures.

PubMed

Earley, Clarke W

2013-11-18

While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason, we have developed a library written in JavaScript to allow for the simple creation of web-based applications that should run on any browser capable of rendering HTML5 web pages. While our primary interest in developing this application was for educational use, it may also prove useful to researchers who want a light-weight application for viewing and editing small molecular structures. Molecular compounds are drawn on the HTML5 Canvas element, with the JavaScript code making use of standard techniques to allow display of three-dimensional structures on a two-dimensional canvas. Information about the structure (bond lengths, bond angles, and dihedral angles) can be obtained using a mouse or other pointing device. Both atoms and bonds can be added or deleted, and rotation about bonds is allowed. Routines are provided to read structures either from the web server or from the user's computer, and creation of galleries of structures can be accomplished with only a few lines of code. Documentation and examples are provided to demonstrate how users can access all of the molecular information for creation of web pages with more advanced features. A light-weight (≈ 75 kb) JavaScript library has been made available that allows for the simple creation of web pages containing interactive 3-dimensional molecular structures. Although this library is designed to create web pages, a web server is not required. Installation on a web server is straightforward and does not require any server-side modules or special permissions. The ch5m3d.js library has been released under the GNU GPL version 3 open-source license and is available from http://sourceforge.net/projects/ch5m3d/.

CH5M3D: an HTML5 program for creating 3D molecular structures

PubMed Central

2013-01-01

Background While a number of programs and web-based applications are available for the interactive display of 3-dimensional molecular structures, few of these provide the ability to edit these structures. For this reason, we have developed a library written in JavaScript to allow for the simple creation of web-based applications that should run on any browser capable of rendering HTML5 web pages. While our primary interest in developing this application was for educational use, it may also prove useful to researchers who want a light-weight application for viewing and editing small molecular structures. Results Molecular compounds are drawn on the HTML5 Canvas element, with the JavaScript code making use of standard techniques to allow display of three-dimensional structures on a two-dimensional canvas. Information about the structure (bond lengths, bond angles, and dihedral angles) can be obtained using a mouse or other pointing device. Both atoms and bonds can be added or deleted, and rotation about bonds is allowed. Routines are provided to read structures either from the web server or from the user’s computer, and creation of galleries of structures can be accomplished with only a few lines of code. Documentation and examples are provided to demonstrate how users can access all of the molecular information for creation of web pages with more advanced features. Conclusions A light-weight (≈ 75 kb) JavaScript library has been made available that allows for the simple creation of web pages containing interactive 3-dimensional molecular structures. Although this library is designed to create web pages, a web server is not required. Installation on a web server is straightforward and does not require any server-side modules or special permissions. The ch5m3d.js library has been released under the GNU GPL version 3 open-source license and is available from http://sourceforge.net/projects/ch5m3d/. PMID:24246004

QUANTIFYING OBSERVATIONAL PROJECTION EFFECTS USING MOLECULAR CLOUD SIMULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beaumont, Christopher N.; Offner, Stella S.R.; Shetty, Rahul

2013-11-10

The physical properties of molecular clouds are often measured using spectral-line observations, which provide the only probes of the clouds' velocity structure. It is hard, though, to assess whether and to what extent intensity features in position-position-velocity (PPV) space correspond to 'real' density structures in position-position-position (PPP) space. In this paper, we create synthetic molecular cloud spectral-line maps of simulated molecular clouds, and present a new technique for measuring the reality of individual PPV structures. Using a dendrogram algorithm, we identify hierarchical structures in both PPP and PPV space. Our procedure projects density structures identified in PPP space into correspondingmore » intensity structures in PPV space and then measures the geometric overlap of the projected structures with structures identified from the synthetic observation. The fractional overlap between a PPP and PPV structure quantifies how well the synthetic observation recovers information about the three-dimensional structure. Applying this machinery to a set of synthetic observations of CO isotopes, we measure how well spectral-line measurements recover mass, size, velocity dispersion, and virial parameter for a simulated star-forming region. By disabling various steps of our analysis, we investigate how much opacity, chemistry, and gravity affect measurements of physical properties extracted from PPV cubes. For the simulations used here, which offer a decent, but not perfect, match to the properties of a star-forming region like Perseus, our results suggest that superposition induces a ∼40% uncertainty in masses, sizes, and velocity dispersions derived from {sup 13}CO (J = 1-0). As would be expected, superposition and confusion is worst in regions where the filling factor of emitting material is large. The virial parameter is most affected by superposition, such that estimates of the virial parameter derived from PPV and PPP information typically disagree by a factor of ∼2. This uncertainty makes it particularly difficult to judge whether gravitational or kinetic energy dominate a given region, since the majority of virial parameter measurements fall within a factor of two of the equipartition level α ∼ 2.« less

Understanding the Electronic Structure of the a-B5C:Hx-to-Metal Interface

DTIC Science & Technology

2016-06-01

investigating electronic structure is optical absorption spectroscopy, where the absorbance spectrum represents a superposition of optical transitions...6201 Fort Belvoir, VA 22060-6201 T E C H N IC A L R E P O R T DTRA-TR-16-63 Understanding the Electronic Structure of the a-B5C:Hx-to...42 4.4. Electronic Structure and Charge Transport Models

Decoherence of odd compass states in the phase-sensitive amplifying/dissipating environment

NASA Astrophysics Data System (ADS)

Dodonov, V. V.; Valverde, C.; Souza, L. S.; Baseia, B.

2016-08-01

We study the evolution of odd compass states (specific superpositions of four coherent states), governed by the standard master equation with phase-sensitive amplifying/attenuating terms, in the presence of a Hamiltonian describing a parametric degenerate linear amplifier. Explicit expressions for the time-dependent Wigner function are obtained. The time of disappearance of the so called ;sub-Planck structures; is calculated using the negative value of the Wigner function at the origin of phase space. It is shown that this value rapidly decreases during a short ;conventional interference degradation time; (CIDT), which is inversely proportional to the size of quantum superposition, provided the anti-Hermitian terms in the master equation are of the same order (or stronger) as the Hermitian ones (governing the parametric amplification). The CIDT is compared with the final positivization time (FPT), when the Wigner function becomes positive. It appears that the FPT does not depend on the size of superpositions, moreover, it can be much bigger in the amplifying media than in the attenuating ones. Paradoxically, strengthening the Hamiltonian part results in decreasing the CIDT, so that the CIDT almost does not depend on the size of superpositions in the asymptotical case of very weak reservoir coupling. We also analyze the evolution of the Mandel factor, showing that for some sets of parameters this factor remains significantly negative, even when the Wigner function becomes positive.

The DICOM-based radiation therapy information system

NASA Astrophysics Data System (ADS)

Law, Maria Y. Y.; Chan, Lawrence W. C.; Zhang, Xiaoyan; Zhang, Jianguo

2004-04-01

Similar to DICOM for PACS (Picture Archiving and Communication System), standards for radiotherapy (RT) information have been ratified with seven DICOM-RT objects and their IODs (Information Object Definitions), which are more than just images. This presentation describes how a DICOM-based RT Information System Server can be built based on the PACS technology and its data model for a web-based distribution. Methods: The RT information System consists of a Modality Simulator, a data format translator, a RT Gateway, the DICOM RT Server, and the Web-based Application Server. The DICOM RT Server was designed based on a PACS data model and was connected to a Web application Server for distribution of the RT information including therapeutic plans, structures, dose distribution, images and records. Various DICOM RT objects of the patient transmitted to the RT Server were routed to the Web Application Server where the contents of the DICOM RT objects were decoded and mapped to the corresponding location of the RT data model for display in the specially-designed Graphic User Interface. The non-DICOM objects were first rendered to DICOM RT Objects in the translator before they were sent to the RT Server. Results: Ten clinical cases have been collected from different hopsitals for evaluation of the DICOM-based RT Information System. They were successfully routed through the data flow and displayed in the client workstation of the RT information System. Conclusion: Using the DICOM-RT standards, integration of RT data from different vendors is possible.

NIAS-Server: Neighbors Influence of Amino acids and Secondary Structures in Proteins.

PubMed

Borguesan, Bruno; Inostroza-Ponta, Mario; Dorn, Márcio

2017-03-01

The exponential growth in the number of experimentally determined three-dimensional protein structures provide a new and relevant knowledge about the conformation of amino acids in proteins. Only a few of probability densities of amino acids are publicly available for use in structure validation and prediction methods. NIAS (Neighbors Influence of Amino acids and Secondary structures) is a web-based tool used to extract information about conformational preferences of amino acid residues and secondary structures in experimental-determined protein templates. This information is useful, for example, to characterize folds and local motifs in proteins, molecular folding, and can help the solution of complex problems such as protein structure prediction, protein design, among others. The NIAS-Server and supplementary data are available at http://sbcb.inf.ufrgs.br/nias .

Macroscopicity of quantum superpositions on a one-parameter unitary path in Hilbert space

NASA Astrophysics Data System (ADS)

Volkoff, T. J.; Whaley, K. B.

2014-12-01

We analyze quantum states formed as superpositions of an initial pure product state and its image under local unitary evolution, using two measurement-based measures of superposition size: one based on the optimal quantum binary distinguishability of the branches of the superposition and another based on the ratio of the maximal quantum Fisher information of the superposition to that of its branches, i.e., the relative metrological usefulness of the superposition. A general formula for the effective sizes of these states according to the branch-distinguishability measure is obtained and applied to superposition states of N quantum harmonic oscillators composed of Gaussian branches. Considering optimal distinguishability of pure states on a time-evolution path leads naturally to a notion of distinguishability time that generalizes the well-known orthogonalization times of Mandelstam and Tamm and Margolus and Levitin. We further show that the distinguishability time provides a compact operational expression for the superposition size measure based on the relative quantum Fisher information. By restricting the maximization procedure in the definition of this measure to an appropriate algebra of observables, we show that the superposition size of, e.g., NOON states and hierarchical cat states, can scale linearly with the number of elementary particles comprising the superposition state, implying precision scaling inversely with the total number of photons when these states are employed as probes in quantum parameter estimation of a 1-local Hamiltonian in this algebra.

Real-time dose computation: GPU-accelerated source modeling and superposition/convolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacques, Robert; Wong, John; Taylor, Russell

Purpose: To accelerate dose calculation to interactive rates using highly parallel graphics processing units (GPUs). Methods: The authors have extended their prior work in GPU-accelerated superposition/convolution with a modern dual-source model and have enhanced performance. The primary source algorithm supports both focused leaf ends and asymmetric rounded leaf ends. The extra-focal algorithm uses a discretized, isotropic area source and models multileaf collimator leaf height effects. The spectral and attenuation effects of static beam modifiers were integrated into each source's spectral function. The authors introduce the concepts of arc superposition and delta superposition. Arc superposition utilizes separate angular sampling for themore » total energy released per unit mass (TERMA) and superposition computations to increase accuracy and performance. Delta superposition allows single beamlet changes to be computed efficiently. The authors extended their concept of multi-resolution superposition to include kernel tilting. Multi-resolution superposition approximates solid angle ray-tracing, improving performance and scalability with a minor loss in accuracy. Superposition/convolution was implemented using the inverse cumulative-cumulative kernel and exact radiological path ray-tracing. The accuracy analyses were performed using multiple kernel ray samplings, both with and without kernel tilting and multi-resolution superposition. Results: Source model performance was <9 ms (data dependent) for a high resolution (400{sup 2}) field using an NVIDIA (Santa Clara, CA) GeForce GTX 280. Computation of the physically correct multispectral TERMA attenuation was improved by a material centric approach, which increased performance by over 80%. Superposition performance was improved by {approx}24% to 0.058 and 0.94 s for 64{sup 3} and 128{sup 3} water phantoms; a speed-up of 101-144x over the highly optimized Pinnacle{sup 3} (Philips, Madison, WI) implementation. Pinnacle{sup 3} times were 8.3 and 94 s, respectively, on an AMD (Sunnyvale, CA) Opteron 254 (two cores, 2.8 GHz). Conclusions: The authors have completed a comprehensive, GPU-accelerated dose engine in order to provide a substantial performance gain over CPU based implementations. Real-time dose computation is feasible with the accuracy levels of the superposition/convolution algorithm.« less

The FTMap family of web servers for determining and characterizing ligand binding hot spots of proteins

PubMed Central

Kozakov, Dima; Grove, Laurie E.; Hall, David R.; Bohnuud, Tanggis; Mottarella, Scott; Luo, Lingqi; Xia, Bing; Beglov, Dmitri; Vajda, Sandor

2016-01-01

FTMap is a computational mapping server that identifies binding hot spots of macromolecules, i.e., regions of the surface with major contributions to the ligand binding free energy. To use FTMap, users submit a protein, DNA, or RNA structure in PDB format. FTMap samples billions of positions of small organic molecules used as probes and scores the probe poses using a detailed energy expression. Regions that bind clusters of multiple probe types identify the binding hot spots, in good agreement with experimental data. FTMap serves as basis for other servers, namely FTSite to predict ligand binding sites, FTFlex to account for side chain flexibility, FTMap/param to parameterize additional probes, and FTDyn to map ensembles of protein structures. Applications include determining druggability of proteins, identifying ligand moieties that are most important for binding, finding the most bound-like conformation in ensembles of unliganded protein structures, and providing input for fragment based drug design. FTMap is more accurate than classical mapping methods such as GRID and MCSS, and is much faster than the more recent approaches to protein mapping based on mixed molecular dynamics. Using 16 probe molecules, the FTMap server finds the hot spots of an average size protein in less than an hour. Since FTFlex performs mapping for all low energy conformers of side chains in the binding site, its completion time is proportionately longer. PMID:25855957

Improving consensus contact prediction via server correlation reduction.

PubMed

Gao, Xin; Bu, Dongbo; Xu, Jinbo; Li, Ming

2009-05-06

Protein inter-residue contacts play a crucial role in the determination and prediction of protein structures. Previous studies on contact prediction indicate that although template-based consensus methods outperform sequence-based methods on targets with typical templates, such consensus methods perform poorly on new fold targets. However, we find out that even for new fold targets, the models generated by threading programs can contain many true contacts. The challenge is how to identify them. In this paper, we develop an integer linear programming model for consensus contact prediction. In contrast to the simple majority voting method assuming that all the individual servers are equally important and independent, the newly developed method evaluates their correlation by using maximum likelihood estimation and extracts independent latent servers from them by using principal component analysis. An integer linear programming method is then applied to assign a weight to each latent server to maximize the difference between true contacts and false ones. The proposed method is tested on the CASP7 data set. If the top L/5 predicted contacts are evaluated where L is the protein size, the average accuracy is 73%, which is much higher than that of any previously reported study. Moreover, if only the 15 new fold CASP7 targets are considered, our method achieves an average accuracy of 37%, which is much better than that of the majority voting method, SVM-LOMETS, SVM-SEQ, and SAM-T06. These methods demonstrate an average accuracy of 13.0%, 10.8%, 25.8% and 21.2%, respectively. Reducing server correlation and optimally combining independent latent servers show a significant improvement over the traditional consensus methods. This approach can hopefully provide a powerful tool for protein structure refinement and prediction use.

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

NASA Astrophysics Data System (ADS)

Bröer, Britta M.; Gurrath, Marion; Höltje, Hans-Dieter

2003-11-01

The ORL1 ( opioid receptor like 1)- receptor is a member of the family of rhodopsin-like G protein-coupled receptors (GPCR) and represents an interesting new therapeutical target since it is involved in a variety of biomedical important processes, such as anxiety, nociception, feeding, and memory. In order to shed light on the molecular basis of the interactions of the GPCR with its ligands, the receptor protein and a dataset of specific agonists were examined using molecular modelling methods. For that purpose, the conformational space of a very potent non-peptide ORL1-receptor agonist (Ro 64-6198) with a small number of rotatable bonds was analysed in order to derive a pharmacophoric arrangement. The conformational analyses yielded a conformation that served as template for the superposition of a set of related analogues. Structural superposition was achieved by employing the program FlexS. Using the experimental binding data and the superposition of the ligands, a 3D-QSAR analysis applying the GRID/GOLPE method was carried out. After the ligand-based modelling approach, a 3D model of the ORL1-receptor has been constructed using homology modelling methods based on the crystal structure of bovine rhodopsin. A representative structure of the model taken from molecular dynamics simulations was used for a manual docking procedure. Asp-130 and Thr-305 within the ORL1-receptor model served as important hydrophilic interaction partners. Furthermore, a hydrophobic cavity was identified stabilizing the agonists within their binding site. The manual docking results were supported using FlexX, which identified the same protein-ligand interaction points.

Superposition and alignment of labeled point clouds.

PubMed

Fober, Thomas; Glinca, Serghei; Klebe, Gerhard; Hüllermeier, Eyke

2011-01-01

Geometric objects are often represented approximately in terms of a finite set of points in three-dimensional euclidean space. In this paper, we extend this representation to what we call labeled point clouds. A labeled point cloud is a finite set of points, where each point is not only associated with a position in three-dimensional space, but also with a discrete class label that represents a specific property. This type of model is especially suitable for modeling biomolecules such as proteins and protein binding sites, where a label may represent an atom type or a physico-chemical property. Proceeding from this representation, we address the question of how to compare two labeled points clouds in terms of their similarity. Using fuzzy modeling techniques, we develop a suitable similarity measure as well as an efficient evolutionary algorithm to compute it. Moreover, we consider the problem of establishing an alignment of the structures in the sense of a one-to-one correspondence between their basic constituents. From a biological point of view, alignments of this kind are of great interest, since mutually corresponding molecular constituents offer important information about evolution and heredity, and can also serve as a means to explain a degree of similarity. In this paper, we therefore develop a method for computing pairwise or multiple alignments of labeled point clouds. To this end, we proceed from an optimal superposition of the corresponding point clouds and construct an alignment which is as much as possible in agreement with the neighborhood structure established by this superposition. We apply our methods to the structural analysis of protein binding sites.

Dynamic Server-Based KML Code Generator Method for Level-of-Detail Traversal of Geospatial Data

NASA Technical Reports Server (NTRS)

Baxes, Gregory; Mixon, Brian; Linger, TIm

2013-01-01

Web-based geospatial client applications such as Google Earth and NASA World Wind must listen to data requests, access appropriate stored data, and compile a data response to the requesting client application. This process occurs repeatedly to support multiple client requests and application instances. Newer Web-based geospatial clients also provide user-interactive functionality that is dependent on fast and efficient server responses. With massively large datasets, server-client interaction can become severely impeded because the server must determine the best way to assemble data to meet the client applications request. In client applications such as Google Earth, the user interactively wanders through the data using visually guided panning and zooming actions. With these actions, the client application is continually issuing data requests to the server without knowledge of the server s data structure or extraction/assembly paradigm. A method for efficiently controlling the networked access of a Web-based geospatial browser to server-based datasets in particular, massively sized datasets has been developed. The method specifically uses the Keyhole Markup Language (KML), an Open Geospatial Consortium (OGS) standard used by Google Earth and other KML-compliant geospatial client applications. The innovation is based on establishing a dynamic cascading KML strategy that is initiated by a KML launch file provided by a data server host to a Google Earth or similar KMLcompliant geospatial client application user. Upon execution, the launch KML code issues a request for image data covering an initial geographic region. The server responds with the requested data along with subsequent dynamically generated KML code that directs the client application to make follow-on requests for higher level of detail (LOD) imagery to replace the initial imagery as the user navigates into the dataset. The approach provides an efficient data traversal path and mechanism that can be flexibly established for any dataset regardless of size or other characteristics. The method yields significant improvements in userinteractive geospatial client and data server interaction and associated network bandwidth requirements. The innovation uses a C- or PHP-code-like grammar that provides a high degree of processing flexibility. A set of language lexer and parser elements is provided that offers a complete language grammar for writing and executing language directives. A script is wrapped and passed to the geospatial data server by a client application as a component of a standard KML-compliant statement. The approach provides an efficient means for a geospatial client application to request server preprocessing of data prior to client delivery. Data is structured in a quadtree format. As the user zooms into the dataset, geographic regions are subdivided into four child regions. Conversely, as the user zooms out, four child regions collapse into a single, lower-LOD region. The approach provides an efficient data traversal path and mechanism that can be flexibly established for any dataset regardless of size or other characteristics.

A dictionary server for supplying context sensitive medical knowledge.

PubMed

Ruan, W; Bürkle, T; Dudeck, J

2000-01-01

The Giessen Data Dictionary Server (GDDS), developed at Giessen University Hospital, integrates clinical systems with on-line, context sensitive medical knowledge to help with making medical decisions. By "context" we mean the clinical information that is being presented at the moment the information need is occurring. The dictionary server makes use of a semantic network supported by a medical data dictionary to link terms from clinical applications to their proper information sources. It has been designed to analyze the network structure itself instead of knowing the layout of the semantic net in advance. This enables us to map appropriate information sources to various clinical applications, such as nursing documentation, drug prescription and cancer follow up systems. This paper describes the function of the dictionary server and shows how the knowledge stored in the semantic network is used in the dictionary service.

Incorporating client-server database architecture and graphical user interface into outpatient medical records.

PubMed Central

Fiacco, P. A.; Rice, W. H.

1991-01-01

Computerized medical record systems require structured database architectures for information processing. However, the data must be able to be transferred across heterogeneous platform and software systems. Client-Server architecture allows for distributive processing of information among networked computers and provides the flexibility needed to link diverse systems together effectively. We have incorporated this client-server model with a graphical user interface into an outpatient medical record system, known as SuperChart, for the Department of Family Medicine at SUNY Health Science Center at Syracuse. SuperChart was developed using SuperCard and Oracle SuperCard uses modern object-oriented programming to support a hypermedia environment. Oracle is a powerful relational database management system that incorporates a client-server architecture. This provides both a distributed database and distributed processing which improves performance. PMID:1807732

RBscore&NBench: a high-level web server for nucleic acid binding residues prediction with a large-scale benchmarking database.

PubMed

Miao, Zhichao; Westhof, Eric

2016-07-08

RBscore&NBench combines a web server, RBscore and a database, NBench. RBscore predicts RNA-/DNA-binding residues in proteins and visualizes the prediction scores and features on protein structures. The scoring scheme of RBscore directly links feature values to nucleic acid binding probabilities and illustrates the nucleic acid binding energy funnel on the protein surface. To avoid dataset, binding site definition and assessment metric biases, we compared RBscore with 18 web servers and 3 stand-alone programs on 41 datasets, which demonstrated the high and stable accuracy of RBscore. A comprehensive comparison led us to develop a benchmark database named NBench. The web server is available on: http://ahsoka.u-strasbg.fr/rbscorenbench/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

Communication: Two measures of isochronal superposition

NASA Astrophysics Data System (ADS)

Roed, Lisa Anita; Gundermann, Ditte; Dyre, Jeppe C.; Niss, Kristine

2013-09-01

A liquid obeys isochronal superposition if its dynamics is invariant along the isochrones in the thermodynamic phase diagram (the curves of constant relaxation time). This paper introduces two quantitative measures of isochronal superposition. The measures are used to test the following six liquids for isochronal superposition: 1,2,6 hexanetriol, glycerol, polyphenyl ether, diethyl phthalate, tetramethyl tetraphenyl trisiloxane, and dibutyl phthalate. The latter four van der Waals liquids obey isochronal superposition to a higher degree than the two hydrogen-bonded liquids. This is a prediction of the isomorph theory, and it confirms findings by other groups.

Communication: Two measures of isochronal superposition.

PubMed

Roed, Lisa Anita; Gundermann, Ditte; Dyre, Jeppe C; Niss, Kristine

2013-09-14

A liquid obeys isochronal superposition if its dynamics is invariant along the isochrones in the thermodynamic phase diagram (the curves of constant relaxation time). This paper introduces two quantitative measures of isochronal superposition. The measures are used to test the following six liquids for isochronal superposition: 1,2,6 hexanetriol, glycerol, polyphenyl ether, diethyl phthalate, tetramethyl tetraphenyl trisiloxane, and dibutyl phthalate. The latter four van der Waals liquids obey isochronal superposition to a higher degree than the two hydrogen-bonded liquids. This is a prediction of the isomorph theory, and it confirms findings by other groups.

AMMOS2: a web server for protein-ligand-water complexes refinement via molecular mechanics.

PubMed

Labbé, Céline M; Pencheva, Tania; Jereva, Dessislava; Desvillechabrol, Dimitri; Becot, Jérôme; Villoutreix, Bruno O; Pajeva, Ilza; Miteva, Maria A

2017-07-03

AMMOS2 is an interactive web server for efficient computational refinement of protein-small organic molecule complexes. The AMMOS2 protocol employs atomic-level energy minimization of a large number of experimental or modeled protein-ligand complexes. The web server is based on the previously developed standalone software AMMOS (Automatic Molecular Mechanics Optimization for in silico Screening). AMMOS utilizes the physics-based force field AMMP sp4 and performs optimization of protein-ligand interactions at five levels of flexibility of the protein receptor. The new version 2 of AMMOS implemented in the AMMOS2 web server allows the users to include explicit water molecules and individual metal ions in the protein-ligand complexes during minimization. The web server provides comprehensive analysis of computed energies and interactive visualization of refined protein-ligand complexes. The ligands are ranked by the minimized binding energies allowing the users to perform additional analysis for drug discovery or chemical biology projects. The web server has been extensively tested on 21 diverse protein-ligand complexes. AMMOS2 minimization shows consistent improvement over the initial complex structures in terms of minimized protein-ligand binding energies and water positions optimization. The AMMOS2 web server is freely available without any registration requirement at the URL: http://drugmod.rpbs.univ-paris-diderot.fr/ammosHome.php. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

ModFOLD6: an accurate web server for the global and local quality estimation of 3D protein models.

PubMed

Maghrabi, Ali H A; McGuffin, Liam J

2017-07-03

Methods that reliably estimate the likely similarity between the predicted and native structures of proteins have become essential for driving the acceptance and adoption of three-dimensional protein models by life scientists. ModFOLD6 is the latest version of our leading resource for Estimates of Model Accuracy (EMA), which uses a pioneering hybrid quasi-single model approach. The ModFOLD6 server integrates scores from three pure-single model methods and three quasi-single model methods using a neural network to estimate local quality scores. Additionally, the server provides three options for producing global score estimates, depending on the requirements of the user: (i) ModFOLD6_rank, which is optimized for ranking/selection, (ii) ModFOLD6_cor, which is optimized for correlations of predicted and observed scores and (iii) ModFOLD6 global for balanced performance. The ModFOLD6 methods rank among the top few for EMA, according to independent blind testing by the CASP12 assessors. The ModFOLD6 server is also continuously automatically evaluated as part of the CAMEO project, where significant performance gains have been observed compared to our previous server and other publicly available servers. The ModFOLD6 server is freely available at: http://www.reading.ac.uk/bioinf/ModFOLD/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

AMMOS2: a web server for protein–ligand–water complexes refinement via molecular mechanics

PubMed Central

Labbé, Céline M.; Pencheva, Tania; Jereva, Dessislava; Desvillechabrol, Dimitri; Becot, Jérôme; Villoutreix, Bruno O.; Pajeva, Ilza

2017-01-01

Abstract AMMOS2 is an interactive web server for efficient computational refinement of protein–small organic molecule complexes. The AMMOS2 protocol employs atomic-level energy minimization of a large number of experimental or modeled protein–ligand complexes. The web server is based on the previously developed standalone software AMMOS (Automatic Molecular Mechanics Optimization for in silico Screening). AMMOS utilizes the physics-based force field AMMP sp4 and performs optimization of protein–ligand interactions at five levels of flexibility of the protein receptor. The new version 2 of AMMOS implemented in the AMMOS2 web server allows the users to include explicit water molecules and individual metal ions in the protein–ligand complexes during minimization. The web server provides comprehensive analysis of computed energies and interactive visualization of refined protein–ligand complexes. The ligands are ranked by the minimized binding energies allowing the users to perform additional analysis for drug discovery or chemical biology projects. The web server has been extensively tested on 21 diverse protein–ligand complexes. AMMOS2 minimization shows consistent improvement over the initial complex structures in terms of minimized protein–ligand binding energies and water positions optimization. The AMMOS2 web server is freely available without any registration requirement at the URL: http://drugmod.rpbs.univ-paris-diderot.fr/ammosHome.php. PMID:28486703

Analytical theory of neutral current sheets with a sheared magnetic field in collisionless relativistic plasma

NASA Astrophysics Data System (ADS)

Kocharovsky, V. V.; Kocharovsky, Vl V.; Martyanov, V. Yu; Nechaev, A. A.

2017-12-01

We derive and describe analytically a new wide class of self-consistent magnetostatic structures with sheared field lines and arbitrary energy distributions of particles. To do so we analyze superpositions of two planar current sheets with orthogonal magnetic fields and cylindrically symmetric momentum distribution functions, such that the magnetic field of one of them is directed along the symmetry axis of the distribution function of the other. These superpositions satisfy the pressure balance equation and allow one to construct configurations with an almost arbitrarily sheared magnetic field. We show that most of previously known current sheet families with sheared magnetic field lines are included in this novel class.

Assessment of Template-Based Modeling of Protein Structure in CASP11

PubMed Central

Modi, Vivek; Xu, Qifang; Adhikari, Sam; Dunbrack, Roland L.

2016-01-01

We present the assessment of predictions submitted in the template-based modeling (TBM) category of CASP11 (Critical Assessment of Protein Structure Prediction). Model quality was judged on the basis of global and local measures of accuracy on all atoms including side chains. The top groups on 39 human-server targets based on model 1 predictions were LEER, Zhang, LEE, MULTICOM, and Zhang-Server. The top groups on 81 targets by server groups based on model 1 predictions were Zhang-Server, nns, BAKER-ROSETTASERVER, QUARK, and myprotein-me. In CASP11, the best models for most targets were equal to or better than the best template available in the Protein Data Bank, even for targets with poor templates. The overall performance in CASP11 is similar to the performance of predictors in CASP10 with slightly better performance on the hardest targets. For most targets, assessment measures exhibited bimodal probability density distributions. Multi-dimensional scaling of an RMSD matrix for each target typically revealed a single cluster with models similar to the target structure, with a mode in the GDT-TS density between 40 and 90, and a wide distribution of models highly divergent from each other and from the experimental structure, with density mode at a GDT-TS value of ~20. The models in this peak in the density were either compact models with entirely the wrong fold, or highly non-compact models. The results argue for a density-driven approach in future CASP TBM assessments that accounts for the bimodal nature of these distributions instead of Z-scores, which assume a unimodal, Gaussian distribution. PMID:27081927

The PDB_REDO server for macromolecular structure model optimization.

PubMed

Joosten, Robbie P; Long, Fei; Murshudov, Garib N; Perrakis, Anastassis

2014-07-01

The refinement and validation of a crystallographic structure model is the last step before the coordinates and the associated data are submitted to the Protein Data Bank (PDB). The success of the refinement procedure is typically assessed by validating the models against geometrical criteria and the diffraction data, and is an important step in ensuring the quality of the PDB public archive [Read et al. (2011 ▶), Structure, 19, 1395-1412]. The PDB_REDO procedure aims for 'constructive validation', aspiring to consistent and optimal refinement parameterization and pro-active model rebuilding, not only correcting errors but striving for optimal interpretation of the electron density. A web server for PDB_REDO has been implemented, allowing thorough, consistent and fully automated optimization of the refinement procedure in REFMAC and partial model rebuilding. The goal of the web server is to help practicing crystallo-graphers to improve their model prior to submission to the PDB. For this, additional steps were implemented in the PDB_REDO pipeline, both in the refinement procedure, e.g. testing of resolution limits and k-fold cross-validation for small test sets, and as new validation criteria, e.g. the density-fit metrics implemented in EDSTATS and ligand validation as implemented in YASARA. Innovative ways to present the refinement and validation results to the user are also described, which together with auto-generated Coot scripts can guide users to subsequent model inspection and improvement. It is demonstrated that using the server can lead to substantial improvement of structure models before they are submitted to the PDB.

The PDB_REDO server for macromolecular structure model optimization

PubMed Central

Joosten, Robbie P.; Long, Fei; Murshudov, Garib N.; Perrakis, Anastassis

2014-01-01

The refinement and validation of a crystallographic structure model is the last step before the coordinates and the associated data are submitted to the Protein Data Bank (PDB). The success of the refinement procedure is typically assessed by validating the models against geometrical criteria and the diffraction data, and is an important step in ensuring the quality of the PDB public archive [Read et al. (2011 ▶), Structure, 19, 1395–1412]. The PDB_REDO procedure aims for ‘constructive validation’, aspiring to consistent and optimal refinement parameterization and pro-active model rebuilding, not only correcting errors but striving for optimal interpretation of the electron density. A web server for PDB_REDO has been implemented, allowing thorough, consistent and fully automated optimization of the refinement procedure in REFMAC and partial model rebuilding. The goal of the web server is to help practicing crystallo­graphers to improve their model prior to submission to the PDB. For this, additional steps were implemented in the PDB_REDO pipeline, both in the refinement procedure, e.g. testing of resolution limits and k-fold cross-validation for small test sets, and as new validation criteria, e.g. the density-fit metrics implemented in EDSTATS and ligand validation as implemented in YASARA. Innovative ways to present the refinement and validation results to the user are also described, which together with auto-generated Coot scripts can guide users to subsequent model inspection and improvement. It is demonstrated that using the server can lead to substantial improvement of structure models before they are submitted to the PDB. PMID:25075342

LigSearch: a knowledge-based web server to identify likely ligands for a protein target

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beer, Tjaart A. P. de; Laskowski, Roman A.; Duban, Mark-Eugene

LigSearch is a web server for identifying ligands likely to bind to a given protein. Identifying which ligands might bind to a protein before crystallization trials could provide a significant saving in time and resources. LigSearch, a web server aimed at predicting ligands that might bind to and stabilize a given protein, has been developed. Using a protein sequence and/or structure, the system searches against a variety of databases, combining available knowledge, and provides a clustered and ranked output of possible ligands. LigSearch can be accessed at http://www.ebi.ac.uk/thornton-srv/databases/LigSearch.

HDOCK: a web server for protein-protein and protein-DNA/RNA docking based on a hybrid strategy.

PubMed

Yan, Yumeng; Zhang, Di; Zhou, Pei; Li, Botong; Huang, Sheng-You

2017-07-03

Protein-protein and protein-DNA/RNA interactions play a fundamental role in a variety of biological processes. Determining the complex structures of these interactions is valuable, in which molecular docking has played an important role. To automatically make use of the binding information from the PDB in docking, here we have presented HDOCK, a novel web server of our hybrid docking algorithm of template-based modeling and free docking, in which cases with misleading templates can be rescued by the free docking protocol. The server supports protein-protein and protein-DNA/RNA docking and accepts both sequence and structure inputs for proteins. The docking process is fast and consumes about 10-20 min for a docking run. Tested on the cases with weakly homologous complexes of <30% sequence identity from five docking benchmarks, the HDOCK pipeline tied with template-based modeling on the protein-protein and protein-DNA benchmarks and performed better than template-based modeling on the three protein-RNA benchmarks when the top 10 predictions were considered. The performance of HDOCK became better when more predictions were considered. Combining the results of HDOCK and template-based modeling by ranking first of the template-based model further improved the predictive power of the server. The HDOCK web server is available at http://hdock.phys.hust.edu.cn/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

TMFoldWeb: a web server for predicting transmembrane protein fold class.

PubMed

Kozma, Dániel; Tusnády, Gábor E

2015-09-17

Here we present TMFoldWeb, the web server implementation of TMFoldRec, a transmembrane protein fold recognition algorithm. TMFoldRec uses statistical potentials and utilizes topology filtering and a gapless threading algorithm. It ranks template structures and selects the most likely candidates and estimates the reliability of the obtained lowest energy model. The statistical potential was developed in a maximum likelihood framework on a representative set of the PDBTM database. According to the benchmark test the performance of TMFoldRec is about 77 % in correctly predicting fold class for a given transmembrane protein sequence. An intuitive web interface has been developed for the recently published TMFoldRec algorithm. The query sequence goes through a pipeline of topology prediction and a systematic sequence to structure alignment (threading). Resulting templates are ordered by energy and reliability values and are colored according to their significance level. Besides the graphical interface, a programmatic access is available as well, via a direct interface for developers or for submitting genome-wide data sets. The TMFoldWeb web server is unique and currently the only web server that is able to predict the fold class of transmembrane proteins while assigning reliability scores for the prediction. This method is prepared for genome-wide analysis with its easy-to-use interface, informative result page and programmatic access. Considering the info-communication evolution in the last few years, the developed web server, as well as the molecule viewer, is responsive and fully compatible with the prevalent tablets and mobile devices.

IRaPPA: Information retrieval based integration of biophysical models for protein assembly selection

PubMed Central

Moal, Iain H.; Barradas-Bautista, Didier; Jiménez-García, Brian; Torchala, Mieczyslaw; van der Velde, Arjan; Vreven, Thom; Weng, Zhiping; Bates, Paul A.; Fernández-Recio, Juan

2018-01-01

Motivation In order to function, proteins frequently bind to one another and form 3D assemblies. Knowledge of the atomic details of these structures helps our understanding of how proteins work together, how mutations can lead to disease, and facilitates the designing of drugs which prevent or mimic the interaction. Results Atomic modeling of protein-protein interactions requires the selection of near-native structures from a set of docked poses based on their calculable properties. By considering this as an information retrieval problem, we have adapted methods developed for Internet search ranking and electoral voting into IRaPPA, a pipeline integrating biophysical properties. The approach enhances the identification of near-native structures when applied to four docking methods, resulting in a near-native appearing in the top 10 solutions for up to 50% of complexes benchmarked, and up to 70% in the top 100. Availability IRaPPA has been implemented in the SwarmDock server (http://bmm.crick.ac.uk/~SwarmDock/), pyDock server (http://life.bsc.es/pid/pydockrescoring/) and ZDOCK server (http://zdock.umassmed.edu/), with code available on request. PMID:28200016

MOD Tool (Microwave Optics Design Tool)

NASA Technical Reports Server (NTRS)

Katz, Daniel S.; Borgioli, Andrea; Cwik, Tom; Fu, Chuigang; Imbriale, William A.; Jamnejad, Vahraz; Springer, Paul L.

1999-01-01

The Jet Propulsion Laboratory (JPL) is currently designing and building a number of instruments that operate in the microwave and millimeter-wave bands. These include MIRO (Microwave Instrument for the Rosetta Orbiter), MLS (Microwave Limb Sounder), and IMAS (Integrated Multispectral Atmospheric Sounder). These instruments must be designed and built to meet key design criteria (e.g., beamwidth, gain, pointing) obtained from the scientific goals for the instrument. These criteria are frequently functions of the operating environment (both thermal and mechanical). To design and build instruments which meet these criteria, it is essential to be able to model the instrument in its environments. Currently, a number of modeling tools exist. Commonly used tools at JPL include: FEMAP (meshing), NASTRAN (structural modeling), TRASYS and SINDA (thermal modeling), MACOS/IMOS (optical modeling), and POPO (physical optics modeling). Each of these tools is used by an analyst, who models the instrument in one discipline. The analyst then provides the results of this modeling to another analyst, who continues the overall modeling in another discipline. There is a large reengineering task in place at JPL to automate and speed-up the structural and thermal modeling disciplines, which does not include MOD Tool. The focus of MOD Tool (and of this paper) is in the fields unique to microwave and millimeter-wave instrument design. These include initial design and analysis of the instrument without thermal or structural loads, the automation of the transfer of this design to a high-end CAD tool, and the analysis of the structurally deformed instrument (due to structural and/or thermal loads). MOD Tool is a distributed tool, with a database of design information residing on a server, physical optics analysis being performed on a variety of supercomputer platforms, and a graphical user interface (GUI) residing on the user's desktop computer. The MOD Tool client is being developed using Tcl/Tk, which allows the user to work on a choice of platforms (PC, Mac, or Unix) after downloading the Tcl/Tk binary, which is readily available on the web. The MOD Tool server is written using Expect, and it resides on a Sun workstation. Client/server communications are performed over a socket, where upon a connection from a client to the server, the server spawns a child which is be dedicated to communicating with that client. The server communicates with other machines, such as supercomputers using Expect with the username and password being provided by the user on the client.

The N-policy for an unreliable server with delaying repair and two phases of service

NASA Astrophysics Data System (ADS)

Choudhury, Gautam; Ke, Jau-Chuan; Tadj, Lotfi

2009-09-01

This paper deals with an MX/G/1 with an additional second phase of optional service and unreliable server, which consist of a breakdown period and a delay period under N-policy. While the server is working with any phase of service, it may break down at any instant and the service channel will fail for a short interval of time. Further concept of the delay time is also introduced. If no customer arrives during the breakdown period, the server becomes idle in the system until the queue size builds up to a threshold value . As soon as the queue size becomes at least N, the server immediately begins to serve the first phase of regular service to all the waiting customers. After the completion of which, only some of them receive the second phase of the optional service. We derive the queue size distribution at a random epoch and departure epoch as well as various system performance measures. Finally we derive a simple procedure to obtain optimal stationary policy under a suitable linear cost structure.

CalFitter: a web server for analysis of protein thermal denaturation data.

PubMed

Mazurenko, Stanislav; Stourac, Jan; Kunka, Antonin; Nedeljkovic, Sava; Bednar, David; Prokop, Zbynek; Damborsky, Jiri

2018-05-14

Despite significant advances in the understanding of protein structure-function relationships, revealing protein folding pathways still poses a challenge due to a limited number of relevant experimental tools. Widely-used experimental techniques, such as calorimetry or spectroscopy, critically depend on a proper data analysis. Currently, there are only separate data analysis tools available for each type of experiment with a limited model selection. To address this problem, we have developed the CalFitter web server to be a unified platform for comprehensive data fitting and analysis of protein thermal denaturation data. The server allows simultaneous global data fitting using any combination of input data types and offers 12 protein unfolding pathway models for selection, including irreversible transitions often missing from other tools. The data fitting produces optimal parameter values, their confidence intervals, and statistical information to define unfolding pathways. The server provides an interactive and easy-to-use interface that allows users to directly analyse input datasets and simulate modelled output based on the model parameters. CalFitter web server is available free at https://loschmidt.chemi.muni.cz/calfitter/.

Designing communication and remote controlling of virtual instrument network system

NASA Astrophysics Data System (ADS)

Lei, Lin; Wang, Houjun; Zhou, Xue; Zhou, Wenjian

2005-01-01

In this paper, a virtual instrument network through the LAN and finally remote control of virtual instruments is realized based on virtual instrument and LabWindows/CVI software platform. The virtual instrument network system is made up of three subsystems. There are server subsystem, telnet client subsystem and local instrument control subsystem. This paper introduced virtual instrument network structure in detail based on LabWindows. Application procedure design of virtual instrument network communication, the Client/the programming mode of the server, remote PC and server communication far realizing, the control power of the workstation is transmitted, server program and so on essential technical were introduced. And virtual instruments network may connect to entire Internet on. Above-mentioned technology, through measuring the application in the electronic measurement virtual instrument network that is already built up, has verified the actual using value of the technology. Experiment and application validate that this design is resultful.

On-demand hypermedia/multimedia service over broadband networks

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bouras, C.; Kapoulas, V.; Spirakis, P.

1996-12-31

In this paper we present a unified approach for delivering hypermedia/multimedia objects over broadband networks. Documents are stored in various multimedia servers, while the inline data may reside in their own media servers, attached to the multimedia servers. The described service consists of several multimedia servers and a set of functions that intend to present to the end user interactive information in real-time. Users interact with the service requesting multimedia documents on demand. Various media streams are transmitted over different parallel connections according lo their transmission requirements. The hypermedia documents are structured using a hypermedia markup language that keeps informationmore » of the spatiotemporal relationships among document`s media components. In order to deal with the variant network behavior, buffering manipulation mechanisms and grading of the transmitted media quality techniques are proposed to smooth presentation and synchronization anomalies.« less

A dictionary server for supplying context sensitive medical knowledge.

PubMed Central

Ruan, W.; Bürkle, T.; Dudeck, J.

2000-01-01

The Giessen Data Dictionary Server (GDDS), developed at Giessen University Hospital, integrates clinical systems with on-line, context sensitive medical knowledge to help with making medical decisions. By "context" we mean the clinical information that is being presented at the moment the information need is occurring. The dictionary server makes use of a semantic network supported by a medical data dictionary to link terms from clinical applications to their proper information sources. It has been designed to analyze the network structure itself instead of knowing the layout of the semantic net in advance. This enables us to map appropriate information sources to various clinical applications, such as nursing documentation, drug prescription and cancer follow up systems. This paper describes the function of the dictionary server and shows how the knowledge stored in the semantic network is used in the dictionary service. PMID:11079978

XenoSite server: a web-available site of metabolism prediction tool.

PubMed

Matlock, Matthew K; Hughes, Tyler B; Swamidass, S Joshua

2015-04-01

Cytochrome P450 enzymes (P450s) are metabolic enzymes that process the majority of FDA-approved, small-molecule drugs. Understanding how these enzymes modify molecule structure is key to the development of safe, effective drugs. XenoSite server is an online implementation of the XenoSite, a recently published computational model for P450 metabolism. XenoSite predicts which atomic sites of a molecule--sites of metabolism (SOMs)--are modified by P450s. XenoSite server accepts input in common chemical file formats including SDF and SMILES and provides tools for visualizing the likelihood that each atomic site is a site of metabolism for a variety of important P450s, as well as a flat file download of SOM predictions. XenoSite server is available at http://swami.wustl.edu/xenosite. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

miRNAFold: a web server for fast miRNA precursor prediction in genomes.

PubMed

Tav, Christophe; Tempel, Sébastien; Poligny, Laurent; Tahi, Fariza

2016-07-08

Computational methods are required for prediction of non-coding RNAs (ncRNAs), which are involved in many biological processes, especially at post-transcriptional level. Among these ncRNAs, miRNAs have been largely studied and biologists need efficient and fast tools for their identification. In particular, ab initio methods are usually required when predicting novel miRNAs. Here we present a web server dedicated for miRNA precursors identification at a large scale in genomes. It is based on an algorithm called miRNAFold that allows predicting miRNA hairpin structures quickly with high sensitivity. miRNAFold is implemented as a web server with an intuitive and user-friendly interface, as well as a standalone version. The web server is freely available at: http://EvryRNA.ibisc.univ-evry.fr/miRNAFold. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

The TOPCONS web server for consensus prediction of membrane protein topology and signal peptides

PubMed Central

Tsirigos, Konstantinos D.; Peters, Christoph; Shu, Nanjiang; Käll, Lukas; Elofsson, Arne

2015-01-01

TOPCONS (http://topcons.net/) is a widely used web server for consensus prediction of membrane protein topology. We hereby present a major update to the server, with some substantial improvements, including the following: (i) TOPCONS can now efficiently separate signal peptides from transmembrane regions. (ii) The server can now differentiate more successfully between globular and membrane proteins. (iii) The server now is even slightly faster, although a much larger database is used to generate the multiple sequence alignments. For most proteins, the final prediction is produced in a matter of seconds. (iv) The user-friendly interface is retained, with the additional feature of submitting batch files and accessing the server programmatically using standard interfaces, making it thus ideal for proteome-wide analyses. Indicatively, the user can now scan the entire human proteome in a few days. (v) For proteins with homology to a known 3D structure, the homology-inferred topology is also displayed. (vi) Finally, the combination of methods currently implemented achieves an overall increase in performance by 4% as compared to the currently available best-scoring methods and TOPCONS is the only method that can identify signal peptides and still maintain a state-of-the-art performance in topology predictions. PMID:25969446

The Snail-Induced Sulfonation Pathway in Breast Cancer Metastasis

DTIC Science & Technology

2014-09-01

of the SNAIL protein with DNA The model of SNAIL, containing 4 Zn fingers bound to DNA, was created using PDB structures 1tf3 (TFIIIA protein, for...AutoDOCK (17) analysis of fragmented LIMD2 structure against that of the pdb struc- ture 3kmw (ILK/a-Parvin), rethreading the LIMD2 structure through the top...Fig. 5E). We assessed the structural similarity between LIMD2 and other reported LIM structures present in the PDB . The superposition of LIMD2 onto the

A cute and highly contrast-sensitive superposition eye - the diurnal owlfly Libelloides macaronius.

PubMed

Belušič, Gregor; Pirih, Primož; Stavenga, Doekele G

2013-06-01

The owlfly Libelloides macaronius (Insecta: Neuroptera) has large bipartite eyes of the superposition type. The spatial resolution and sensitivity of the photoreceptor array in the dorsofrontal eye part was studied with optical and electrophysiological methods. Using structured illumination microscopy, the interommatidial angle in the central part of the dorsofrontal eye was determined to be Δϕ=1.1 deg. Eye shine measurements with an epi-illumination microscope yielded an effective superposition pupil size of about 300 facets. Intracellular recordings confirmed that all photoreceptors were UV-receptors (λmax=350 nm). The average photoreceptor acceptance angle was 1.8 deg, with a minimum of 1.4 deg. The receptor dynamic range was two log units, and the Hill coefficient of the intensity-response function was n=1.2. The signal-to-noise ratio of the receptor potential was remarkably high and constant across the whole dynamic range (root mean square r.m.s. noise=0.5% Vmax). Quantum bumps could not be observed at any light intensity, indicating low voltage gain. Presumably, the combination of large aperture superposition optics feeding an achromatic array of relatively insensitive receptors with a steep intensity-response function creates a low-noise, high spatial acuity instrument. The sensitivity shift to the UV range reduces the clutter created by clouds within the sky image. These properties of the visual system are optimal for detecting small insect prey as contrasting spots against both clear and cloudy skies.

SCit: web tools for protein side chain conformation analysis.

PubMed

Gautier, R; Camproux, A-C; Tufféry, P

2004-07-01

SCit is a web server providing services for protein side chain conformation analysis and side chain positioning. Specific services use the dependence of the side chain conformations on the local backbone conformation, which is described using a structural alphabet that describes the conformation of fragments of four-residue length in a limited library of structural prototypes. Based on this concept, SCit uses sets of rotameric conformations dependent on the local backbone conformation of each protein for side chain positioning and the identification of side chains with unlikely conformations. The SCit web server is accessible at http://bioserv.rpbs.jussieu.fr/SCit.

Some observations of a sheared Rayleigh-Taylor/Benard instability

NASA Technical Reports Server (NTRS)

Humphrey, J. A. C.; Marcus, D. L.

1987-01-01

An account is provided of preliminary flow visualization observations made in an unstably stratified flow with shear superimposed. The structures observed appear to be the superposition of a Rayleigh-Taylor/Benard instability and a Kelvin-Helmholtz instability. Aside from its intrinsic fundamental value, the study of these structures is of special interest to theoreticians developing nonlinear stability calculation methodologies.

Mixed Carrier Conduction in Modulation-doped Field Effect Transistors

NASA Technical Reports Server (NTRS)

Schacham, S. E.; Haugland, E. J.; Mena, R. A.; Alterovitz, S. A.

1995-01-01

The contribution of more than one carrier to the conductivity in modulation-doped field effect transistors (MODFET) affects the resultant mobility and complicates the characterization of these devices. Mixed conduction arises from the population of several subbands in the two-dimensional electron gas (2DEG), as well as the presence of a parallel path outside the 2DEG. We characterized GaAs/AlGaAs MODFET structures with both delta and continuous doping in the barrier. Based on simultaneous Hall and conductivity analysis we conclude that the parallel conduction is taking place in the AlGaAs barrier, as indicated by the carrier freezeout and activation energy. Thus, simple Hall analysis of these structures may lead to erroneous conclusions, particularly for real-life device structures. The distribution of the 2D electrons between the various confined subbands depends on the doping profile. While for a continuously doped barrier the Shubnikov-de Haas analysis shows superposition of two frequencies for concentrations below 10(exp 12) cm(exp -2), for a delta doped structure the superposition is absent even at 50% larger concentrations. This result is confirmed by self-consistent analysis, which indicates that the concentration of the second subband hardly increases.

Omokage search: shape similarity search service for biomolecular structures in both the PDB and EMDB.

PubMed

Suzuki, Hirofumi; Kawabata, Takeshi; Nakamura, Haruki

2016-02-15

Omokage search is a service to search the global shape similarity of biological macromolecules and their assemblies, in both the Protein Data Bank (PDB) and Electron Microscopy Data Bank (EMDB). The server compares global shapes of assemblies independent of sequence order and number of subunits. As a search query, the user inputs a structure ID (PDB ID or EMDB ID) or uploads an atomic model or 3D density map to the server. The search is performed usually within 1 min, using one-dimensional profiles (incremental distance rank profiles) to characterize the shapes. Using the gmfit (Gaussian mixture model fitting) program, the found structures are fitted onto the query structure and their superimposed structures are displayed on the Web browser. Our service provides new structural perspectives to life science researchers. Omokage search is freely accessible at http://pdbj.org/omokage/. © The Author 2015. Published by Oxford University Press.

Scrambled coherent superposition for enhanced optical fiber communication in the nonlinear transmission regime.

PubMed

Liu, Xiang; Chandrasekhar, S; Winzer, P J; Chraplyvy, A R; Tkach, R W; Zhu, B; Taunay, T F; Fishteyn, M; DiGiovanni, D J

2012-08-13

Coherent superposition of light waves has long been used in various fields of science, and recent advances in digital coherent detection and space-division multiplexing have enabled the coherent superposition of information-carrying optical signals to achieve better communication fidelity on amplified-spontaneous-noise limited communication links. However, fiber nonlinearity introduces highly correlated distortions on identical signals and diminishes the benefit of coherent superposition in nonlinear transmission regime. Here we experimentally demonstrate that through coordinated scrambling of signal constellations at the transmitter, together with appropriate unscrambling at the receiver, the full benefit of coherent superposition is retained in the nonlinear transmission regime of a space-diversity fiber link based on an innovatively engineered multi-core fiber. This scrambled coherent superposition may provide the flexibility of trading communication capacity for performance in future optical fiber networks, and may open new possibilities in high-performance and secure optical communications.

ACFIS: a web server for fragment-based drug discovery

PubMed Central

Hao, Ge-Fei; Jiang, Wen; Ye, Yuan-Nong; Wu, Feng-Xu; Zhu, Xiao-Lei; Guo, Feng-Biao; Yang, Guang-Fu

2016-01-01

In order to foster innovation and improve the effectiveness of drug discovery, there is a considerable interest in exploring unknown ‘chemical space’ to identify new bioactive compounds with novel and diverse scaffolds. Hence, fragment-based drug discovery (FBDD) was developed rapidly due to its advanced expansive search for ‘chemical space’, which can lead to a higher hit rate and ligand efficiency (LE). However, computational screening of fragments is always hampered by the promiscuous binding model. In this study, we developed a new web server Auto Core Fragment in silico Screening (ACFIS). It includes three computational modules, PARA_GEN, CORE_GEN and CAND_GEN. ACFIS can generate core fragment structure from the active molecule using fragment deconstruction analysis and perform in silico screening by growing fragments to the junction of core fragment structure. An integrated energy calculation rapidly identifies which fragments fit the binding site of a protein. We constructed a simple interface to enable users to view top-ranking molecules in 2D and the binding mode in 3D for further experimental exploration. This makes the ACFIS a highly valuable tool for drug discovery. The ACFIS web server is free and open to all users at http://chemyang.ccnu.edu.cn/ccb/server/ACFIS/. PMID:27150808

ACFIS: a web server for fragment-based drug discovery.

PubMed

Hao, Ge-Fei; Jiang, Wen; Ye, Yuan-Nong; Wu, Feng-Xu; Zhu, Xiao-Lei; Guo, Feng-Biao; Yang, Guang-Fu

2016-07-08

In order to foster innovation and improve the effectiveness of drug discovery, there is a considerable interest in exploring unknown 'chemical space' to identify new bioactive compounds with novel and diverse scaffolds. Hence, fragment-based drug discovery (FBDD) was developed rapidly due to its advanced expansive search for 'chemical space', which can lead to a higher hit rate and ligand efficiency (LE). However, computational screening of fragments is always hampered by the promiscuous binding model. In this study, we developed a new web server Auto Core Fragment in silico Screening (ACFIS). It includes three computational modules, PARA_GEN, CORE_GEN and CAND_GEN. ACFIS can generate core fragment structure from the active molecule using fragment deconstruction analysis and perform in silico screening by growing fragments to the junction of core fragment structure. An integrated energy calculation rapidly identifies which fragments fit the binding site of a protein. We constructed a simple interface to enable users to view top-ranking molecules in 2D and the binding mode in 3D for further experimental exploration. This makes the ACFIS a highly valuable tool for drug discovery. The ACFIS web server is free and open to all users at http://chemyang.ccnu.edu.cn/ccb/server/ACFIS/. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

SFG spectroscopy from 10 -8 to 1000 mbar: less-ordered CO structures and coadsorption on Pd (1 1 1)

NASA Astrophysics Data System (ADS)

Morkel, Matthias; Unterhalt, Holger; Salmeron, Miquel; Rupprechter, Günther; Freund, Hans-Joachim

2003-06-01

Vibrational sum frequency generation spectroscopy was employed to study "less-ordered" phases resulting from low-temperature CO exposure on Pd(1 1 1). Such imperfect structures may also occur under catalytic reaction conditions up to 1000 mbar and originate from the superposition of ordered structures when the CO mobility and flux were insufficient. The effect of coadsorbed hydrogen and water was also examined.

ProteMiner-SSM: a web server for efficient analysis of similar protein tertiary substructures.

PubMed

Chang, Darby Tien-Hau; Chen, Chien-Yu; Chung, Wen-Chin; Oyang, Yen-Jen; Juan, Hsueh-Fen; Huang, Hsuan-Cheng

2004-07-01

Analysis of protein-ligand interactions is a fundamental issue in drug design. As the detailed and accurate analysis of protein-ligand interactions involves calculation of binding free energy based on thermodynamics and even quantum mechanics, which is highly expensive in terms of computing time, conformational and structural analysis of proteins and ligands has been widely employed as a screening process in computer-aided drug design. In this paper, a web server called ProteMiner-SSM designed for efficient analysis of similar protein tertiary substructures is presented. In one experiment reported in this paper, the web server has been exploited to obtain some clues about a biochemical hypothesis. The main distinction in the software design of the web server is the filtering process incorporated to expedite the analysis. The filtering process extracts the residues located in the caves of the protein tertiary structure for analysis and operates with O(nlogn) time complexity, where n is the number of residues in the protein. In comparison, the alpha-hull algorithm, which is a widely used algorithm in computer graphics for identifying those instances that are on the contour of a three-dimensional object, features O(n2) time complexity. Experimental results show that the filtering process presented in this paper is able to speed up the analysis by a factor ranging from 3.15 to 9.37 times. The ProteMiner-SSM web server can be found at http://proteminer.csie.ntu.edu.tw/. There is a mirror site at http://p4.sbl.bc.sinica.edu.tw/proteminer/.

An Array Library for Microsoft SQL Server with Astrophysical Applications

NASA Astrophysics Data System (ADS)

Dobos, L.; Szalay, A. S.; Blakeley, J.; Falck, B.; Budavári, T.; Csabai, I.

2012-09-01

Today's scientific simulations produce output on the 10-100 TB scale. This unprecedented amount of data requires data handling techniques that are beyond what is used for ordinary files. Relational database systems have been successfully used to store and process scientific data, but the new requirements constantly generate new challenges. Moving terabytes of data among servers on a timely basis is a tough problem, even with the newest high-throughput networks. Thus, moving the computations as close to the data as possible and minimizing the client-server overhead are absolutely necessary. At least data subsetting and preprocessing have to be done inside the server process. Out of the box commercial database systems perform very well in scientific applications from the prospective of data storage optimization, data retrieval, and memory management but lack basic functionality like handling scientific data structures or enabling advanced math inside the database server. The most important gap in Microsoft SQL Server is the lack of a native array data type. Fortunately, the technology exists to extend the database server with custom-written code that enables us to address these problems. We present the prototype of a custom-built extension to Microsoft SQL Server that adds array handling functionality to the database system. With our Array Library, fix-sized arrays of all basic numeric data types can be created and manipulated efficiently. Also, the library is designed to be able to be seamlessly integrated with the most common math libraries, such as BLAS, LAPACK, FFTW, etc. With the help of these libraries, complex operations, such as matrix inversions or Fourier transformations, can be done on-the-fly, from SQL code, inside the database server process. We are currently testing the prototype with two different scientific data sets: The Indra cosmological simulation will use it to store particle and density data from N-body simulations, and the Milky Way Laboratory project will use it to store galaxy simulation data.

VIBRA: An interactive computer program for steady-state vibration response analysis of linear damped structures

NASA Technical Reports Server (NTRS)

Bowman, L. M.

1984-01-01

An interactive steady state frequency response computer program with graphics is documented. Single or multiple forces may be applied to the structure using a modal superposition approach to calculate response. The method can be reapplied to linear, proportionally damped structures in which the damping may be viscous or structural. The theoretical approach and program organization are described. Example problems, user instructions, and a sample interactive session are given to demonstate the program's capability in solving a variety of problems.

The origin of non-classical effects in a one-dimensional superposition of coherent states

NASA Technical Reports Server (NTRS)

Buzek, V.; Knight, P. L.; Barranco, A. Vidiella

1992-01-01

We investigate the nature of the quantum fluctuations in a light field created by the superposition of coherent fields. We give a physical explanation (in terms of Wigner functions and phase-space interference) why the 1-D superposition of coherent states in the direction of the x-quadrature leads to the squeezing of fluctuations in the y-direction, and show that such a superposition can generate the squeezed vacuum and squeezed coherent states.

3dRPC: a web server for 3D RNA-protein structure prediction.

PubMed

Huang, Yangyu; Li, Haotian; Xiao, Yi

2018-04-01

RNA-protein interactions occur in many biological processes. To understand the mechanism of these interactions one needs to know three-dimensional (3D) structures of RNA-protein complexes. 3dRPC is an algorithm for prediction of 3D RNA-protein complex structures and consists of a docking algorithm RPDOCK and a scoring function 3dRPC-Score. RPDOCK is used to sample possible complex conformations of an RNA and a protein by calculating the geometric and electrostatic complementarities and stacking interactions at the RNA-protein interface according to the features of atom packing of the interface. 3dRPC-Score is a knowledge-based potential that uses the conformations of nucleotide-amino-acid pairs as statistical variables and that is used to choose the near-native complex-conformations obtained from the docking method above. Recently, we built a web server for 3dRPC. The users can easily use 3dRPC without installing it locally. RNA and protein structures in PDB (Protein Data Bank) format are the only needed input files. It can also incorporate the information of interface residues or residue-pairs obtained from experiments or theoretical predictions to improve the prediction. The address of 3dRPC web server is http://biophy.hust.edu.cn/3dRPC. yxiao@hust.edu.cn.

NNvPDB: Neural Network based Protein Secondary Structure Prediction with PDB Validation.

PubMed

Sakthivel, Seethalakshmi; S K M, Habeeb

2015-01-01

The predicted secondary structural states are not cross validated by any of the existing servers. Hence, information on the level of accuracy for every sequence is not reported by the existing servers. This was overcome by NNvPDB, which not only reported greater Q3 but also validates every prediction with the homologous PDB entries. NNvPDB is based on the concept of Neural Network, with a new and different approach of training the network every time with five PDB structures that are similar to query sequence. The average accuracy for helix is 76%, beta sheet is 71% and overall (helix, sheet and coil) is 66%. http://bit.srmuniv.ac.in/cgi-bin/bit/cfpdb/nnsecstruct.pl.

HASP server: a database and structural visualization platform for comparative models of influenza A hemagglutinin proteins.

PubMed

Ambroggio, Xavier I; Dommer, Jennifer; Gopalan, Vivek; Dunham, Eleca J; Taubenberger, Jeffery K; Hurt, Darrell E

2013-06-18

Influenza A viruses possess RNA genomes that mutate frequently in response to immune pressures. The mutations in the hemagglutinin genes are particularly significant, as the hemagglutinin proteins mediate attachment and fusion to host cells, thereby influencing viral pathogenicity and species specificity. Large-scale influenza A genome sequencing efforts have been ongoing to understand past epidemics and pandemics and anticipate future outbreaks. Sequencing efforts thus far have generated nearly 9,000 distinct hemagglutinin amino acid sequences. Comparative models for all publicly available influenza A hemagglutinin protein sequences (8,769 to date) were generated using the Rosetta modeling suite. The C-alpha root mean square deviations between a randomly chosen test set of models and their crystallographic templates were less than 2 Å, suggesting that the modeling protocols yielded high-quality results. The models were compiled into an online resource, the Hemagglutinin Structure Prediction (HASP) server. The HASP server was designed as a scientific tool for researchers to visualize hemagglutinin protein sequences of interest in a three-dimensional context. With a built-in molecular viewer, hemagglutinin models can be compared side-by-side and navigated by a corresponding sequence alignment. The models and alignments can be downloaded for offline use and further analysis. The modeling protocols used in the HASP server scale well for large amounts of sequences and will keep pace with expanded sequencing efforts. The conservative approach to modeling and the intuitive search and visualization interfaces allow researchers to quickly analyze hemagglutinin sequences of interest in the context of the most highly related experimental structures, and allow them to directly compare hemagglutinin sequences to each other simultaneously in their two- and three-dimensional contexts. The models and methodology have shown utility in current research efforts and the ongoing aim of the HASP server is to continue to accelerate influenza A research and have a positive impact on global public health.

Zebra: a web server for bioinformatic analysis of diverse protein families.

PubMed

Suplatov, Dmitry; Kirilin, Evgeny; Takhaveev, Vakil; Svedas, Vytas

2014-01-01

During evolution of proteins from a common ancestor, one functional property can be preserved while others can vary leading to functional diversity. A systematic study of the corresponding adaptive mutations provides a key to one of the most challenging problems of modern structural biology - understanding the impact of amino acid substitutions on protein function. The subfamily-specific positions (SSPs) are conserved within functional subfamilies but are different between them and, therefore, seem to be responsible for functional diversity in protein superfamilies. Consequently, a corresponding method to perform the bioinformatic analysis of sequence and structural data has to be implemented in the common laboratory practice to study the structure-function relationship in proteins and develop novel protein engineering strategies. This paper describes Zebra web server - a powerful remote platform that implements a novel bioinformatic analysis algorithm to study diverse protein families. It is the first application that provides specificity determinants at different levels of functional classification, therefore addressing complex functional diversity of large superfamilies. Statistical analysis is implemented to automatically select a set of highly significant SSPs to be used as hotspots for directed evolution or rational design experiments and analyzed studying the structure-function relationship. Zebra results are provided in two ways - (1) as a single all-in-one parsable text file and (2) as PyMol sessions with structural representation of SSPs. Zebra web server is available at http://biokinet.belozersky.msu.ru/zebra .

The TOPCONS web server for consensus prediction of membrane protein topology and signal peptides.

PubMed

Tsirigos, Konstantinos D; Peters, Christoph; Shu, Nanjiang; Käll, Lukas; Elofsson, Arne

2015-07-01

TOPCONS (http://topcons.net/) is a widely used web server for consensus prediction of membrane protein topology. We hereby present a major update to the server, with some substantial improvements, including the following: (i) TOPCONS can now efficiently separate signal peptides from transmembrane regions. (ii) The server can now differentiate more successfully between globular and membrane proteins. (iii) The server now is even slightly faster, although a much larger database is used to generate the multiple sequence alignments. For most proteins, the final prediction is produced in a matter of seconds. (iv) The user-friendly interface is retained, with the additional feature of submitting batch files and accessing the server programmatically using standard interfaces, making it thus ideal for proteome-wide analyses. Indicatively, the user can now scan the entire human proteome in a few days. (v) For proteins with homology to a known 3D structure, the homology-inferred topology is also displayed. (vi) Finally, the combination of methods currently implemented achieves an overall increase in performance by 4% as compared to the currently available best-scoring methods and TOPCONS is the only method that can identify signal peptides and still maintain a state-of-the-art performance in topology predictions. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Dimensional flow in discrete quantum geometries

NASA Astrophysics Data System (ADS)

Calcagni, Gianluca; Oriti, Daniele; Thürigen, Johannes

2015-04-01

In various theories of quantum gravity, one observes a change in the spectral dimension from the topological spatial dimension d at large length scales to some smaller value at small, Planckian scales. While the origin of such a flow is well understood in continuum approaches, in theories built on discrete structures a firm control of the underlying mechanism is still missing. We shed some light on the issue by presenting a particular class of quantum geometries with a flow in the spectral dimension, given by superpositions of states defined on regular complexes. For particular superposition coefficients parametrized by a real number 0 <α

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database.

PubMed

Wang, Xia; Shen, Yihang; Wang, Shiwei; Li, Shiliang; Zhang, Weilin; Liu, Xiaofeng; Lai, Luhua; Pei, Jianfeng; Li, Honglin

2017-07-03

The PharmMapper online tool is a web server for potential drug target identification by reversed pharmacophore matching the query compound against an in-house pharmacophore model database. The original version of PharmMapper includes more than 7000 target pharmacophores derived from complex crystal structures with corresponding protein target annotations. In this article, we present a new version of the PharmMapper web server, of which the backend pharmacophore database is six times larger than the earlier one, with a total of 23 236 proteins covering 16 159 druggable pharmacophore models and 51 431 ligandable pharmacophore models. The expanded target data cover 450 indications and 4800 molecular functions compared to 110 indications and 349 molecular functions in our last update. In addition, the new web server is united with the statistically meaningful ranking of the identified drug targets, which is achieved through the use of standard scores. It also features an improved user interface. The proposed web server is freely available at http://lilab.ecust.edu.cn/pharmmapper/. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

SCit: web tools for protein side chain conformation analysis

PubMed Central

Gautier, R.; Camproux, A.-C.; Tufféry, P.

2004-01-01

SCit is a web server providing services for protein side chain conformation analysis and side chain positioning. Specific services use the dependence of the side chain conformations on the local backbone conformation, which is described using a structural alphabet that describes the conformation of fragments of four-residue length in a limited library of structural prototypes. Based on this concept, SCit uses sets of rotameric conformations dependent on the local backbone conformation of each protein for side chain positioning and the identification of side chains with unlikely conformations. The SCit web server is accessible at http://bioserv.rpbs.jussieu.fr/SCit. PMID:15215438

Standard Port-Visit Cost Forecasting Model for U.S. Navy Husbanding Contracts

DTIC Science & Technology

2009-12-01

Protocol (HTTP) server.35 2. MySQL . An open-source database.36 3. PHP . A common scripting language used for Web development.37 E. IMPLEMENTATION OF...Inc. (2009). MySQL Community Server (Version 5.1) [Software]. Available from http://dev.mysql.com/downloads/ 37 The PHP Group (2009). PHP (Version...Logistics Services MySQL My Structured Query Language NAVSUP Navy Supply Systems Command NC Non-Contract Items NPS Naval Postgraduate

Process Integrated Mechanism for Human-Computer Collaboration and Coordination

DTIC Science & Technology

2012-09-12

system we implemented the TAFLib library that provides the communication with TAF . The data received from the TAF server is collected in a data structure...send new commands and flight plans for the UAVs to the TAF server. Test scenarios Several scenarios have been implemented to test and prove our...areas. Shooting Enemies The basic scenario proved the successful integration of PIM and the TAF simulation environment. Subsequently we improved the CP

Template based protein structure modeling by global optimization in CASP11.

PubMed

Joo, Keehyoung; Joung, InSuk; Lee, Sun Young; Kim, Jong Yun; Cheng, Qianyi; Manavalan, Balachandran; Joung, Jong Young; Heo, Seungryong; Lee, Juyong; Nam, Mikyung; Lee, In-Ho; Lee, Sung Jong; Lee, Jooyoung

2016-09-01

For the template-based modeling (TBM) of CASP11 targets, we have developed three new protein modeling protocols (nns for server prediction and LEE and LEER for human prediction) by improving upon our previous CASP protocols (CASP7 through CASP10). We applied the powerful global optimization method of conformational space annealing to three stages of optimization, including multiple sequence-structure alignment, three-dimensional (3D) chain building, and side-chain remodeling. For more successful fold recognition, a new alignment method called CRFalign was developed. It can incorporate sensitive positional and environmental dependence in alignment scores as well as strong nonlinear correlations among various features. Modifications and adjustments were made to the form of the energy function and weight parameters pertaining to the chain building procedure. For the side-chain remodeling step, residue-type dependence was introduced to the cutoff value that determines the entry of a rotamer to the side-chain modeling library. The improved performance of the nns server method is attributed to successful fold recognition achieved by combining several methods including CRFalign and to the current modeling formulation that can incorporate native-like structural aspects present in multiple templates. The LEE protocol is identical to the nns one except that CASP11-released server models are used as templates. The success of LEE in utilizing CASP11 server models indicates that proper template screening and template clustering assisted by appropriate cluster ranking promises a new direction to enhance protein 3D modeling. Proteins 2016; 84(Suppl 1):221-232. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Quantum superposition at the half-metre scale.

PubMed

Kovachy, T; Asenbaum, P; Overstreet, C; Donnelly, C A; Dickerson, S M; Sugarbaker, A; Hogan, J M; Kasevich, M A

2015-12-24

The quantum superposition principle allows massive particles to be delocalized over distant positions. Though quantum mechanics has proved adept at describing the microscopic world, quantum superposition runs counter to intuitive conceptions of reality and locality when extended to the macroscopic scale, as exemplified by the thought experiment of Schrödinger's cat. Matter-wave interferometers, which split and recombine wave packets in order to observe interference, provide a way to probe the superposition principle on macroscopic scales and explore the transition to classical physics. In such experiments, large wave-packet separation is impeded by the need for long interaction times and large momentum beam splitters, which cause susceptibility to dephasing and decoherence. Here we use light-pulse atom interferometry to realize quantum interference with wave packets separated by up to 54 centimetres on a timescale of 1 second. These results push quantum superposition into a new macroscopic regime, demonstrating that quantum superposition remains possible at the distances and timescales of everyday life. The sub-nanokelvin temperatures of the atoms and a compensation of transverse optical forces enable a large separation while maintaining an interference contrast of 28 per cent. In addition to testing the superposition principle in a new regime, large quantum superposition states are vital to exploring gravity with atom interferometers in greater detail. We anticipate that these states could be used to increase sensitivity in tests of the equivalence principle, measure the gravitational Aharonov-Bohm effect, and eventually detect gravitational waves and phase shifts associated with general relativity.

The ClusPro web server for protein-protein docking

PubMed Central

Kozakov, Dima; Hall, David R.; Xia, Bing; Porter, Kathryn A.; Padhorny, Dzmitry; Yueh, Christine; Beglov, Dmitri; Vajda, Sandor

2017-01-01

The ClusPro server (https://cluspro.org) is a widely used tool for protein-protein docking. The server provides a simple home page for basic use, requiring only two files in Protein Data Bank format. However, ClusPro also offers a number of advanced options to modify the search that include the removal of unstructured protein regions, applying attraction or repulsion, accounting for pairwise distance restraints, constructing homo-multimers, considering small angle X-ray scattering (SAXS) data, and finding heparin binding sites. Six different energy functions can be used depending on the type of proteins. Docking with each energy parameter set results in ten models defined by centers of highly populated clusters of low energy docked structures. This protocol describes the use of the various options, the construction of auxiliary restraints files, the selection of the energy parameters, and the analysis of the results. Although the server is heavily used, runs are generally completed in < 4 hours. PMID:28079879

pyDockWEB: a web server for rigid-body protein-protein docking using electrostatics and desolvation scoring.

PubMed

Jiménez-García, Brian; Pons, Carles; Fernández-Recio, Juan

2013-07-01

pyDockWEB is a web server for the rigid-body docking prediction of protein-protein complex structures using a new version of the pyDock scoring algorithm. We use here a new custom parallel FTDock implementation, with adjusted grid size for optimal FFT calculations, and a new version of pyDock, which dramatically speeds up calculations while keeping the same predictive accuracy. Given the 3D coordinates of two interacting proteins, pyDockWEB returns the best docking orientations as scored mainly by electrostatics and desolvation energy. The server does not require registration by the user and is freely accessible for academics at http://life.bsc.es/servlet/pydock. Supplementary data are available at Bioinformatics online.

PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures.

PubMed

Andrejasic, Miha; Praaenikar, Jure; Turk, Dusan

2008-11-01

The number and variety of macromolecular structures in complex with ;hetero' ligands is growing. The need for rapid delivery of correct geometric parameters for their refinement, which is often crucial for understanding the biological relevance of the structure, is growing correspondingly. The current standard for describing protein structures is the Engh-Huber parameter set. It is an expert data set resulting from selection and analysis of the crystal structures gathered in the Cambridge Structural Database (CSD). Clearly, such a manual approach cannot be applied to the vast and ever-growing number of chemical compounds. Therefore, a database, named PURY, of geometric parameters of chemical compounds has been developed, together with a server that accesses it. PURY is a compilation of the whole CSD. It contains lists of atom classes and bonds connecting them, as well as angle, chirality, planarity and conformation parameters. The current compilation is based on CSD 5.28 and contains 1978 atom classes and 32,702 bonding, 237,068 angle, 201,860 dihedral and 64,193 improper geometric restraints. Analysis has confirmed that the restraints from the PURY database are suitable for use in macromolecular crystal structure refinement and should be of value to the crystallographic community. The database can be accessed through the web server http://pury.ijs.si/, which creates topology and parameter files from deposited coordinates in suitable forms for the refinement programs MAIN, CNS and REFMAC. In the near future, the server will move to the CSD website http://pury.ccdc.cam.ac.uk/.

Local structures of the tetragonal Gd3 -VM and Gd3 -Li centers in perovskite fluorides

NASA Astrophysics Data System (ADS)

Zheng, W. C.

The zero-field splittings b20 of the tetragonal Gd3+-VM and Gd3+-Li+ centers for Gd3+ ions in fluoroperovskite crystals have been studied on the basis of the superposition model in which the value of t2

Inverse problems and coherence

NASA Astrophysics Data System (ADS)

Baltes, H. P.; Ferwerda, H. A.

1981-03-01

A summary of current inverse problems of statistical optics is presented together with a short guide to the pertinent review-type literature. The retrieval of structural information from the far-zone degree of coherence and the average intensity distribution of radiation scattered by a superposition of random and periodic scatterers is discussed.

Thermalization as an invisibility cloak for fragile quantum superpositions

NASA Astrophysics Data System (ADS)

Hahn, Walter; Fine, Boris V.

2017-07-01

We propose a method for protecting fragile quantum superpositions in many-particle systems from dephasing by external classical noise. We call superpositions "fragile" if dephasing occurs particularly fast, because the noise couples very differently to the superposed states. The method consists of letting a quantum superposition evolve under the internal thermalization dynamics of the system, followed by a time-reversal manipulation known as Loschmidt echo. The thermalization dynamics makes the superposed states almost indistinguishable during most of the above procedure. We validate the method by applying it to a cluster of spins ½.

Design and simulation of a superposition compound eye system based on hybrid diffractive-refractive lenses.

PubMed

Zhang, Shuqing; Zhou, Luyang; Xue, Changxi; Wang, Lei

2017-09-10

Compound eyes offer a promising field of miniaturized imaging systems. In one application of a compound eye, superposition of compound eye systems forms a composite image by superposing the images produced by different channels. The geometric configuration of superposition compound eye systems is achieved by three micro-lens arrays with different pitches and focal lengths. High resolution is indispensable for the practicability of superposition compound eye systems. In this paper, hybrid diffractive-refractive lenses are introduced into the design of a compound eye system for this purpose. With the help of ZEMAX, two superposition compound eye systems with and without hybrid diffractive-refractive lenses were separately designed. Then, we demonstrate the effectiveness of using a hybrid diffractive-refractive lens to improve the image quality.

GPCR & company: databases and servers for GPCRs and interacting partners.

PubMed

Kowalsman, Noga; Niv, Masha Y

2014-01-01

G-protein-coupled receptors (GPCRs) are a large superfamily of membrane receptors that are involved in a wide range of signaling pathways. To fulfill their tasks, GPCRs interact with a variety of partners, including small molecules, lipids and proteins. They are accompanied by different proteins during all phases of their life cycle. Therefore, GPCR interactions with their partners are of great interest in basic cell-signaling research and in drug discovery.Due to the rapid development of computers and internet communication, knowledge and data can be easily shared within the worldwide research community via freely available databases and servers. These provide an abundance of biological, chemical and pharmacological information.This chapter describes the available web resources for investigating GPCR interactions. We review about 40 freely available databases and servers, and provide a few sentences about the essence and the data they supply. For simplification, the databases and servers were grouped under the following topics: general GPCR-ligand interactions; particular families of GPCRs and their ligands; GPCR oligomerization; GPCR interactions with intracellular partners; and structural information on GPCRs. In conclusion, a multitude of useful tools are currently available. Summary tables are provided to ease navigation between the numerous and partially overlapping resources. Suggestions for future enhancements of the online tools include the addition of links from general to specialized databases and enabling usage of user-supplied template for GPCR structural modeling.

SITEHOUND-web: a server for ligand binding site identification in protein structures.

PubMed

Hernandez, Marylens; Ghersi, Dario; Sanchez, Roberto

2009-07-01

SITEHOUND-web (http://sitehound.sanchezlab.org) is a binding-site identification server powered by the SITEHOUND program. Given a protein structure in PDB format SITEHOUND-web will identify regions of the protein characterized by favorable interactions with a probe molecule. These regions correspond to putative ligand binding sites. Depending on the probe used in the calculation, sites with preference for different ligands will be identified. Currently, a carbon probe for identification of binding sites for drug-like molecules, and a phosphate probe for phosphorylated ligands (ATP, phoshopeptides, etc.) have been implemented. SITEHOUND-web will display the results in HTML pages including an interactive 3D representation of the protein structure and the putative sites using the Jmol java applet. Various downloadable data files are also provided for offline data analysis.

Investigation of the Fe{sup 3+} centers in perovskite KMgF{sub 3} through a combination of ab initio (density functional theory) and semi-empirical (superposition model) calculations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Emül, Y.; Department of Software Engineering, Cumhuriyet University, 58140 Sivas; Erbahar, D.

2015-08-14

Analyses of the local crystal and electronic structure in the vicinity of Fe{sup 3+} centers in perovskite KMgF{sub 3} crystal have been carried out in a comprehensive manner. A combination of density functional theory (DFT) and a semi-empirical superposition model (SPM) is used for a complete analysis of all Fe{sup 3+} centers in this study for the first time. Some quantitative information has been derived from the DFT calculations on both the electronic structure and the local geometry around Fe{sup 3+} centers. All of the trigonal (K-vacancy case, K-Li substitution case, and normal trigonal Fe{sup 3+} center case), FeF{sub 5}Omore » cluster, and tetragonal (Mg-vacancy and Mg-Li substitution cases) centers have been taken into account based on the previously suggested experimental and theoretical inferences. The collaboration between the experimental data and the results of both DFT and SPM calculations provides us to understand most probable structural model for Fe{sup 3+} centers in KMgF{sub 3}.« less

Towards Big Earth Data Analytics: The EarthServer Approach

NASA Astrophysics Data System (ADS)

Baumann, Peter

2013-04-01

Big Data in the Earth sciences, the Tera- to Exabyte archives, mostly are made up from coverage data whereby the term "coverage", according to ISO and OGC, is defined as the digital representation of some space-time varying phenomenon. Common examples include 1-D sensor timeseries, 2-D remote sensing imagery, 3D x/y/t image timeseries and x/y/z geology data, and 4-D x/y/z/t atmosphere and ocean data. Analytics on such data requires on-demand processing of sometimes significant complexity, such as getting the Fourier transform of satellite images. As network bandwidth limits prohibit transfer of such Big Data it is indispensable to devise protocols allowing clients to task flexible and fast processing on the server. The EarthServer initiative, funded by EU FP7 eInfrastructures, unites 11 partners from computer and earth sciences to establish Big Earth Data Analytics. One key ingredient is flexibility for users to ask what they want, not impeded and complicated by system internals. The EarthServer answer to this is to use high-level query languages; these have proven tremendously successful on tabular and XML data, and we extend them with a central geo data structure, multi-dimensional arrays. A second key ingredient is scalability. Without any doubt, scalability ultimately can only be achieved through parallelization. In the past, parallelizing code has been done at compile time and usually with manual intervention. The EarthServer approach is to perform a samentic-based dynamic distribution of queries fragments based on networks optimization and further criteria. The EarthServer platform is comprised by rasdaman, an Array DBMS enabling efficient storage and retrieval of any-size, any-type multi-dimensional raster data. In the project, rasdaman is being extended with several functionality and scalability features, including: support for irregular grids and general meshes; in-situ retrieval (evaluation of database queries on existing archive structures, avoiding data import and, hence, duplication); the aforementioned distributed query processing. Additionally, Web clients for multi-dimensional data visualization are being established. Client/server interfaces are strictly based on OGC and W3C standards, in particular the Web Coverage Processing Service (WCPS) which defines a high-level raster query language. We present the EarthServer project with its vision and approaches, relate it to the current state of standardization, and demonstrate it by way of large-scale data centers and their services using rasdaman.

The Live Access Server - A Web-Services Framework for Earth Science Data

NASA Astrophysics Data System (ADS)

Schweitzer, R.; Hankin, S. C.; Callahan, J. S.; O'Brien, K.; Manke, A.; Wang, X. Y.

2005-12-01

The Live Access Server (LAS) is a general purpose Web-server for delivering services related to geo-science data sets. Data providers can use the LAS architecture to build custom Web interfaces to their scientific data. Users and client programs can then access the LAS site to search the provider's on-line data holdings, make plots of data, create sub-sets in a variety of formats, compare data sets and perform analysis on the data. The Live Access server software has continued to evolve by expanding the types of data (in-situ observations and curvilinear grids) it can serve and by taking advantages of advances in software infrastructure both in the earth sciences community (THREDDS, the GrADS Data Server, the Anagram framework and Java netCDF 2.2) and in the Web community (Java Servlet and the Apache Jakarta frameworks). This presentation will explore the continued evolution of the LAS architecture towards a complete Web-services-based framework. Additionally, we will discuss the redesign and modernization of some of the support tools available to LAS installers. Soon after the initial implementation, the LAS architecture was redesigned to separate the components that are responsible for the user interaction (the User Interface Server) from the components that are responsible for interacting with the data and producing the output requested by the user (the Product Server). During this redesign, we changed the implementation of the User Interface Server from CGI and JavaScript to the Java Servlet specification using Apache Jakarta Velocity backed by a database store for holding the user interface widget components. The User Interface server is now quite flexible and highly configurable because we modernized the components used for the implementation. Meanwhile, the implementation of the Product Server has remained a Perl CGI-based system. Clearly, the time has come to modernize this part of the LAS architecture. Before undertaking such a modernization it is important to understand what we hope to gain. Specifically we would like to make it even easier to add new output products into our core system based on the Ferret analysis and visualization package. By carefully factoring the tasks needed to create a product we will be able to create new products simply by adding a description of the product into the configuration and by writing the Ferret script needed to create the product. No code will need to be added to the Product Server to bring the new product on-line. The new architecture should be faster at extracting and processing configuration information needed to address each request. Finally, the new Product Server architecture should make it even easier to pass specialized configuration information to the Product Server to deal with unanticipated special data structures or processing requirements.

Test-bed for the remote health monitoring system for bridge structures using FBG sensors

NASA Astrophysics Data System (ADS)

Lee, Chin-Hyung; Park, Ki-Tae; Joo, Bong-Chul; Hwang, Yoon-Koog

2009-05-01

This paper reports on test-bed for the long-term health monitoring system for bridge structures employing fiber Bragg grating (FBG) sensors, which is remotely accessible via the web, to provide real-time quantitative information on a bridge's response to live loading and environmental changes, and fast prediction of the structure's integrity. The sensors are attached on several locations of the structure and connected to a data acquisition system permanently installed onsite. The system can be accessed through remote communication using an optical cable network, through which the evaluation of the bridge behavior under live loading can be allowed at place far away from the field. Live structural data are transmitted continuously to the server computer at the central office. The server computer is connected securely to the internet, where data can be retrieved, processed and stored for the remote web-based health monitoring. Test-bed revealed that the remote health monitoring technology will enable practical, cost-effective, and reliable condition assessment and maintenance of bridge structures.

RepeatsDB-lite: a web server for unit annotation of tandem repeat proteins.

PubMed

Hirsh, Layla; Paladin, Lisanna; Piovesan, Damiano; Tosatto, Silvio C E

2018-05-09

RepeatsDB-lite (http://protein.bio.unipd.it/repeatsdb-lite) is a web server for the prediction of repetitive structural elements and units in tandem repeat (TR) proteins. TRs are a widespread but poorly annotated class of non-globular proteins carrying heterogeneous functions. RepeatsDB-lite extends the prediction to all TR types and strongly improves the performance both in terms of computational time and accuracy over previous methods, with precision above 95% for solenoid structures. The algorithm exploits an improved TR unit library derived from the RepeatsDB database to perform an iterative structural search and assignment. The web interface provides tools for analyzing the evolutionary relationships between units and manually refine the prediction by changing unit positions and protein classification. An all-against-all structure-based sequence similarity matrix is calculated and visualized in real-time for every user edit. Reviewed predictions can be submitted to RepeatsDB for review and inclusion.

Novel Approach to Analyzing MFE of Noncoding RNA Sequences

PubMed Central

George, Tina P.; Thomas, Tessamma

2016-01-01

Genomic studies have become noncoding RNA (ncRNA) centric after the study of different genomes provided enormous information on ncRNA over the past decades. The function of ncRNA is decided by its secondary structure, and across organisms, the secondary structure is more conserved than the sequence itself. In this study, the optimal secondary structure or the minimum free energy (MFE) structure of ncRNA was found based on the thermodynamic nearest neighbor model. MFE of over 2600 ncRNA sequences was analyzed in view of its signal properties. Mathematical models linking MFE to the signal properties were found for each of the four classes of ncRNA analyzed. MFE values computed with the proposed models were in concordance with those obtained with the standard web servers. A total of 95% of the sequences analyzed had deviation of MFE values within ±15% relative to those obtained from standard web servers. PMID:27695341

Novel Approach to Analyzing MFE of Noncoding RNA Sequences.

PubMed

George, Tina P; Thomas, Tessamma

2016-01-01

Genomic studies have become noncoding RNA (ncRNA) centric after the study of different genomes provided enormous information on ncRNA over the past decades. The function of ncRNA is decided by its secondary structure, and across organisms, the secondary structure is more conserved than the sequence itself. In this study, the optimal secondary structure or the minimum free energy (MFE) structure of ncRNA was found based on the thermodynamic nearest neighbor model. MFE of over 2600 ncRNA sequences was analyzed in view of its signal properties. Mathematical models linking MFE to the signal properties were found for each of the four classes of ncRNA analyzed. MFE values computed with the proposed models were in concordance with those obtained with the standard web servers. A total of 95% of the sequences analyzed had deviation of MFE values within ±15% relative to those obtained from standard web servers.

RNAPattMatch: a web server for RNA sequence/structure motif detection based on pattern matching with flexible gaps

PubMed Central

Drory Retwitzer, Matan; Polishchuk, Maya; Churkin, Elena; Kifer, Ilona; Yakhini, Zohar; Barash, Danny

2015-01-01

Searching for RNA sequence-structure patterns is becoming an essential tool for RNA practitioners. Novel discoveries of regulatory non-coding RNAs in targeted organisms and the motivation to find them across a wide range of organisms have prompted the use of computational RNA pattern matching as an enhancement to sequence similarity. State-of-the-art programs differ by the flexibility of patterns allowed as queries and by their simplicity of use. In particular—no existing method is available as a user-friendly web server. A general program that searches for RNA sequence-structure patterns is RNA Structator. However, it is not available as a web server and does not provide the option to allow flexible gap pattern representation with an upper bound of the gap length being specified at any position in the sequence. Here, we introduce RNAPattMatch, a web-based application that is user friendly and makes sequence/structure RNA queries accessible to practitioners of various background and proficiency. It also extends RNA Structator and allows a more flexible variable gaps representation, in addition to analysis of results using energy minimization methods. RNAPattMatch service is available at http://www.cs.bgu.ac.il/rnapattmatch. A standalone version of the search tool is also available to download at the site. PMID:25940619

Engineering Proteins for Thermostability with iRDP Web Server

PubMed Central

Ghanate, Avinash; Ramasamy, Sureshkumar; Suresh, C. G.

2015-01-01

Engineering protein molecules with desired structure and biological functions has been an elusive goal. Development of industrially viable proteins with improved properties such as stability, catalytic activity and altered specificity by modifying the structure of an existing protein has widely been targeted through rational protein engineering. Although a range of factors contributing to thermal stability have been identified and widely researched, the in silico implementation of these as strategies directed towards enhancement of protein stability has not yet been explored extensively. A wide range of structural analysis tools is currently available for in silico protein engineering. However these tools concentrate on only a limited number of factors or individual protein structures, resulting in cumbersome and time-consuming analysis. The iRDP web server presented here provides a unified platform comprising of iCAPS, iStability and iMutants modules. Each module addresses different facets of effective rational engineering of proteins aiming towards enhanced stability. While iCAPS aids in selection of target protein based on factors contributing to structural stability, iStability uniquely offers in silico implementation of known thermostabilization strategies in proteins for identification and stability prediction of potential stabilizing mutation sites. iMutants aims to assess mutants based on changes in local interaction network and degree of residue conservation at the mutation sites. Each module was validated using an extensively diverse dataset. The server is freely accessible at http://irdp.ncl.res.in and has no login requirements. PMID:26436543

Engineering Proteins for Thermostability with iRDP Web Server.

PubMed

Panigrahi, Priyabrata; Sule, Manas; Ghanate, Avinash; Ramasamy, Sureshkumar; Suresh, C G

2015-01-01

Engineering protein molecules with desired structure and biological functions has been an elusive goal. Development of industrially viable proteins with improved properties such as stability, catalytic activity and altered specificity by modifying the structure of an existing protein has widely been targeted through rational protein engineering. Although a range of factors contributing to thermal stability have been identified and widely researched, the in silico implementation of these as strategies directed towards enhancement of protein stability has not yet been explored extensively. A wide range of structural analysis tools is currently available for in silico protein engineering. However these tools concentrate on only a limited number of factors or individual protein structures, resulting in cumbersome and time-consuming analysis. The iRDP web server presented here provides a unified platform comprising of iCAPS, iStability and iMutants modules. Each module addresses different facets of effective rational engineering of proteins aiming towards enhanced stability. While iCAPS aids in selection of target protein based on factors contributing to structural stability, iStability uniquely offers in silico implementation of known thermostabilization strategies in proteins for identification and stability prediction of potential stabilizing mutation sites. iMutants aims to assess mutants based on changes in local interaction network and degree of residue conservation at the mutation sites. Each module was validated using an extensively diverse dataset. The server is freely accessible at http://irdp.ncl.res.in and has no login requirements.

GPCR-SSFE 2.0-a fragment-based molecular modeling web tool for Class A G-protein coupled receptors.

PubMed

Worth, Catherine L; Kreuchwig, Franziska; Tiemann, Johanna K S; Kreuchwig, Annika; Ritschel, Michele; Kleinau, Gunnar; Hildebrand, Peter W; Krause, Gerd

2017-07-03

G-protein coupled receptors (GPCRs) are key players in signal transduction and therefore a large proportion of pharmaceutical drugs target these receptors. Structural data of GPCRs are sparse yet important for elucidating the molecular basis of GPCR-related diseases and for performing structure-based drug design. To ameliorate this problem, GPCR-SSFE 2.0 (http://www.ssfa-7tmr.de/ssfe2/), an intuitive web server dedicated to providing three-dimensional Class A GPCR homology models has been developed. The updated web server includes 27 inactive template structures and incorporates various new functionalities. Uniquely, it uses a fingerprint correlation scoring strategy for identifying the optimal templates, which we demonstrate captures structural features that sequence similarity alone is unable to do. Template selection is carried out separately for each helix, allowing both single-template models and fragment-based models to be built. Additionally, GPCR-SSFE 2.0 stores a comprehensive set of pre-calculated and downloadable homology models and also incorporates interactive loop modeling using the tool SL2, allowing knowledge-based input by the user to guide the selection process. For visual analysis, the NGL viewer is embedded into the result pages. Finally, blind-testing using two recently published structures shows that GPCR-SSFE 2.0 performs comparably or better than other state-of-the art GPCR modeling web servers. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Non-classical State via Superposition of Two Opposite Coherent States

NASA Astrophysics Data System (ADS)

Ren, Gang; Du, Jian-ming; Yu, Hai-jun

2018-04-01

We study the non-classical properties of the states generated by superpositions of two opposite coherent states with the arbitrary relative phase factors. We show that the relative phase factors plays an important role in these superpositions. We demonstrate this result by discussing their squeezing properties, quantum statistical properties and fidelity in principle.

Ultrafast creation of large Schrödinger cat states of an atom.

PubMed

Johnson, K G; Wong-Campos, J D; Neyenhuis, B; Mizrahi, J; Monroe, C

2017-09-26

Mesoscopic quantum superpositions, or Schrödinger cat states, are widely studied for fundamental investigations of quantum measurement and decoherence as well as applications in sensing and quantum information science. The generation and maintenance of such states relies upon a balance between efficient external coherent control of the system and sufficient isolation from the environment. Here we create a variety of cat states of a single trapped atom's motion in a harmonic oscillator using ultrafast laser pulses. These pulses produce high fidelity impulsive forces that separate the atom into widely separated positions, without restrictions that typically limit the speed of the interaction or the size and complexity of the resulting motional superposition. This allows us to quickly generate and measure cat states larger than previously achieved in a harmonic oscillator, and create complex multi-component superposition states in atoms.Generation of mesoscopic quantum superpositions requires both reliable coherent control and isolation from the environment. Here, the authors succeed in creating a variety of cat states of a single trapped atom, mapping spin superpositions into spatial superpositions using ultrafast laser pulses.

EarthServer: Cross-Disciplinary Earth Science Through Data Cube Analytics

NASA Astrophysics Data System (ADS)

Baumann, P.; Rossi, A. P.

2016-12-01

The unprecedented increase of imagery, in-situ measurements, and simulation data produced by Earth (and Planetary) Science observations missions bears a rich, yet not leveraged potential for getting insights from integrating such diverse datasets and transform scientific questions into actual queries to data, formulated in a standardized way.The intercontinental EarthServer [1] initiative is demonstrating new directions for flexible, scalable Earth Science services based on innovative NoSQL technology. Researchers from Europe, the US and Australia have teamed up to rigorously implement the concept of the datacube. Such a datacube may have spatial and temporal dimensions (such as a satellite image time series) and may unite an unlimited number of scenes. Independently from whatever efficient data structuring a server network may perform internally, users (scientist, planners, decision makers) will always see just a few datacubes they can slice and dice.EarthServer has established client [2] and server technology for such spatio-temporal datacubes. The underlying scalable array engine, rasdaman [3,4], enables direct interaction, including 3-D visualization, common EO data processing, and general analytics. Services exclusively rely on the open OGC "Big Geo Data" standards suite, the Web Coverage Service (WCS). Conversely, EarthServer has shaped and advanced WCS based on the experience gained. The first phase of EarthServer has advanced scalable array database technology into 150+ TB services. Currently, Petabyte datacubes are being built for ad-hoc and cross-disciplinary querying, e.g. using climate, Earth observation and ocean data.We will present the EarthServer approach, its impact on OGC / ISO / INSPIRE standardization, and its platform technology, rasdaman.References: [1] Baumann, et al. (2015) DOI: 10.1080/17538947.2014.1003106 [2] Hogan, P., (2011) NASA World Wind, Proceedings of the 2nd International Conference on Computing for Geospatial Research & Applications ACM. [3] Baumann, Peter, et al. (2014) In Proc. 10th ICDM, 194-201. [4] Dumitru, A. et al. (2014) In Proc ACM SIGMOD Workshop on Data Analytics in the Cloud (DanaC'2014), 1-4.

NMRe: a web server for NMR protein structure refinement with high-quality structure validation scores.

PubMed

Ryu, Hyojung; Lim, GyuTae; Sung, Bong Hyun; Lee, Jinhyuk

2016-02-15

Protein structure refinement is a necessary step for the study of protein function. In particular, some nuclear magnetic resonance (NMR) structures are of lower quality than X-ray crystallographic structures. Here, we present NMRe, a web-based server for NMR structure refinement. The previously developed knowledge-based energy function STAP (Statistical Torsion Angle Potential) was used for NMRe refinement. With STAP, NMRe provides two refinement protocols using two types of distance restraints. If a user provides NOE (Nuclear Overhauser Effect) data, the refinement is performed with the NOE distance restraints as a conventional NMR structure refinement. Additionally, NMRe generates NOE-like distance restraints based on the inter-hydrogen distances derived from the input structure. The efficiency of NMRe refinement was validated on 20 NMR structures. Most of the quality assessment scores of the refined NMR structures were better than those of the original structures. The refinement results are provided as a three-dimensional structure view, a secondary structure scheme, and numerical and graphical structure validation scores. NMRe is available at http://psb.kobic.re.kr/nmre/. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

HPEPDOCK: a web server for blind peptide-protein docking based on a hierarchical algorithm.

PubMed

Zhou, Pei; Jin, Bowen; Li, Hao; Huang, Sheng-You

2018-05-09

Protein-peptide interactions are crucial in many cellular functions. Therefore, determining the structure of protein-peptide complexes is important for understanding the molecular mechanism of related biological processes and developing peptide drugs. HPEPDOCK is a novel web server for blind protein-peptide docking through a hierarchical algorithm. Instead of running lengthy simulations to refine peptide conformations, HPEPDOCK considers the peptide flexibility through an ensemble of peptide conformations generated by our MODPEP program. For blind global peptide docking, HPEPDOCK obtained a success rate of 33.3% in binding mode prediction on a benchmark of 57 unbound cases when the top 10 models were considered, compared to 21.1% for pepATTRACT server. HPEPDOCK also performed well in docking against homology models and obtained a success rate of 29.8% within top 10 predictions. For local peptide docking, HPEPDOCK achieved a high success rate of 72.6% on a benchmark of 62 unbound cases within top 10 predictions, compared to 45.2% for HADDOCK peptide protocol. Our HPEPDOCK server is computationally efficient and consumed an average of 29.8 mins for a global peptide docking job and 14.2 mins for a local peptide docking job. The HPEPDOCK web server is available at http://huanglab.phys.hust.edu.cn/hpepdock/.

Methodology to model the energy and greenhouse gas emissions of electronic software distributions.

PubMed

Williams, Daniel R; Tang, Yinshan

2012-01-17

A new electronic software distribution (ESD) life cycle analysis (LCA) methodology and model structure were constructed to calculate energy consumption and greenhouse gas (GHG) emissions. In order to counteract the use of high level, top-down modeling efforts, and to increase result accuracy, a focus upon device details and data routes was taken. In order to compare ESD to a relevant physical distribution alternative, physical model boundaries and variables were described. The methodology was compiled from the analysis and operational data of a major online store which provides ESD and physical distribution options. The ESD method included the calculation of power consumption of data center server and networking devices. An in-depth method to calculate server efficiency and utilization was also included to account for virtualization and server efficiency features. Internet transfer power consumption was analyzed taking into account the number of data hops and networking devices used. The power consumed by online browsing and downloading was also factored into the model. The embedded CO(2)e of server and networking devices was proportioned to each ESD process. Three U.K.-based ESD scenarios were analyzed using the model which revealed potential CO(2)e savings of 83% when ESD was used over physical distribution. Results also highlighted the importance of server efficiency and utilization methods.

Black Sea GIS developed in MHI

NASA Astrophysics Data System (ADS)

Zhuk, E.; Khaliulin, A.; Zodiatis, G.; Nikolaidis, A.; Isaeva, E.

2016-08-01

The work aims at creating the Black Sea geoinformation system (GIS) and complementing it with a model bank. The software for data access and visualization was developed using client server architecture. A map service based on MapServer and MySQL data management system were chosen for the Black Sea GIS. Php-modules and python-scripts are used to provide data access, processing, and exchange between the client application and the server. According to the basic data types, the module structure of GIS was developed. Each type of data is matched to a module which allows selection and visualization of the data. At present, a GIS complement with a model bank (the models build in to the GIS) and users' models (programs launched on users' PCs but receiving and displaying data via GIS) is developed.

Practical purification scheme for decohered coherent-state superpositions via partial homodyne detection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuki, Shigenari; Department of Electronics and Electrical Engineering, Keio University, 3-14-1, Hiyoshi, Kohoku-ku, Yokohama, 223-8522; Takeoka, Masahiro

2006-04-15

We present a simple protocol to purify a coherent-state superposition that has undergone a linear lossy channel. The scheme constitutes only a single beam splitter and a homodyne detector, and thus is experimentally feasible. In practice, a superposition of coherent states is transformed into a classical mixture of coherent states by linear loss, which is usually the dominant decoherence mechanism in optical systems. We also address the possibility of producing a larger amplitude superposition state from decohered states, and show that in most cases the decoherence of the states are amplified along with the amplitude.

The principle of superposition and its application in ground-water hydraulics

USGS Publications Warehouse

Reilly, Thomas E.; Franke, O. Lehn; Bennett, Gordon D.

1987-01-01

The principle of superposition, a powerful mathematical technique for analyzing certain types of complex problems in many areas of science and technology, has important applications in ground-water hydraulics and modeling of ground-water systems. The principle of superposition states that problem solutions can be added together to obtain composite solutions. This principle applies to linear systems governed by linear differential equations. This report introduces the principle of superposition as it applies to ground-water hydrology and provides background information, discussion, illustrative problems with solutions, and problems to be solved by the reader.

The principle of superposition and its application in ground-water hydraulics

USGS Publications Warehouse

Reilly, T.E.; Franke, O.L.; Bennett, G.D.

1984-01-01

The principle of superposition, a powerful methematical technique for analyzing certain types of complex problems in many areas of science and technology, has important application in ground-water hydraulics and modeling of ground-water systems. The principle of superposition states that solutions to individual problems can be added together to obtain solutions to complex problems. This principle applies to linear systems governed by linear differential equations. This report introduces the principle of superposition as it applies to groundwater hydrology and provides background information, discussion, illustrative problems with solutions, and problems to be solved by the reader. (USGS)

Risk Assessment of the Naval Postgraduate School Gigabit Network

DTIC Science & Technology

2004-09-01

Management Server (1) • Ras Server (1) • Remedy Server (1) • Samba Server(2) • SQL Servers (3) • Web Servers (3) • WINS Server (1) • Library...Server Bob Sharp INCA Windows 2000 Advanced Server NPGS Landesk SQL 2000 Alan Pires eagle Microsoft Windows 2000 Advanced Server EWS NPGS Landesk...Advanced Server Special Projects NPGS SQL Alan Pires MC01BDB Microsoft Windows 2000 Advanced Server Special Projects NPGS SQL 2000 Alan Pires

3D-SURFER 2.0: web platform for real-time search and characterization of protein surfaces.

PubMed

Xiong, Yi; Esquivel-Rodriguez, Juan; Sael, Lee; Kihara, Daisuke

2014-01-01

The increasing number of uncharacterized protein structures necessitates the development of computational approaches for function annotation using the protein tertiary structures. Protein structure database search is the basis of any structure-based functional elucidation of proteins. 3D-SURFER is a web platform for real-time protein surface comparison of a given protein structure against the entire PDB using 3D Zernike descriptors. It can smoothly navigate the protein structure space in real-time from one query structure to another. A major new feature of Release 2.0 is the ability to compare the protein surface of a single chain, a single domain, or a single complex against databases of protein chains, domains, complexes, or a combination of all three in the latest PDB. Additionally, two types of protein structures can now be compared: all-atom-surface and backbone-atom-surface. The server can also accept a batch job for a large number of database searches. Pockets in protein surfaces can be identified by VisGrid and LIGSITE (csc) . The server is available at http://kiharalab.org/3d-surfer/.

Automated 3D structure composition for large RNAs

PubMed Central

Popenda, Mariusz; Szachniuk, Marta; Antczak, Maciej; Purzycka, Katarzyna J.; Lukasiak, Piotr; Bartol, Natalia; Blazewicz, Jacek; Adamiak, Ryszard W.

2012-01-01

Understanding the numerous functions that RNAs play in living cells depends critically on knowledge of their three-dimensional structure. Due to the difficulties in experimentally assessing structures of large RNAs, there is currently great demand for new high-resolution structure prediction methods. We present the novel method for the fully automated prediction of RNA 3D structures from a user-defined secondary structure. The concept is founded on the machine translation system. The translation engine operates on the RNA FRABASE database tailored to the dictionary relating the RNA secondary structure and tertiary structure elements. The translation algorithm is very fast. Initial 3D structure is composed in a range of seconds on a single processor. The method assures the prediction of large RNA 3D structures of high quality. Our approach needs neither structural templates nor RNA sequence alignment, required for comparative methods. This enables the building of unresolved yet native and artificial RNA structures. The method is implemented in a publicly available, user-friendly server RNAComposer. It works in an interactive mode and a batch mode. The batch mode is designed for large-scale modelling and accepts atomic distance restraints. Presently, the server is set to build RNA structures of up to 500 residues. PMID:22539264

IRaPPA: information retrieval based integration of biophysical models for protein assembly selection.

PubMed

Moal, Iain H; Barradas-Bautista, Didier; Jiménez-García, Brian; Torchala, Mieczyslaw; van der Velde, Arjan; Vreven, Thom; Weng, Zhiping; Bates, Paul A; Fernández-Recio, Juan

2017-06-15

In order to function, proteins frequently bind to one another and form 3D assemblies. Knowledge of the atomic details of these structures helps our understanding of how proteins work together, how mutations can lead to disease, and facilitates the designing of drugs which prevent or mimic the interaction. Atomic modeling of protein-protein interactions requires the selection of near-native structures from a set of docked poses based on their calculable properties. By considering this as an information retrieval problem, we have adapted methods developed for Internet search ranking and electoral voting into IRaPPA, a pipeline integrating biophysical properties. The approach enhances the identification of near-native structures when applied to four docking methods, resulting in a near-native appearing in the top 10 solutions for up to 50% of complexes benchmarked, and up to 70% in the top 100. IRaPPA has been implemented in the SwarmDock server ( http://bmm.crick.ac.uk/∼SwarmDock/ ), pyDock server ( http://life.bsc.es/pid/pydockrescoring/ ) and ZDOCK server ( http://zdock.umassmed.edu/ ), with code available on request. moal@ebi.ac.uk. Supplementary data are available at Bioinformatics online. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Automatic phylogenetic classification of bacterial beta-lactamase sequences including structural and antibiotic substrate preference information.

PubMed

Ma, Jianmin; Eisenhaber, Frank; Maurer-Stroh, Sebastian

2013-12-01

Beta lactams comprise the largest and still most effective group of antibiotics, but bacteria can gain resistance through different beta lactamases that can degrade these antibiotics. We developed a user friendly tree building web server that allows users to assign beta lactamase sequences to their respective molecular classes and subclasses. Further clinically relevant information includes if the gene is typically chromosomal or transferable through plasmids as well as listing the antibiotics which the most closely related reference sequences are known to target and cause resistance against. This web server can automatically build three phylogenetic trees: the first tree with closely related sequences from a Tachyon search against the NCBI nr database, the second tree with curated reference beta lactamase sequences, and the third tree built specifically from substrate binding pocket residues of the curated reference beta lactamase sequences. We show that the latter is better suited to recover antibiotic substrate assignments through nearest neighbor annotation transfer. The users can also choose to build a structural model for the query sequence and view the binding pocket residues of their query relative to other beta lactamases in the sequence alignment as well as in the 3D structure relative to bound antibiotics. This web server is freely available at http://blac.bii.a-star.edu.sg/.

The RING 2.0 web server for high quality residue interaction networks.

PubMed

Piovesan, Damiano; Minervini, Giovanni; Tosatto, Silvio C E

2016-07-08

Residue interaction networks (RINs) are an alternative way of representing protein structures where nodes are residues and arcs physico-chemical interactions. RINs have been extensively and successfully used for analysing mutation effects, protein folding, domain-domain communication and catalytic activity. Here we present RING 2.0, a new version of the RING software for the identification of covalent and non-covalent bonds in protein structures, including π-π stacking and π-cation interactions. RING 2.0 is extremely fast and generates both intra and inter-chain interactions including solvent and ligand atoms. The generated networks are very accurate and reliable thanks to a complex empirical re-parameterization of distance thresholds performed on the entire Protein Data Bank. By default, RING output is generated with optimal parameters but the web server provides an exhaustive interface to customize the calculation. The network can be visualized directly in the browser or in Cytoscape. Alternatively, the RING-Viz script for Pymol allows visualizing the interactions at atomic level in the structure. The web server and RING-Viz, together with an extensive help and tutorial, are available from URL: http://protein.bio.unipd.it/ring. © The Author(s) 2016. Published by Oxford University Press on behalf of Nucleic Acids Research.

NMSim web server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins.

PubMed

Krüger, Dennis M; Ahmed, Aqeel; Gohlke, Holger

2012-07-01

The NMSim web server implements a three-step approach for multiscale modeling of protein conformational changes. First, the protein structure is coarse-grained using the FIRST software. Second, a rigid cluster normal-mode analysis provides low-frequency normal modes. Third, these modes are used to extend the recently introduced idea of constrained geometric simulations by biasing backbone motions of the protein, whereas side chain motions are biased toward favorable rotamer states (NMSim). The generated structures are iteratively corrected regarding steric clashes and stereochemical constraint violations. The approach allows performing three simulation types: unbiased exploration of conformational space; pathway generation by a targeted simulation; and radius of gyration-guided simulation. On a data set of proteins with experimentally observed conformational changes, the NMSim approach has been shown to be a computationally efficient alternative to molecular dynamics simulations for conformational sampling of proteins. The generated conformations and pathways of conformational transitions can serve as input to docking approaches or more sophisticated sampling techniques. The web server output is a trajectory of generated conformations, Jmol representations of the coarse-graining and a subset of the trajectory and data plots of structural analyses. The NMSim webserver, accessible at http://www.nmsim.de, is free and open to all users with no login requirement.

Systematic Evaluation of Wajima Superposition (Steady-State Concentration to Mean Residence Time) in the Estimation of Human Intravenous Pharmacokinetic Profile.

PubMed

Lombardo, Franco; Berellini, Giuliano; Labonte, Laura R; Liang, Guiqing; Kim, Sean

2016-03-01

We present a systematic evaluation of the Wajima superpositioning method to estimate the human intravenous (i.v.) pharmacokinetic (PK) profile based on a set of 54 marketed drugs with diverse structure and range of physicochemical properties. We illustrate the use of average of "best methods" for the prediction of clearance (CL) and volume of distribution at steady state (VDss) as described in our earlier work (Lombardo F, Waters NJ, Argikar UA, et al. J Clin Pharmacol. 2013;53(2):178-191; Lombardo F, Waters NJ, Argikar UA, et al. J Clin Pharmacol. 2013;53(2):167-177). These methods provided much more accurate prediction of human PK parameters, yielding 88% and 70% of the prediction within 2-fold error for VDss and CL, respectively. The prediction of human i.v. profile using Wajima superpositioning of rat, dog, and monkey time-concentration profiles was tested against the observed human i.v. PK using fold error statistics. The results showed that 63% of the compounds yielded a geometric mean of fold error below 2-fold, and an additional 19% yielded a geometric mean of fold error between 2- and 3-fold, leaving only 18% of the compounds with a relatively poor prediction. Our results showed that good superposition was observed in any case, demonstrating the predictive value of the Wajima approach, and that the cause of poor prediction of human i.v. profile was mainly due to the poorly predicted CL value, while VDss prediction had a minor impact on the accuracy of human i.v. profile prediction. Copyright © 2016. Published by Elsevier Inc.

Teleportation of Unknown Superpositions of Collective Atomic Coherent States

NASA Astrophysics Data System (ADS)

Zheng, Shi-Biao

2001-06-01

We propose a scheme to teleport an unknown superposition of two atomic coherent states with different phases. Our scheme is based on resonant and dispersive atom-field interaction. Our scheme provides a possibility of teleporting macroscopic superposition states of many atoms first time. The project supported by National Natural Science Foundation of China under Grant No. 60008003

Student Ability to Distinguish between Superposition States and Mixed States in Quantum Mechanics

ERIC Educational Resources Information Center

Passante, Gina; Emigh, Paul J.; Shaffer, Peter S.

2015-01-01

Superposition gives rise to the probabilistic nature of quantum mechanics and is therefore one of the concepts at the heart of quantum mechanics. Although we have found that many students can successfully use the idea of superposition to calculate the probabilities of different measurement outcomes, they are often unable to identify the…

Nonclassical Properties of Q-Deformed Superposition Light Field State

NASA Technical Reports Server (NTRS)

Ren, Min; Shenggui, Wang; Ma, Aiqun; Jiang, Zhuohong

1996-01-01

In this paper, the squeezing effect, the bunching effect and the anti-bunching effect of the superposition light field state which involving q-deformation vacuum state and q-Glauber coherent state are studied, the controllable q-parameter of the squeezing effect, the bunching effect and the anti-bunching effect of q-deformed superposition light field state are obtained.

Quasicrystals and Quantum Computing

NASA Astrophysics Data System (ADS)

Berezin, Alexander A.

1997-03-01

In Quantum (Q) Computing qubits form Q-superpositions for macroscopic times. One scheme for ultra-fast (Q) computing can be based on quasicrystals. Ultrafast processing in Q-coherent structures (and the very existence of durable Q-superpositions) may be 'consequence' of presence of entire manifold of integer arithmetic (A0, aleph-naught of Georg Cantor) at any 4-point of space-time, furthermore, at any point of any multidimensional phase space of (any) N-particle Q-system. The latter, apart from quasicrystals, can include dispersed and/or diluted systems (Berezin, 1994). In such systems such alleged centrepieces of Q-Computing as ability for fast factorization of long integers can be processed by sheer virtue of the fact that entire infinite pattern of prime numbers is instantaneously available as 'free lunch' at any instant/point. Infinitely rich pattern of A0 (including pattern of primes and almost primes) acts as 'independent' physical effect which directly generates Q-dynamics (and physical world) 'out of nothing'. Thus Q-nonlocality can be ultimately based on instantaneous interconnectedness through ever- the-same structure of A0 ('Platonic field' of integers).

A numerical fragment basis approach to SCF calculations.

NASA Astrophysics Data System (ADS)

Hinde, Robert J.

1997-11-01

The counterpoise method is often used to correct for basis set superposition error in calculations of the electronic structure of bimolecular systems. One drawback of this approach is the need to specify a ``reference state'' for the system; for reactive systems, the choice of an unambiguous reference state may be difficult. An example is the reaction F^- + HCl arrow HF + Cl^-. Two obvious reference states for this reaction are F^- + HCl and HF + Cl^-; however, different counterpoise-corrected interaction energies are obtained using these two reference states. We outline a method for performing SCF calculations which employs numerical basis functions; this method attempts to eliminate basis set superposition errors in an a priori fashion. We test the proposed method on two one-dimensional, three-center systems and discuss the possibility of extending our approach to include electron correlation effects.

Numerical research on the lateral global buckling characteristics of a high temperature and pressure pipeline with two initial imperfections

PubMed Central

Liu, Wenbin; Liu, Aimin

2018-01-01

With the exploitation of offshore oil and gas gradually moving to deep water, higher temperature differences and pressure differences are applied to the pipeline system, making the global buckling of the pipeline more serious. For unburied deep-water pipelines, the lateral buckling is the major buckling form. The initial imperfections widely exist in the pipeline system due to manufacture defects or the influence of uneven seabed, and the distribution and geometry features of initial imperfections are random. They can be divided into two kinds based on shape: single-arch imperfections and double-arch imperfections. This paper analyzed the global buckling process of a pipeline with 2 initial imperfections by using a numerical simulation method and revealed how the ratio of the initial imperfection’s space length to the imperfection’s wavelength and the combination of imperfections affects the buckling process. The results show that a pipeline with 2 initial imperfections may suffer the superposition of global buckling. The growth ratios of buckling displacement, axial force and bending moment in the superposition zone are several times larger than no buckling superposition pipeline. The ratio of the initial imperfection’s space length to the imperfection’s wavelength decides whether a pipeline suffers buckling superposition. The potential failure point of pipeline exhibiting buckling superposition is as same as the no buckling superposition pipeline, but the failure risk of pipeline exhibiting buckling superposition is much higher. The shape and direction of two nearby imperfections also affects the failure risk of pipeline exhibiting global buckling superposition. The failure risk of pipeline with two double-arch imperfections is higher than pipeline with two single-arch imperfections. PMID:29554123

MetalS(3), a database-mining tool for the identification of structurally similar metal sites.

PubMed

Valasatava, Yana; Rosato, Antonio; Cavallaro, Gabriele; Andreini, Claudia

2014-08-01

We have developed a database search tool to identify metal sites having structural similarity to a query metal site structure within the MetalPDB database of minimal functional sites (MFSs) contained in metal-binding biological macromolecules. MFSs describe the local environment around the metal(s) independently of the larger context of the macromolecular structure. Such a local environment has a determinant role in tuning the chemical reactivity of the metal, ultimately contributing to the functional properties of the whole system. The database search tool, which we called MetalS(3) (Metal Sites Similarity Search), can be accessed through a Web interface at http://metalweb.cerm.unifi.it/tools/metals3/ . MetalS(3) uses a suitably adapted version of an algorithm that we previously developed to systematically compare the structure of the query metal site with each MFS in MetalPDB. For each MFS, the best superposition is kept. All these superpositions are then ranked according to the MetalS(3) scoring function and are presented to the user in tabular form. The user can interact with the output Web page to visualize the structural alignment or the sequence alignment derived from it. Options to filter the results are available. Test calculations show that the MetalS(3) output correlates well with expectations from protein homology considerations. Furthermore, we describe some usage scenarios that highlight the usefulness of MetalS(3) to obtain mechanistic and functional hints regardless of homology.

Testing the quantum superposition principle: matter waves and beyond

NASA Astrophysics Data System (ADS)

Ulbricht, Hendrik

2015-05-01

New technological developments allow to explore the quantum properties of very complex systems, bringing the question of whether also macroscopic systems share such features, within experimental reach. The interest in this question is increased by the fact that, on the theory side, many suggest that the quantum superposition principle is not exact, departures from it being the larger, the more macroscopic the system. Testing the superposition principle intrinsically also means to test suggested extensions of quantum theory, so-called collapse models. We will report on three new proposals to experimentally test the superposition principle with nanoparticle interferometry, optomechanical devices and by spectroscopic experiments in the frequency domain. We will also report on the status of optical levitation and cooling experiments with nanoparticles in our labs, towards an Earth bound matter-wave interferometer to test the superposition principle for a particle mass of one million amu (atomic mass unit).

GPU-Q-J, a fast method for calculating root mean square deviation (RMSD) after optimal superposition

PubMed Central

2011-01-01

Background Calculation of the root mean square deviation (RMSD) between the atomic coordinates of two optimally superposed structures is a basic component of structural comparison techniques. We describe a quaternion based method, GPU-Q-J, that is stable with single precision calculations and suitable for graphics processor units (GPUs). The application was implemented on an ATI 4770 graphics card in C/C++ and Brook+ in Linux where it was 260 to 760 times faster than existing unoptimized CPU methods. Source code is available from the Compbio website http://software.compbio.washington.edu/misc/downloads/st_gpu_fit/ or from the author LHH. Findings The Nutritious Rice for the World Project (NRW) on World Community Grid predicted de novo, the structures of over 62,000 small proteins and protein domains returning a total of 10 billion candidate structures. Clustering ensembles of structures on this scale requires calculation of large similarity matrices consisting of RMSDs between each pair of structures in the set. As a real-world test, we calculated the matrices for 6 different ensembles from NRW. The GPU method was 260 times faster that the fastest existing CPU based method and over 500 times faster than the method that had been previously used. Conclusions GPU-Q-J is a significant advance over previous CPU methods. It relieves a major bottleneck in the clustering of large numbers of structures for NRW. It also has applications in structure comparison methods that involve multiple superposition and RMSD determination steps, particularly when such methods are applied on a proteome and genome wide scale. PMID:21453553

KymoKnot: A web server and software package to identify and locate knots in trajectories of linear or circular polymers.

PubMed

Tubiana, Luca; Polles, Guido; Orlandini, Enzo; Micheletti, Cristian

2018-06-07

The KymoKnot software package and web server identifies and locates physical knots or proper knots in a series of polymer conformations. It is mainly intended as an analysis tool for trajectories of linear or circular polymers, but it can be used on single instances too, e.g. protein structures in PDB format. A key element of the software package is the so-called minimally interfering chain closure algorithm that is used to detect physical knots in open chains and to locate the knotted region in both open and closed chains. The web server offers a user-friendly graphical interface that identifies the knot type and highlights the knotted region on each frame of the trajectory, which the user can visualize interactively from various viewpoints. The dynamical evolution of the knotted region along the chain contour is presented as a kymograph. All data can be downloaded in text format. The KymoKnot package is licensed under the BSD 3-Clause licence. The server is publicly available at http://kymoknot.sissa.it/kymoknot/interactive.php .

Embedded controller for GEM detector readout system

NASA Astrophysics Data System (ADS)

Zabołotny, Wojciech M.; Byszuk, Adrian; Chernyshova, Maryna; Cieszewski, Radosław; Czarski, Tomasz; Dominik, Wojciech; Jakubowska, Katarzyna L.; Kasprowicz, Grzegorz; Poźniak, Krzysztof; Rzadkiewicz, Jacek; Scholz, Marek

2013-10-01

This paper describes the embedded controller used for the multichannel readout system for the GEM detector. The controller is based on the embedded Mini ITX mainboard, running the GNU/Linux operating system. The controller offers two interfaces to communicate with the FPGA based readout system. FPGA configuration and diagnostics is controlled via low speed USB based interface, while high-speed setup of the readout parameters and reception of the measured data is handled by the PCI Express (PCIe) interface. Hardware access is synchronized by the dedicated server written in C. Multiple clients may connect to this server via TCP/IP network, and different priority is assigned to individual clients. Specialized protocols have been implemented both for low level access on register level and for high level access with transfer of structured data with "msgpack" protocol. High level functionalities have been split between multiple TCP/IP servers for parallel operation. Status of the system may be checked, and basic maintenance may be performed via web interface, while the expert access is possible via SSH server. System was designed with reliability and flexibility in mind.

Quantum state engineering by a coherent superposition of photon subtraction and addition

NASA Astrophysics Data System (ADS)

Lee, Su-Yong; Nha, Hyunchul

2011-10-01

We study a coherent superposition tâ+r↠of field annihilation and creation operator acting on continuous variable systems and propose its application for quantum state engineering. We propose an experimental scheme to implement this elementary coherent operation and discuss its usefulness to produce an arbitrary superposition of number states involving up to two photons.

Comparison of linear and square superposition hardening models for the surface nanoindentation of ion-irradiated materials

NASA Astrophysics Data System (ADS)

Xiao, Xiazi; Yu, Long

2018-05-01

Linear and square superposition hardening models are compared for the surface nanoindentation of ion-irradiated materials. Hardening mechanisms of both dislocations and defects within the plasticity affected region (PAR) are considered. Four sets of experimental data for ion-irradiated materials are adopted to compare with theoretical results of the two hardening models. It is indicated that both models describe experimental data equally well when the PAR is within the irradiated layer; whereas, when the PAR is beyond the irradiated region, the square superposition hardening model performs better. Therefore, the square superposition model is recommended to characterize the hardening behavior of ion-irradiated materials.

Web-based health services and clinical decision support.

PubMed

Jegelevicius, Darius; Marozas, Vaidotas; Lukosevicius, Arunas; Patasius, Martynas

2004-01-01

The purpose of this study was the development of a Web-based e-health service for comprehensive assistance and clinical decision support. The service structure consists of a Web server, a PHP-based Web interface linked to a clinical SQL database, Java applets for interactive manipulation and visualization of signals and a Matlab server linked with signal and data processing algorithms implemented by Matlab programs. The service ensures diagnostic signal- and image analysis-sbased clinical decision support. By using the discussed methodology, a pilot service for pathology specialists for automatic calculation of the proliferation index has been developed. Physicians use a simple Web interface for uploading the pictures under investigation to the server; subsequently a Java applet interface is used for outlining the region of interest and, after processing on the server, the requested proliferation index value is calculated. There is also an "expert corner", where experts can submit their index estimates and comments on particular images, which is especially important for system developers. These expert evaluations are used for optimization and verification of automatic analysis algorithms. Decision support trials have been conducted for ECG and ophthalmology ultrasonic investigations of intraocular tumor differentiation. Data mining algorithms have been applied and decision support trees constructed. These services are under implementation by a Web-based system too. The study has shown that the Web-based structure ensures more effective, flexible and accessible services compared with standalone programs and is very convenient for biomedical engineers and physicians, especially in the development phase.

Improving Website Hyperlink Structure Using Server Logs

PubMed Central

Paranjape, Ashwin; West, Robert; Zia, Leila; Leskovec, Jure

2016-01-01

Good websites should be easy to navigate via hyperlinks, yet maintaining a high-quality link structure is difficult. Identifying pairs of pages that should be linked may be hard for human editors, especially if the site is large and changes frequently. Further, given a set of useful link candidates, the task of incorporating them into the site can be expensive, since it typically involves humans editing pages. In the light of these challenges, it is desirable to develop data-driven methods for automating the link placement task. Here we develop an approach for automatically finding useful hyperlinks to add to a website. We show that passively collected server logs, beyond telling us which existing links are useful, also contain implicit signals indicating which nonexistent links would be useful if they were to be introduced. We leverage these signals to model the future usefulness of yet nonexistent links. Based on our model, we define the problem of link placement under budget constraints and propose an efficient algorithm for solving it. We demonstrate the effectiveness of our approach by evaluating it on Wikipedia, a large website for which we have access to both server logs (used for finding useful new links) and the complete revision history (containing a ground truth of new links). As our method is based exclusively on standard server logs, it may also be applied to any other website, as we show with the example of the biomedical research site Simtk. PMID:28345077

PhyreStorm: A Web Server for Fast Structural Searches Against the PDB.

PubMed

Mezulis, Stefans; Sternberg, Michael J E; Kelley, Lawrence A

2016-02-22

The identification of structurally similar proteins can provide a range of biological insights, and accordingly, the alignment of a query protein to a database of experimentally determined protein structures is a technique commonly used in the fields of structural and evolutionary biology. The PhyreStorm Web server has been designed to provide comprehensive, up-to-date and rapid structural comparisons against the Protein Data Bank (PDB) combined with a rich and intuitive user interface. It is intended that this facility will enable biologists inexpert in bioinformatics access to a powerful tool for exploring protein structure relationships beyond what can be achieved by sequence analysis alone. By partitioning the PDB into similar structures, PhyreStorm is able to quickly discard the majority of structures that cannot possibly align well to a query protein, reducing the number of alignments required by an order of magnitude. PhyreStorm is capable of finding 93±2% of all highly similar (TM-score>0.7) structures in the PDB for each query structure, usually in less than 60s. PhyreStorm is available at http://www.sbg.bio.ic.ac.uk/phyrestorm/. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

firestar--advances in the prediction of functionally important residues.

PubMed

Lopez, Gonzalo; Maietta, Paolo; Rodriguez, Jose Manuel; Valencia, Alfonso; Tress, Michael L

2011-07-01

firestar is a server for predicting catalytic and ligand-binding residues in protein sequences. Here, we present the important developments since the first release of firestar. Previous versions of the server required human interpretation of the results; the server is now fully automatized. firestar has been implemented as a web service and can now be run in high-throughput mode. Prediction coverage has been greatly improved with the extension of the FireDB database and the addition of alignments generated by HHsearch. Ligands in FireDB are now classified for biological relevance. Many of the changes have been motivated by the critical assessment of techniques for protein structure prediction (CASP) ligand-binding prediction experiment, which provided us with a framework to test the performance of firestar. URL: http://firedb.bioinfo.cnio.es/Php/FireStar.php.

AtlasCBS: a web server to map and explore chemico-biological space

NASA Astrophysics Data System (ADS)

Cortés-Cabrera, Álvaro; Morreale, Antonio; Gago, Federico; Abad-Zapatero, Celerino

2012-09-01

New approaches are needed that can help decrease the unsustainable failure in small-molecule drug discovery. Ligand Efficiency Indices (LEI) are making a great impact on early-stage compound selection and prioritization. Given a target-ligand database with chemical structures and associated biological affinities/activities for a target, the AtlasCBS server generates two-dimensional, dynamical representations of its contents in terms of LEI. These variables allow an effective decoupling of the chemical (angular) and biological (radial) components. BindingDB, PDBBind and ChEMBL databases are currently implemented. Proprietary datasets can also be uploaded and compared. The utility of this atlas-like representation in the future of drug design is highlighted with some examples. The web server can be accessed at http://ub.cbm.uam.es/atlascbs and https://www.ebi.ac.uk/chembl/atlascbs.

firestar—advances in the prediction of functionally important residues

PubMed Central

Lopez, Gonzalo; Maietta, Paolo; Rodriguez, Jose Manuel; Valencia, Alfonso; Tress, Michael L.

2011-01-01

firestar is a server for predicting catalytic and ligand-binding residues in protein sequences. Here, we present the important developments since the first release of firestar. Previous versions of the server required human interpretation of the results; the server is now fully automatized. firestar has been implemented as a web service and can now be run in high-throughput mode. Prediction coverage has been greatly improved with the extension of the FireDB database and the addition of alignments generated by HHsearch. Ligands in FireDB are now classified for biological relevance. Many of the changes have been motivated by the critical assessment of techniques for protein structure prediction (CASP) ligand-binding prediction experiment, which provided us with a framework to test the performance of firestar. URL: http://firedb.bioinfo.cnio.es/Php/FireStar.php. PMID:21672959

AtlasCBS: a web server to map and explore chemico-biological space.

PubMed

Cortés-Cabrera, Alvaro; Morreale, Antonio; Gago, Federico; Abad-Zapatero, Celerino

2012-09-01

New approaches are needed that can help decrease the unsustainable failure in small-molecule drug discovery. Ligand Efficiency Indices (LEI) are making a great impact on early-stage compound selection and prioritization. Given a target-ligand database with chemical structures and associated biological affinities/activities for a target, the AtlasCBS server generates two-dimensional, dynamical representations of its contents in terms of LEI. These variables allow an effective decoupling of the chemical (angular) and biological (radial) components. BindingDB, PDBBind and ChEMBL databases are currently implemented. Proprietary datasets can also be uploaded and compared. The utility of this atlas-like representation in the future of drug design is highlighted with some examples. The web server can be accessed at http://ub.cbm.uam.es/atlascbs and https://www.ebi.ac.uk/chembl/atlascbs.

Improved protein model quality assessments by changing the target function.

PubMed

Uziela, Karolis; Menéndez Hurtado, David; Shu, Nanjiang; Wallner, Björn; Elofsson, Arne

2018-06-01

Protein modeling quality is an important part of protein structure prediction. We have for more than a decade developed a set of methods for this problem. We have used various types of description of the protein and different machine learning methodologies. However, common to all these methods has been the target function used for training. The target function in ProQ describes the local quality of a residue in a protein model. In all versions of ProQ the target function has been the S-score. However, other quality estimation functions also exist, which can be divided into superposition- and contact-based methods. The superposition-based methods, such as S-score, are based on a rigid body superposition of a protein model and the native structure, while the contact-based methods compare the local environment of each residue. Here, we examine the effects of retraining our latest predictor, ProQ3D, using identical inputs but different target functions. We find that the contact-based methods are easier to predict and that predictors trained on these measures provide some advantages when it comes to identifying the best model. One possible reason for this is that contact based methods are better at estimating the quality of multi-domain targets. However, training on the S-score gives the best correlation with the GDT_TS score, which is commonly used in CASP to score the global model quality. To take the advantage of both of these features we provide an updated version of ProQ3D that predicts local and global model quality estimates based on different quality estimates. © 2018 Wiley Periodicals, Inc.

Mode structure of planar optical antennas on dielectric substrates

DOE PAGES

Word, Robert C.; Konenkamp, Rolf

2016-08-08

Here, we report a numerical study, supported by photoemission electron microscopy (PEEM), of sub-micron planar optical antennas on transparent substrate. We find these antennas generate intricate near-field spatial field distributions with odd and even numbers of nodes. We show that the field distributions are primarily superpositions of planar surface plasmon polariton modes confined to the metal/substrate interface. The mode structure provides opportunities for coherent switching and optical control in sub-micron volumes.

Partially coherent axiconic surface plasmon polariton fields

NASA Astrophysics Data System (ADS)

Chen, Yahong; Norrman, Andreas; Ponomarenko, Sergey A.; Friberg, Ari T.

2018-04-01

We introduce a class of structured polychromatic surface electromagnetic fields, reminiscent of conventional optical axicon fields, through a judicious superposition of partially correlated surface plasmon polaritons. We show that such partially coherent axiconic surface plasmon polariton fields are structurally stable and statistically highly versatile with regard to spectral density, polarization state, energy flow, and degree of coherence. These fields can be created by plasmon coherence engineering and may prove instrumental broadly in surface physics and in various nanophotonics applications.

R3D-2-MSA: the RNA 3D structure-to-multiple sequence alignment server

PubMed Central

Cannone, Jamie J.; Sweeney, Blake A.; Petrov, Anton I.; Gutell, Robin R.; Zirbel, Craig L.; Leontis, Neocles

2015-01-01

The RNA 3D Structure-to-Multiple Sequence Alignment Server (R3D-2-MSA) is a new web service that seamlessly links RNA three-dimensional (3D) structures to high-quality RNA multiple sequence alignments (MSAs) from diverse biological sources. In this first release, R3D-2-MSA provides manual and programmatic access to curated, representative ribosomal RNA sequence alignments from bacterial, archaeal, eukaryal and organellar ribosomes, using nucleotide numbers from representative atomic-resolution 3D structures. A web-based front end is available for manual entry and an Application Program Interface for programmatic access. Users can specify up to five ranges of nucleotides and 50 nucleotide positions per range. The R3D-2-MSA server maps these ranges to the appropriate columns of the corresponding MSA and returns the contents of the columns, either for display in a web browser or in JSON format for subsequent programmatic use. The browser output page provides a 3D interactive display of the query, a full list of sequence variants with taxonomic information and a statistical summary of distinct sequence variants found. The output can be filtered and sorted in the browser. Previous user queries can be viewed at any time by resubmitting the output URL, which encodes the search and re-generates the results. The service is freely available with no login requirement at http://rna.bgsu.edu/r3d-2-msa. PMID:26048960

SVM-PB-Pred: SVM based protein block prediction method using sequence profiles and secondary structures.

PubMed

Suresh, V; Parthasarathy, S

2014-01-01

We developed a support vector machine based web server called SVM-PB-Pred, to predict the Protein Block for any given amino acid sequence. The input features of SVM-PB-Pred include i) sequence profiles (PSSM) and ii) actual secondary structures (SS) from DSSP method or predicted secondary structures from NPS@ and GOR4 methods. There were three combined input features PSSM+SS(DSSP), PSSM+SS(NPS@) and PSSM+SS(GOR4) used to test and train the SVM models. Similarly, four datasets RS90, DB433, LI1264 and SP1577 were used to develop the SVM models. These four SVM models developed were tested using three different benchmarking tests namely; (i) self consistency, (ii) seven fold cross validation test and (iii) independent case test. The maximum possible prediction accuracy of ~70% was observed in self consistency test for the SVM models of both LI1264 and SP1577 datasets, where PSSM+SS(DSSP) input features was used to test. The prediction accuracies were reduced to ~53% for PSSM+SS(NPS@) and ~43% for PSSM+SS(GOR4) in independent case test, for the SVM models of above two same datasets. Using our method, it is possible to predict the protein block letters for any query protein sequence with ~53% accuracy, when the SP1577 dataset and predicted secondary structure from NPS@ server were used. The SVM-PB-Pred server can be freely accessed through http://bioinfo.bdu.ac.in/~svmpbpred.

Multichannel Polarization-Controllable Superpositions of Orbital Angular Momentum States.

PubMed

Yue, Fuyong; Wen, Dandan; Zhang, Chunmei; Gerardot, Brian D; Wang, Wei; Zhang, Shuang; Chen, Xianzhong

2017-04-01

A facile metasurface approach is shown to realize polarization-controllable multichannel superpositions of orbital angular momentum (OAM) states with various topological charges. By manipulating the polarization state of the incident light, four kinds of superpositions of OAM states are realized using a single metasurface consisting of space-variant arrays of gold nanoantennas. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Two-photon polymerization of a three dimensional structure using beams with orbital angular momentum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Shi-Jie; Li, Yan, E-mail: li@pku.edu.cn; Liu, Zhao-Pei

The focus of a beam with orbital angular momentum exhibits internal structure instead of an elliptical intensity distribution of a Gaussian beam, and the superposition of Gauss-Laguerre beams realized by two-dimensional phase modulation can generate a complex three-dimensional (3D) focus. By taking advantage of the flexibility of this 3D focus tailoring, we have fabricated a 3D microstructure with high resolution by two-photon polymerization with a single exposure. Furthermore, we have polymerized an array of double-helix structures that demonstrates optical chirality.

WEBnm@ v2.0: Web server and services for comparing protein flexibility.

PubMed

Tiwari, Sandhya P; Fuglebakk, Edvin; Hollup, Siv M; Skjærven, Lars; Cragnolini, Tristan; Grindhaug, Svenn H; Tekle, Kidane M; Reuter, Nathalie

2014-12-30

Normal mode analysis (NMA) using elastic network models is a reliable and cost-effective computational method to characterise protein flexibility and by extension, their dynamics. Further insight into the dynamics-function relationship can be gained by comparing protein motions between protein homologs and functional classifications. This can be achieved by comparing normal modes obtained from sets of evolutionary related proteins. We have developed an automated tool for comparative NMA of a set of pre-aligned protein structures. The user can submit a sequence alignment in the FASTA format and the corresponding coordinate files in the Protein Data Bank (PDB) format. The computed normalised squared atomic fluctuations and atomic deformation energies of the submitted structures can be easily compared on graphs provided by the web user interface. The web server provides pairwise comparison of the dynamics of all proteins included in the submitted set using two measures: the Root Mean Squared Inner Product and the Bhattacharyya Coefficient. The Comparative Analysis has been implemented on our web server for NMA, WEBnm@, which also provides recently upgraded functionality for NMA of single protein structures. This includes new visualisations of protein motion, visualisation of inter-residue correlations and the analysis of conformational change using the overlap analysis. In addition, programmatic access to WEBnm@ is now available through a SOAP-based web service. Webnm@ is available at http://apps.cbu.uib.no/webnma . WEBnm@ v2.0 is an online tool offering unique capability for comparative NMA on multiple protein structures. Along with a convenient web interface, powerful computing resources, and several methods for mode analyses, WEBnm@ facilitates the assessment of protein flexibility within protein families and superfamilies. These analyses can give a good view of how the structures move and how the flexibility is conserved over the different structures.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Volkoff, T. J., E-mail: adidasty@gmail.com

We motivate and introduce a class of “hierarchical” quantum superposition states of N coupled quantum oscillators. Unlike other well-known multimode photonic Schrödinger-cat states such as entangled coherent states, the hierarchical superposition states are characterized as two-branch superpositions of tensor products of single-mode Schrödinger-cat states. In addition to analyzing the photon statistics and quasiprobability distributions of prominent examples of these nonclassical states, we consider their usefulness for highprecision quantum metrology of nonlinear optical Hamiltonians and quantify their mode entanglement. We propose two methods for generating hierarchical superpositions in N = 2 coupled microwave cavities, exploiting currently existing quantum optical technology formore » generating entanglement between spatially separated electromagnetic field modes.« less

Space-variant polarization patterns of non-collinear Poincaré superpositions

NASA Astrophysics Data System (ADS)

Galvez, E. J.; Beach, K.; Zeosky, J. J.; Khajavi, B.

2015-03-01

We present analysis and measurements of the polarization patterns produced by non-collinear superpositions of Laguerre-Gauss spatial modes in orthogonal polarization states, which are known as Poincaré modes. Our findings agree with predictions (I. Freund Opt. Lett. 35, 148-150 (2010)), that superpositions containing a C-point lead to a rotation of the polarization ellipse in 3-dimensions. Here we do imaging polarimetry of superpositions of first- and zero-order spatial modes at relative beam angles of 0-4 arcmin. We find Poincaré-type polarization patterns showing fringes in polarization orientation, but which preserve the polarization-singularity index for all three cases of C-points: lemons, stars and monstars.

Non-coaxial superposition of vector vortex beams.

PubMed

Aadhi, A; Vaity, Pravin; Chithrabhanu, P; Reddy, Salla Gangi; Prabakar, Shashi; Singh, R P

2016-02-10

Vector vortex beams are classified into four types depending upon spatial variation in their polarization vector. We have generated all four of these types of vector vortex beams by using a modified polarization Sagnac interferometer with a vortex lens. Further, we have studied the non-coaxial superposition of two vector vortex beams. It is observed that the superposition of two vector vortex beams with same polarization singularity leads to a beam with another kind of polarization singularity in their interaction region. The results may be of importance in ultrahigh security of the polarization-encrypted data that utilizes vector vortex beams and multiple optical trapping with non-coaxial superposition of vector vortex beams. We verified our experimental results with theory.

Oblique superposition of two elliptically polarized lightwaves using geometric algebra: is energy-momentum conserved?

PubMed

Sze, Michelle Wynne C; Sugon, Quirino M; McNamara, Daniel J

2010-11-01

In this paper, we use Clifford (geometric) algebra Cl(3,0) to verify if electromagnetic energy-momentum density is still conserved for oblique superposition of two elliptically polarized plane waves with the same frequency. We show that energy-momentum conservation is valid at any time only for the superposition of two counter-propagating elliptically polarized plane waves. We show that the time-average energy-momentum of the superposition of two circularly polarized waves with opposite handedness is conserved regardless of the propagation directions of the waves. And, we show that the resulting momentum density of the superposed waves generally has a vector component perpendicular to the momentum densities of the individual waves.

Distributed software framework and continuous integration in hydroinformatics systems

NASA Astrophysics Data System (ADS)

Zhou, Jianzhong; Zhang, Wei; Xie, Mengfei; Lu, Chengwei; Chen, Xiao

2017-08-01

When encountering multiple and complicated models, multisource structured and unstructured data, complex requirements analysis, the platform design and integration of hydroinformatics systems become a challenge. To properly solve these problems, we describe a distributed software framework and it’s continuous integration process in hydroinformatics systems. This distributed framework mainly consists of server cluster for models, distributed database, GIS (Geographic Information System) servers, master node and clients. Based on it, a GIS - based decision support system for joint regulating of water quantity and water quality of group lakes in Wuhan China is established.

R-chie: a web server and R package for visualizing RNA secondary structures

PubMed Central

Lai, Daniel; Proctor, Jeff R.; Zhu, Jing Yun A.; Meyer, Irmtraud M.

2012-01-01

Visually examining RNA structures can greatly aid in understanding their potential functional roles and in evaluating the performance of structure prediction algorithms. As many functional roles of RNA structures can already be studied given the secondary structure of the RNA, various methods have been devised for visualizing RNA secondary structures. Most of these methods depict a given RNA secondary structure as a planar graph consisting of base-paired stems interconnected by roundish loops. In this article, we present an alternative method of depicting RNA secondary structure as arc diagrams. This is well suited for structures that are difficult or impossible to represent as planar stem-loop diagrams. Arc diagrams can intuitively display pseudo-knotted structures, as well as transient and alternative structural features. In addition, they facilitate the comparison of known and predicted RNA secondary structures. An added benefit is that structure information can be displayed in conjunction with a corresponding multiple sequence alignments, thereby highlighting structure and primary sequence conservation and variation. We have implemented the visualization algorithm as a web server R-chie as well as a corresponding R package called R4RNA, which allows users to run the software locally and across a range of common operating systems. PMID:22434875

Exploring coherent electron excitation and migration dynamics by electron diffraction with ultrashort X-ray pulses.

PubMed

Yuan, Kai-Jun; Bandrauk, André D

2017-10-04

Exploring ultrafast charge migration is of great importance in biological and chemical reactions. We present a scheme to monitor attosecond charge migration in molecules by electron diffraction with spatial and temporal resolutions from ab initio numerical simulations. An ultraviolet pulse creates a coherent superposition of electronic states, after which a time-delayed attosecond X-ray pulse is used to ionize the molecule. It is found that diffraction patterns in the X-ray photoelectron spectra show an asymmetric structure, which is dependent on the time delay between the pump-probe pulses, encoding the information of molecular orbital symmetry and chemical bonding. We describe these phenomena by developing an electronic time-dependent ultrafast molecular photoionization model of a coherent superposition state. The periodical distortion of electron diffraction patterns illustrates the evolution of the electronic coherence, providing a tool for attosecond imaging of ultrafast molecular reaction processes.

POOL server: machine learning application for functional site prediction in proteins.

PubMed

Somarowthu, Srinivas; Ondrechen, Mary Jo

2012-08-01

We present an automated web server for partial order optimum likelihood (POOL), a machine learning application that combines computed electrostatic and geometric information for high-performance prediction of catalytic residues from 3D structures. Input features consist of THEMATICS electrostatics data and pocket information from ConCavity. THEMATICS measures deviation from typical, sigmoidal titration behavior to identify functionally important residues and ConCavity identifies binding pockets by analyzing the surface geometry of protein structures. Both THEMATICS and ConCavity (structure only) do not require the query protein to have any sequence or structure similarity to other proteins. Hence, POOL is applicable to proteins with novel folds and engineered proteins. As an additional option for cases where sequence homologues are available, users can include evolutionary information from INTREPID for enhanced accuracy in site prediction. The web site is free and open to all users with no login requirements at http://www.pool.neu.edu. m.ondrechen@neu.edu Supplementary data are available at Bioinformatics online.

AquaSAXS: a web server for computation and fitting of SAXS profiles with non-uniformally hydrated atomic models.

PubMed

Poitevin, Frédéric; Orland, Henri; Doniach, Sebastian; Koehl, Patrice; Delarue, Marc

2011-07-01

Small Angle X-ray Scattering (SAXS) techniques are becoming more and more useful for structural biologists and biochemists, thanks to better access to dedicated synchrotron beamlines, better detectors and the relative easiness of sample preparation. The ability to compute the theoretical SAXS profile of a given structural model, and to compare this profile with the measured scattering intensity, yields crucial structural informations about the macromolecule under study and/or its complexes in solution. An important contribution to the profile, besides the macromolecule itself and its solvent-excluded volume, is the excess density due to the hydration layer. AquaSAXS takes advantage of recently developed methods, such as AquaSol, that give the equilibrium solvent density map around macromolecules, to compute an accurate SAXS/WAXS profile of a given structure and to compare it to the experimental one. Here, we describe the interface architecture and capabilities of the AquaSAXS web server (http://lorentz.dynstr.pasteur.fr/aquasaxs.php).

Template-based protein structure modeling using the RaptorX web server.

PubMed

Källberg, Morten; Wang, Haipeng; Wang, Sheng; Peng, Jian; Wang, Zhiyong; Lu, Hui; Xu, Jinbo

2012-07-19

A key challenge of modern biology is to uncover the functional role of the protein entities that compose cellular proteomes. To this end, the availability of reliable three-dimensional atomic models of proteins is often crucial. This protocol presents a community-wide web-based method using RaptorX (http://raptorx.uchicago.edu/) for protein secondary structure prediction, template-based tertiary structure modeling, alignment quality assessment and sophisticated probabilistic alignment sampling. RaptorX distinguishes itself from other servers by the quality of the alignment between a target sequence and one or multiple distantly related template proteins (especially those with sparse sequence profiles) and by a novel nonlinear scoring function and a probabilistic-consistency algorithm. Consequently, RaptorX delivers high-quality structural models for many targets with only remote templates. At present, it takes RaptorX ~35 min to finish processing a sequence of 200 amino acids. Since its official release in August 2011, RaptorX has processed ~6,000 sequences submitted by ~1,600 users from around the world.

Template-based protein structure modeling using the RaptorX web server

PubMed Central

Källberg, Morten; Wang, Haipeng; Wang, Sheng; Peng, Jian; Wang, Zhiyong; Lu, Hui; Xu, Jinbo

2016-01-01

A key challenge of modern biology is to uncover the functional role of the protein entities that compose cellular proteomes. To this end, the availability of reliable three-dimensional atomic models of proteins is often crucial. This protocol presents a community-wide web-based method using RaptorX (http://raptorx.uchicago.edu/) for protein secondary structure prediction, template-based tertiary structure modeling, alignment quality assessment and sophisticated probabilistic alignment sampling. RaptorX distinguishes itself from other servers by the quality of the alignment between a target sequence and one or multiple distantly related template proteins (especially those with sparse sequence profiles) and by a novel nonlinear scoring function and a probabilistic-consistency algorithm. Consequently, RaptorX delivers high-quality structural models for many targets with only remote templates. At present, it takes RaptorX ~35 min to finish processing a sequence of 200 amino acids. Since its official release in August 2011, RaptorX has processed ~6,000 sequences submitted by ~1,600 users from around the world. PMID:22814390

CID-miRNA: A web server for prediction of novel miRNA precursors in human genome

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tyagi, Sonika; Vaz, Candida; Gupta, Vipin

2008-08-08

microRNAs (miRNA) are a class of non-protein coding functional RNAs that are thought to regulate expression of target genes by direct interaction with mRNAs. miRNAs have been identified through both experimental and computational methods in a variety of eukaryotic organisms. Though these approaches have been partially successful, there is a need to develop more tools for detection of these RNAs as they are also thought to be present in abundance in many genomes. In this report we describe a tool and a web server, named CID-miRNA, for identification of miRNA precursors in a given DNA sequence, utilising secondary structure-based filteringmore » systems and an algorithm based on stochastic context free grammar trained on human miRNAs. CID-miRNA analyses a given sequence using a web interface, for presence of putative miRNA precursors and the generated output lists all the potential regions that can form miRNA-like structures. It can also scan large genomic sequences for the presence of potential miRNA precursors in its stand-alone form. The web server can be accessed at (http://mirna.jnu.ac.in/cidmirna/)« less

CavityPlus: a web server for protein cavity detection with pharmacophore modelling, allosteric site identification and covalent ligand binding ability prediction.

PubMed

Xu, Youjun; Wang, Shiwei; Hu, Qiwan; Gao, Shuaishi; Ma, Xiaomin; Zhang, Weilin; Shen, Yihang; Chen, Fangjin; Lai, Luhua; Pei, Jianfeng

2018-05-10

CavityPlus is a web server that offers protein cavity detection and various functional analyses. Using protein three-dimensional structural information as the input, CavityPlus applies CAVITY to detect potential binding sites on the surface of a given protein structure and rank them based on ligandability and druggability scores. These potential binding sites can be further analysed using three submodules, CavPharmer, CorrSite, and CovCys. CavPharmer uses a receptor-based pharmacophore modelling program, Pocket, to automatically extract pharmacophore features within cavities. CorrSite identifies potential allosteric ligand-binding sites based on motion correlation analyses between cavities. CovCys automatically detects druggable cysteine residues, which is especially useful to identify novel binding sites for designing covalent allosteric ligands. Overall, CavityPlus provides an integrated platform for analysing comprehensive properties of protein binding cavities. Such analyses are useful for many aspects of drug design and discovery, including target selection and identification, virtual screening, de novo drug design, and allosteric and covalent-binding drug design. The CavityPlus web server is freely available at http://repharma.pku.edu.cn/cavityplus or http://www.pkumdl.cn/cavityplus.

SSRL Emergency Response Shore Tool

NASA Technical Reports Server (NTRS)

Mah, Robert W.; Papasin, Richard; McIntosh, Dawn M.; Denham, Douglas; Jorgensen, Charles; Betts, Bradley J.; Del Mundo, Rommel

2006-01-01

The SSRL Emergency Response Shore Tool (wherein SSRL signifies Smart Systems Research Laboratory ) is a computer program within a system of communication and mobile-computing software and hardware being developed to increase the situational awareness of first responders at building collapses. This program is intended for use mainly in planning and constructing shores to stabilize partially collapsed structures. The program consists of client and server components, runs in the Windows operating system on commercial off-the-shelf portable computers, and can utilize such additional hardware as digital cameras and Global Positioning System devices. A first responder can enter directly, into a portable computer running this program, the dimensions of a required shore. The shore dimensions, plus an optional digital photograph of the shore site, can then be uploaded via a wireless network to a server. Once on the server, the shore report is time-stamped and made available on similarly equipped portable computers carried by other first responders, including shore wood cutters and an incident commander. The staff in a command center can use the shore reports and photographs to monitor progress and to consult with structural engineers to assess whether a building is in imminent danger of further collapse.

MISTIC2: comprehensive server to study coevolution in protein families.

PubMed

Colell, Eloy A; Iserte, Javier A; Simonetti, Franco L; Marino-Buslje, Cristina

2018-06-14

Correlated mutations between residue pairs in evolutionarily related proteins arise from constraints needed to maintain a functional and stable protein. Identifying these inter-related positions narrows down the search for structurally or functionally important sites. MISTIC is a server designed to assist users to calculate covariation in protein families and provide them with an interactive tool to visualize the results. Here, we present MISTIC2, an update to the previous server, that allows to calculate four covariation methods (MIp, mfDCA, plmDCA and gaussianDCA). The results visualization framework has been reworked for improved performance, compatibility and user experience. It includes a circos representation of the information contained in the alignment, an interactive covariation network, a 3D structure viewer and a sequence logo. Others components provide additional information such as residue annotations, a roc curve for assessing contact prediction, data tables and different ways of filtering the data and exporting figures. Comparison of different methods is easily done and scores combination is also possible. A newly implemented web service allows users to access MISTIC2 programmatically using an API to calculate covariation and retrieve results. MISTIC2 is available at: https://mistic2.leloir.org.ar.

iDBPs: a web server for the identification of DNA binding proteins.

PubMed

Nimrod, Guy; Schushan, Maya; Szilágyi, András; Leslie, Christina; Ben-Tal, Nir

2010-03-01

The iDBPs server uses the three-dimensional (3D) structure of a query protein to predict whether it binds DNA. First, the algorithm predicts the functional region of the protein based on its evolutionary profile; the assumption is that large clusters of conserved residues are good markers of functional regions. Next, various characteristics of the predicted functional region as well as global features of the protein are calculated, such as the average surface electrostatic potential, the dipole moment and cluster-based amino acid conservation patterns. Finally, a random forests classifier is used to predict whether the query protein is likely to bind DNA and to estimate the prediction confidence. We have trained and tested the classifier on various datasets and shown that it outperformed related methods. On a dataset that reflects the fraction of DNA binding proteins (DBPs) in a proteome, the area under the ROC curve was 0.90. The application of the server to an updated version of the N-Func database, which contains proteins of unknown function with solved 3D-structure, suggested new putative DBPs for experimental studies. http://idbps.tau.ac.il/

The effect of tandem-ovoid titanium applicator on points A, B, bladder, and rectum doses in gynecological brachytherapy using 192Ir.

PubMed

Sadeghi, Mohammad Hosein; Sina, Sedigheh; Mehdizadeh, Amir; Faghihi, Reza; Moharramzadeh, Vahed; Meigooni, Ali Soleimani

2018-02-01

The dosimetry procedure by simple superposition accounts only for the self-shielding of the source and does not take into account the attenuation of photons by the applicators. The purpose of this investigation is an estimation of the effects of the tandem and ovoid applicator on dose distribution inside the phantom by MCNP5 Monte Carlo simulations. In this study, the superposition method is used for obtaining the dose distribution in the phantom without using the applicator for a typical gynecological brachytherapy (superposition-1). Then, the sources are simulated inside the tandem and ovoid applicator to identify the effect of applicator attenuation (superposition-2), and the dose at points A, B, bladder, and rectum were compared with the results of superposition. The exact dwell positions, times of the source, and positions of the dosimetry points were determined in images of a patient and treatment data of an adult woman patient from a cancer center. The MCNP5 Monte Carlo (MC) code was used for simulation of the phantoms, applicators, and the sources. The results of this study showed no significant differences between the results of superposition method and the MC simulations for different dosimetry points. The difference in all important dosimetry points was found to be less than 5%. According to the results, applicator attenuation has no significant effect on the calculated points dose, the superposition method, adding the dose of each source obtained by the MC simulation, can estimate the dose to points A, B, bladder, and rectum with good accuracy.

Amino Acid Interaction (INTAA) web server.

PubMed

Galgonek, Jakub; Vymetal, Jirí; Jakubec, David; Vondrášek, Jirí

2017-07-03

Large biomolecules-proteins and nucleic acids-are composed of building blocks which define their identity, properties and binding capabilities. In order to shed light on the energetic side of interactions of amino acids between themselves and with deoxyribonucleotides, we present the Amino Acid Interaction web server (http://bioinfo.uochb.cas.cz/INTAA/). INTAA offers the calculation of the residue Interaction Energy Matrix for any protein structure (deposited in Protein Data Bank or submitted by the user) and a comprehensive analysis of the interfaces in protein-DNA complexes. The Interaction Energy Matrix web application aims to identify key residues within protein structures which contribute significantly to the stability of the protein. The application provides an interactive user interface enhanced by 3D structure viewer for efficient visualization of pairwise and net interaction energies of individual amino acids, side chains and backbones. The protein-DNA interaction analysis part of the web server allows the user to view the relative abundance of various configurations of amino acid-deoxyribonucleotide pairs found at the protein-DNA interface and the interaction energies corresponding to these configurations calculated using a molecular mechanical force field. The effects of the sugar-phosphate moiety and of the dielectric properties of the solvent on the interaction energies can be studied for the various configurations. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

Implementation of an Enterprise Information Portal (EIP) in the Loyola University Health System

PubMed Central

Price, Ronald N.; Hernandez, Kim

2001-01-01

Loyola University Chicago Stritch School of Medicine and Loyola University Medical Center have long histories in the development of applications to support the institutions' missions of education, research and clinical care. In late 1998, the institutions' application development group undertook an ambitious program to re-architecture more than 10 years of legacy application development (30+ core applications) into a unified World Wide Web (WWW) environment. The primary project objectives were to construct an environment that would support the rapid development of n-tier, web-based applications while providing standard methods for user authentication/validation, security/access control and definition of a user's organizational context. The project's efforts resulted in Loyola's Enterprise Information Portal (EIP), which meets the aforementioned objectives. This environment: 1) allows access to other vertical Intranet portals (e.g., electronic medical record, patient satisfaction information and faculty effort); 2) supports end-user desktop customization; and 3) provides a means for standardized application “look and feel.” The portal was constructed utilizing readily available hardware and software. Server hardware consists of multiprocessor (Intel Pentium 500Mhz) Compaq 6500 servers with one gigabyte of random access memory and 75 gigabytes of hard disk storage. Microsoft SQL Server was selected to house the portal's internal or security data structures. Netscape Enterprise Server was selected for the web server component of the environment and Allaire's ColdFusion was chosen for access and application tiers. Total costs for the portal environment was less than $40,000. User data storage is accomplished through two Microsoft SQL Servers and an existing SUN Microsystems enterprise server with eight processors, 750 gigabytes of disk storage operating Sybase relational database manager. Total storage capacity for all system exceeds one terabyte. In the past 12 months, the EIP has supported development of more than 88 applications and is utilized by more than 2,200 users.

RSRE: RNA structural robustness evaluator

PubMed Central

Shu, Wenjie; Zheng, Zhiqiang; Wang, Shengqi

2007-01-01

Biological robustness, defined as the ability to maintain stable functioning in the face of various perturbations, is an important and fundamental topic in current biology, and has become a focus of numerous studies in recent years. Although structural robustness has been explored in several types of RNA molecules, the origins of robustness are still controversial. Computational analysis results are needed to make up for the lack of evidence of robustness in natural biological systems. The RNA structural robustness evaluator (RSRE) web server presented here provides a freely available online tool to quantitatively evaluate the structural robustness of RNA based on the widely accepted definition of neutrality. Several classical structure comparison methods are employed; five randomization methods are implemented to generate control sequences; sub-optimal predicted structures can be optionally utilized to mitigate the uncertainty of secondary structure prediction. With a user-friendly interface, the web application is easy to use. Intuitive illustrations are provided along with the original computational results to facilitate analysis. The RSRE will be helpful in the wide exploration of RNA structural robustness and will catalyze our understanding of RNA evolution. The RSRE web server is freely available at http://biosrv1.bmi.ac.cn/RSRE/ or http://biotech.bmi.ac.cn/RSRE/. PMID:17567615

Kentucky geotechnical database.

DOT National Transportation Integrated Search

2005-03-01

Development of a comprehensive dynamic, geotechnical database is described. Computer software selected to program the client/server application in windows environment, components and structure of the geotechnical database, and primary factors cons...

PoPMuSiC 2.1: a web server for the estimation of protein stability changes upon mutation and sequence optimality.

PubMed

Dehouck, Yves; Kwasigroch, Jean Marc; Gilis, Dimitri; Rooman, Marianne

2011-05-13

The rational design of modified proteins with controlled stability is of extreme importance in a whole range of applications, notably in the biotechnological and environmental areas, where proteins are used for their catalytic or other functional activities. Future breakthroughs in medical research may also be expected from an improved understanding of the effect of naturally occurring disease-causing mutations on the molecular level. PoPMuSiC-2.1 is a web server that predicts the thermodynamic stability changes caused by single site mutations in proteins, using a linear combination of statistical potentials whose coefficients depend on the solvent accessibility of the mutated residue. PoPMuSiC presents good prediction performances (correlation coefficient of 0.8 between predicted and measured stability changes, in cross validation, after exclusion of 10% outliers). It is moreover very fast, allowing the prediction of the stability changes resulting from all possible mutations in a medium size protein in less than a minute. This unique functionality is user-friendly implemented in PoPMuSiC and is particularly easy to exploit. Another new functionality of our server concerns the estimation of the optimality of each amino acid in the sequence, with respect to the stability of the structure. It may be used to detect structural weaknesses, i.e. clusters of non-optimal residues, which represent particularly interesting sites for introducing targeted mutations. This sequence optimality data is also expected to have significant implications in the prediction and the analysis of particular structural or functional protein regions. To illustrate the interest of this new functionality, we apply it to a dataset of known catalytic sites, and show that a much larger than average concentration of structural weaknesses is detected, quantifying how these sites have been optimized for function rather than stability. The freely available PoPMuSiC-2.1 web server is highly useful for identifying very rapidly a list of possibly relevant mutations with the desired stability properties, on which subsequent experimental studies can be focused. It can also be used to detect sequence regions corresponding to structural weaknesses, which could be functionally important or structurally delicate regions, with obvious applications in rational protein design.

User Evaluation of the NASA Technical Report Server Recommendation Service

NASA Technical Reports Server (NTRS)

Nelson, Michael L.; Bollen, Johan; Calhoun, JoAnne R.; Mackey, Calvin E.

2004-01-01

We present the user evaluation of two recommendation server methodologies implemented for the NASA Technical Report Server (NTRS). One methodology for generating recommendations uses log analysis to identify co-retrieval events on full-text documents. For comparison, we used the Vector Space Model (VSM) as the second methodology. We calculated cosine similarities and used the top 10 most similar documents (based on metadata) as recommendations . We then ran an experiment with NASA Langley Research Center (LaRC) staff members to gather their feedback on which method produced the most quality recommendations. We found that in most cases VSM outperformed log analysis of co-retrievals. However, analyzing the data revealed the evaluations may have been structurally biased in favor of the VSM generated recommendations. We explore some possible methods for combining log analysis and VSM generated recommendations and suggest areas of future work.

FireProt: web server for automated design of thermostable proteins

PubMed Central

Musil, Milos; Stourac, Jan; Brezovsky, Jan; Prokop, Zbynek; Zendulka, Jaroslav; Martinek, Tomas

2017-01-01

Abstract There is a continuous interest in increasing proteins stability to enhance their usability in numerous biomedical and biotechnological applications. A number of in silico tools for the prediction of the effect of mutations on protein stability have been developed recently. However, only single-point mutations with a small effect on protein stability are typically predicted with the existing tools and have to be followed by laborious protein expression, purification, and characterization. Here, we present FireProt, a web server for the automated design of multiple-point thermostable mutant proteins that combines structural and evolutionary information in its calculation core. FireProt utilizes sixteen tools and three protein engineering strategies for making reliable protein designs. The server is complemented with interactive, easy-to-use interface that allows users to directly analyze and optionally modify designed thermostable mutants. FireProt is freely available at http://loschmidt.chemi.muni.cz/fireprot. PMID:28449074

User Evaluation of the NASA Technical Report Server Recommendation Service

NASA Technical Reports Server (NTRS)

Nelson, Michael L.; Bollen, Johan; Calhoun, JoAnne R.; Mackey, Calvin E.

2004-01-01

We present the user evaluation of two recommendation server methodologies implemented for the NASA Technical Report Server (NTRS). One methodology for generating recommendations uses log analysis to identify co-retrieval events on full-text documents. For comparison, we used the Vector Space Model (VSM) as the second methodology. We calculated cosine similarities and used the top 10 most similar documents (based on metadata) as 'recommendations'. We then ran an experiment with NASA Langley Research Center (LaRC) staff members to gather their feedback on which method produced the most 'quality' recommendations. We found that in most cases VSM outperformed log analysis of co-retrievals. However, analyzing the data revealed the evaluations may have been structurally biased in favor of the VSM generated recommendations. We explore some possible methods for combining log analysis and VSM generated recommendations and suggest areas of future work.

FRODOCK 2.0: fast protein-protein docking server.

PubMed

Ramírez-Aportela, Erney; López-Blanco, José Ramón; Chacón, Pablo

2016-08-01

The prediction of protein-protein complexes from the structures of unbound components is a challenging and powerful strategy to decipher the mechanism of many essential biological processes. We present a user-friendly protein-protein docking server based on an improved version of FRODOCK that includes a complementary knowledge-based potential. The web interface provides a very effective tool to explore and select protein-protein models and interactively screen them against experimental distance constraints. The competitive success rates and efficiency achieved allow the retrieval of reliable potential protein-protein binding conformations that can be further refined with more computationally demanding strategies. The server is free and open to all users with no login requirement at http://frodock.chaconlab.org pablo@chaconlab.org Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Web-based Quality Control Tool used to validate CERES products on a cluster of Linux servers

NASA Astrophysics Data System (ADS)

Chu, C.; Sun-Mack, S.; Heckert, E.; Chen, Y.; Mlynczak, P.; Mitrescu, C.; Doelling, D.

2014-12-01

There have been a few popular desktop tools used in the Earth Science community to validate science data. Because of the limitation on the capacity of desktop hardware such as disk space and CPUs, those softwares are not able to display large amount of data from files.This poster will talk about an in-house developed web-based software built on a cluster of Linux servers. That allows users to take advantage of a few Linux servers working in parallel to generate hundreds images in a short period of time. The poster will demonstrate:(1) The hardware and software architecture is used to provide high throughput of images. (2) The software structure that can incorporate new products and new requirement quickly. (3) The user interface about how users can manipulate the data and users can control how the images are displayed.

ProtDec-LTR2.0: an improved method for protein remote homology detection by combining pseudo protein and supervised Learning to Rank.

PubMed

Chen, Junjie; Guo, Mingyue; Li, Shumin; Liu, Bin

2017-11-01

As one of the most important tasks in protein sequence analysis, protein remote homology detection is critical for both basic research and practical applications. Here, we present an effective web server for protein remote homology detection called ProtDec-LTR2.0 by combining ProtDec-Learning to Rank (LTR) and pseudo protein representation. Experimental results showed that the detection performance is obviously improved. The web server provides a user-friendly interface to explore the sequence and structure information of candidate proteins and find their conserved domains by launching a multiple sequence alignment tool. The web server is free and open to all users with no login requirement at http://bioinformatics.hitsz.edu.cn/ProtDec-LTR2.0/. bliu@hit.edu.cn. © The Author 2017. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com

Entanglement and quantum superposition induced by a single photon

NASA Astrophysics Data System (ADS)

Lü, Xin-You; Zhu, Gui-Lei; Zheng, Li-Li; Wu, Ying

2018-03-01

We predict the occurrence of single-photon-induced entanglement and quantum superposition in a hybrid quantum model, introducing an optomechanical coupling into the Rabi model. Originally, it comes from the photon-dependent quantum property of the ground state featured by the proposed hybrid model. It is associated with a single-photon-induced quantum phase transition, and is immune to the A2 term of the spin-field interaction. Moreover, the obtained quantum superposition state is actually a squeezed cat state, which can significantly enhance precision in quantum metrology. This work offers an approach to manipulate entanglement and quantum superposition with a single photon, which might have potential applications in the engineering of new single-photon quantum devices, and also fundamentally broaden the regime of cavity QED.

Server-Side JavaScript Debugging: Viewing the Contents of an Object

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hampton, J.; Simons, R.

1999-04-21

JavaScript allows the definition and use of large, complex objects. Unlike some other object-oriented languages, it also allows run-time modifications not only of the values of object components, but also of the very structure of the object itself. This feature is powerful and sometimes very convenient, but it can be difficult to keep track of the object's structure and values throughout program execution. What's needed is a simple way to view the current state of an object at any point during execution. There is a debug function that is included in the Netscape server-side JavaScript environment. The function outputs themore » value(s) of the expression given as the argument to the function in the JavaScript Application Manager's debug window [SSJS].« less

CheckMyMetal: a macromolecular metal-binding validation tool

PubMed Central

Porebski, Przemyslaw J.

2017-01-01

Metals are essential in many biological processes, and metal ions are modeled in roughly 40% of the macromolecular structures in the Protein Data Bank (PDB). However, a significant fraction of these structures contain poorly modeled metal-binding sites. CheckMyMetal (CMM) is an easy-to-use metal-binding site validation server for macromolecules that is freely available at http://csgid.org/csgid/metal_sites. The CMM server can detect incorrect metal assignments as well as geometrical and other irregularities in the metal-binding sites. Guidelines for metal-site modeling and validation in macromolecules are illustrated by several practical examples grouped by the type of metal. These examples show CMM users (and crystallographers in general) problems they may encounter during the modeling of a specific metal ion. PMID:28291757

Protein model quality assessment prediction by combining fragment comparisons and a consensus Cα contact potential

PubMed Central

Zhou, Hongyi; Skolnick, Jeffrey

2009-01-01

In this work, we develop a fully automated method for the quality assessment prediction of protein structural models generated by structure prediction approaches such as fold recognition servers, or ab initio methods. The approach is based on fragment comparisons and a consensus Cα contact potential derived from the set of models to be assessed and was tested on CASP7 server models. The average Pearson linear correlation coefficient between predicted quality and model GDT-score per target is 0.83 for the 98 targets which is better than those of other quality assessment methods that participated in CASP7. Our method also outperforms the other methods by about 3% as assessed by the total GDT-score of the selected top models. PMID:18004783

Hardware Assisted Stealthy Diversity (CHECKMATE)

DTIC Science & Technology

2013-09-01

applicable across multiple architectures. Figure 29 shows an example an attack against an interpreted environment with a Java executable. CHECKMATE can...Architectures ARM PPCx86 Java VM Java VMJava VM Java Executable Attack APPROVED FOR PUBLIC RELEASE; DISTRIBUTION UNLIMITED 33 a user executes “/usr/bin/wget...Server 1 - Administration Server 2 – Database ( mySQL ) Server 3 – Web server (Mongoose) Server 4 – File server (SSH) Server 5 – Email server

PELE web server: atomistic study of biomolecular systems at your fingertips.

PubMed

Madadkar-Sobhani, Armin; Guallar, Victor

2013-07-01

PELE, Protein Energy Landscape Exploration, our novel technology based on protein structure prediction algorithms and a Monte Carlo sampling, is capable of modelling the all-atom protein-ligand dynamical interactions in an efficient and fast manner, with two orders of magnitude reduced computational cost when compared with traditional molecular dynamics techniques. PELE's heuristic approach generates trial moves based on protein and ligand perturbations followed by side chain sampling and global/local minimization. The collection of accepted steps forms a stochastic trajectory. Furthermore, several processors may be run in parallel towards a collective goal or defining several independent trajectories; the whole procedure has been parallelized using the Message Passing Interface. Here, we introduce the PELE web server, designed to make the whole process of running simulations easier and more practical by minimizing input file demand, providing user-friendly interface and producing abstract outputs (e.g. interactive graphs and tables). The web server has been implemented in C++ using Wt (http://www.webtoolkit.eu) and MySQL (http://www.mysql.com). The PELE web server, accessible at http://pele.bsc.es, is free and open to all users with no login requirement.

Estimating Concentrations of Road-Salt Constituents in Highway-Runoff from Measurements of Specific Conductance

USGS Publications Warehouse

Granato, Gregory E.; Smith, Kirk P.

1999-01-01

Discrete or composite samples of highway runoff may not adequately represent in-storm water-quality fluctuations because continuous records of water stage, specific conductance, pH, and temperature of the runoff indicate that these properties fluctuate substantially during a storm. Continuous records of water-quality properties can be used to maximize the information obtained about the stormwater runoff system being studied and can provide the context needed to interpret analyses of water samples. Concentrations of the road-salt constituents calcium, sodium, and chloride in highway runoff were estimated from theoretical and empirical relations between specific conductance and the concentrations of these ions. These relations were examined using the analysis of 233 highwayrunoff samples collected from August 1988 through March 1995 at four highway-drainage monitoring stations along State Route 25 in southeastern Massachusetts. Theoretically, the specific conductance of a water sample is the sum of the individual conductances attributed to each ionic species in solution-the product of the concentrations of each ion in milliequivalents per liter (meq/L) multiplied by the equivalent ionic conductance at infinite dilution-thereby establishing the principle of superposition. Superposition provides an estimate of actual specific conductance that is within measurement error throughout the conductance range of many natural waters, with errors of less than ?5 percent below 1,000 microsiemens per centimeter (?S/cm) and ?10 percent between 1,000 and 4,000 ?S/cm if all major ionic constituents are accounted for. A semi-empirical method (adjusted superposition) was used to adjust for concentration effects-superposition-method prediction errors at high and low concentrations-and to relate measured specific conductance to that calculated using superposition. The adjusted superposition method, which was developed to interpret the State Route 25 highway-runoff records, accounts for contributions of constituents other than calcium, sodium, and chloride in dilute waters. The adjusted superposition method also accounts for the attenuation of each constituent's contribution to conductance as ionic strength increases. Use of the adjusted superposition method generally reduced predictive error to within measurement error throughout the range of specific conductance (from 37 to 51,500 ?S/cm) in the highway runoff samples. The effects of pH, temperature, and organic constituents on the relation between concentrations of dissolved constituents and measured specific conductance were examined but these properties did not substantially affect interpretation of the Route 25 data set. Predictive abilities of the adjusted superposition method were similar to results obtained by standard regression techniques, but the adjusted superposition method has several advantages. Adjusted superposition can be applied using available published data about the constituents in precipitation, highway runoff, and the deicing chemicals applied to a highway. This semi-empirical method can be used as a predictive and diagnostic tool before a substantial number of samples are collected, but the power of the regression method is based upon a large number of water-quality analyses that may be affected by a bias in the data.

Online interactive analysis of protein structure ensembles with Bio3D-web.

PubMed

Skjærven, Lars; Jariwala, Shashank; Yao, Xin-Qiu; Grant, Barry J

2016-11-15

Bio3D-web is an online application for analyzing the sequence, structure and conformational heterogeneity of protein families. Major functionality is provided for identifying protein structure sets for analysis, their alignment and refined structure superposition, sequence and structure conservation analysis, mapping and clustering of conformations and the quantitative comparison of their predicted structural dynamics. Bio3D-web is based on the Bio3D and Shiny R packages. All major browsers are supported and full source code is available under a GPL2 license from http://thegrantlab.org/bio3d-web CONTACT: bjgrant@umich.edu or lars.skjarven@uib.no. © The Author 2016. Published by Oxford University Press.

Electronic structure and magnetic ordering in manganese hydride

NASA Astrophysics Data System (ADS)

Magnitskaya, M. V.; Kulikov, N. I.

1991-03-01

The self-consistent electron energy bands of antiferromagnetic (AFM) and non-magnetic manganese hydride are calculated using the linear muffintin orbital method (LMTO). The calculated values of equilibrium volume and of magnetic moment on the manganese site are in good agreement with experiment. The Fermi surface of paramagnetic MnH contains two nesting parts, and their superposition gives rise to AFM gap.

Multi-body Dynamic Contact Analysis Tool for Transmission Design

DTIC Science & Technology

2003-04-01

frequencies were computed in COSMIC NASTRAN, and were validated against the published experimental modal analysis [17]. • Using assumed time domain... modal superposition. • Results from the structural analysis (mode shapes or forced response) were converted into IDEAS universal format (dataset 55...ARMY RESEARCH LABORATORY Multi-body Dynamic Contact Analysis Tool for Transmission Design SBIR Phase II Final Report by

ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites.

PubMed

Konc, Janez; Miller, Benjamin T; Štular, Tanja; Lešnik, Samo; Woodcock, H Lee; Brooks, Bernard R; Janežič, Dušanka

2015-11-23

Proteins often exist only as apo structures (unligated) in the Protein Data Bank, with their corresponding holo structures (with ligands) unavailable. However, apoproteins may not represent the amino-acid residue arrangement upon ligand binding well, which is especially problematic for molecular docking. We developed the ProBiS-CHARMMing web interface by connecting the ProBiS ( http://probis.cmm.ki.si ) and CHARMMing ( http://www.charmming.org ) web servers into one functional unit that enables prediction of protein-ligand complexes and allows for their geometry optimization and interaction energy calculation. The ProBiS web server predicts ligands (small compounds, proteins, nucleic acids, and single-atom ligands) that may bind to a query protein. This is achieved by comparing its surface structure against a nonredundant database of protein structures and finding those that have binding sites similar to that of the query protein. Existing ligands found in the similar binding sites are then transposed to the query according to predictions from ProBiS. The CHARMMing web server enables, among other things, minimization and potential energy calculation for a wide variety of biomolecular systems, and it is used here to optimize the geometry of the predicted protein-ligand complex structures using the CHARMM force field and to calculate their interaction energies with the corresponding query proteins. We show how ProBiS-CHARMMing can be used to predict ligands and their poses for a particular binding site, and minimize the predicted protein-ligand complexes to obtain representations of holoproteins. The ProBiS-CHARMMing web interface is freely available for academic users at http://probis.nih.gov.

Identification of distant drug off-targets by direct superposition of binding pocket surfaces.

PubMed

Schumann, Marcel; Armen, Roger S

2013-01-01

Correctly predicting off-targets for a given molecular structure, which would have the ability to bind a large range of ligands, is both particularly difficult and important if they share no significant sequence or fold similarity with the respective molecular target ("distant off-targets"). A novel approach for identification of off-targets by direct superposition of protein binding pocket surfaces is presented and applied to a set of well-studied and highly relevant drug targets, including representative kinases and nuclear hormone receptors. The entire Protein Data Bank is searched for similar binding pockets and convincing distant off-target candidates were identified that share no significant sequence or fold similarity with the respective target structure. These putative target off-target pairs are further supported by the existence of compounds that bind strongly to both with high topological similarity, and in some cases, literature examples of individual compounds that bind to both. Also, our results clearly show that it is possible for binding pockets to exhibit a striking surface similarity, while the respective off-target shares neither significant sequence nor significant fold similarity with the respective molecular target ("distant off-target").

Identification of Distant Drug Off-Targets by Direct Superposition of Binding Pocket Surfaces

PubMed Central

Schumann, Marcel; Armen, Roger S.

2013-01-01

Correctly predicting off-targets for a given molecular structure, which would have the ability to bind a large range of ligands, is both particularly difficult and important if they share no significant sequence or fold similarity with the respective molecular target (“distant off-targets”). A novel approach for identification of off-targets by direct superposition of protein binding pocket surfaces is presented and applied to a set of well-studied and highly relevant drug targets, including representative kinases and nuclear hormone receptors. The entire Protein Data Bank is searched for similar binding pockets and convincing distant off-target candidates were identified that share no significant sequence or fold similarity with the respective target structure. These putative target off-target pairs are further supported by the existence of compounds that bind strongly to both with high topological similarity, and in some cases, literature examples of individual compounds that bind to both. Also, our results clearly show that it is possible for binding pockets to exhibit a striking surface similarity, while the respective off-target shares neither significant sequence nor significant fold similarity with the respective molecular target (“distant off-target”). PMID:24391782

Short-Term TEC Perturbations Associated With Planetary Waves Occurrence in the Ionosphere

NASA Astrophysics Data System (ADS)

Shagimuratov, I. I.; Karpov, I.; Krankowski, A.

2008-12-01

Analysis of TEC response to storm showed short-term perturbations which were observed after initial phase of geomagnetic storms. The perturbations demonstrated very well expressed latitudinal structure and were recognized on diurnal variations as surges of TEC enhancement of TEC. Ordinary such storm-time positive effect was associated with TAD. Duration of the perturbations was about 2-4 hours and their amplitude increased toward low latitudes. Such TEC perturbations have the longitudinal dependence. It is important that time location of surges have week dependence on latitude. The observed structure appeared to arrive from high latitudes, but at middle latitudes it was represented as a standing wave. It is assumed that such TEC perturbations can be produced due to superposition of the eastward and westward propagating planetary Poincare waves. The periods of these waves are usually several hours. Poincare waves can be excited at the atmosphere in storm time. At middle latitudes their superposition is as standing wave that forms observing TEC perturbations. In the report, the possibilities of application Poincare waves to the ionosphere dynamics studies are discussed and an explanation of the observed ionospheric effects is given.

The effect of tandem-ovoid titanium applicator on points A, B, bladder, and rectum doses in gynecological brachytherapy using 192Ir

PubMed Central

Sadeghi, Mohammad Hosein; Mehdizadeh, Amir; Faghihi, Reza; Moharramzadeh, Vahed; Meigooni, Ali Soleimani

2018-01-01

Purpose The dosimetry procedure by simple superposition accounts only for the self-shielding of the source and does not take into account the attenuation of photons by the applicators. The purpose of this investigation is an estimation of the effects of the tandem and ovoid applicator on dose distribution inside the phantom by MCNP5 Monte Carlo simulations. Material and methods In this study, the superposition method is used for obtaining the dose distribution in the phantom without using the applicator for a typical gynecological brachytherapy (superposition-1). Then, the sources are simulated inside the tandem and ovoid applicator to identify the effect of applicator attenuation (superposition-2), and the dose at points A, B, bladder, and rectum were compared with the results of superposition. The exact dwell positions, times of the source, and positions of the dosimetry points were determined in images of a patient and treatment data of an adult woman patient from a cancer center. The MCNP5 Monte Carlo (MC) code was used for simulation of the phantoms, applicators, and the sources. Results The results of this study showed no significant differences between the results of superposition method and the MC simulations for different dosimetry points. The difference in all important dosimetry points was found to be less than 5%. Conclusions According to the results, applicator attenuation has no significant effect on the calculated points dose, the superposition method, adding the dose of each source obtained by the MC simulation, can estimate the dose to points A, B, bladder, and rectum with good accuracy. PMID:29619061

Development of mobile preventive notification system (PreNotiS)

NASA Astrophysics Data System (ADS)

Kumar, Abhinav; Akopian, David; Chen, Philip

2009-02-01

The tasks achievable by mobile handsets continuously exceed our imagination. Statistics show that the mobile phone sales are soaring, rising exponentially year after year with predictions being that they will rise to a billion units in 2009, with a large section of these being smartphones. Mobile service providers, mobile application developers and researchers have been working closely over the past decade to bring about revolutionary and hardware and software advancements in hand-sets such as embedded digital camera, large memory capacity, accelerometer, touch sensitive screens, GPS, Wi- Fi capabilities etc. as well as in the network infrastructure to support these features. Recently we presented a multi-platform, massive data collection system from distributive sources such as cell phone users1 called PreNotiS. This technology was intended to significantly simplify the response to the events and help e.g. special agencies to gather crucial information in time and respond as quickly as possible to prevent or contain potential emergency situations and act as a massive, centralized evidence collection mechanism that effectively exploits the advancements in mobile application development platforms and the existing network infrastructure to present an easy-touse, fast and effective tool to mobile phone users. We successfully demonstrated the functionality of the client-server application suite to post user information onto the server. This paper presents a new version of the system PreNotiS, with a revised client application and with all new server capabilities. PreNotiS still puts forth the idea of having a fast, efficient client-server based application suite for mobile phones which through a highly simplified user interface will collect security/calamity based information in a structured format from first responders and relay that structured information to a central server where this data is sorted into a database in a predefined manner. This information which includes selections, images and text will be instantly available to authorities and action forces through a secure web portal thus helping them to make decisions in a timely and prompt manner. All the cell phones have self-localizing capability according to FCC E9112 mandate, thus the communicated information can be further tagged automatically by location and time information at the server making all this information available through the secure web-portal.

Accuracy of a teleported squeezed coherent-state superposition trapped into a high-Q cavity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sales, J. S.; Silva, L. F. da; Almeida, N. G. de

2011-03-15

We propose a scheme to teleport a superposition of squeezed coherent states from one mode of a lossy cavity to one mode of a second lossy cavity. Based on current experimental capabilities, we present a calculation of the fidelity demonstrating that accurate quantum teleportation can be achieved for some parameters of the squeezed coherent states superposition. The signature of successful quantum teleportation is present in the negative values of the Wigner function.

Accuracy of a teleported squeezed coherent-state superposition trapped into a high-Q cavity

NASA Astrophysics Data System (ADS)

Sales, J. S.; da Silva, L. F.; de Almeida, N. G.

2011-03-01

We propose a scheme to teleport a superposition of squeezed coherent states from one mode of a lossy cavity to one mode of a second lossy cavity. Based on current experimental capabilities, we present a calculation of the fidelity demonstrating that accurate quantum teleportation can be achieved for some parameters of the squeezed coherent states superposition. The signature of successful quantum teleportation is present in the negative values of the Wigner function.

I-TASSER: fully automated protein structure prediction in CASP8.

PubMed

Zhang, Yang

2009-01-01

The I-TASSER algorithm for 3D protein structure prediction was tested in CASP8, with the procedure fully automated in both the Server and Human sections. The quality of the server models is close to that of human ones but the human predictions incorporate more diverse templates from other servers which improve the human predictions in some of the distant homology targets. For the first time, the sequence-based contact predictions from machine learning techniques are found helpful for both template-based modeling (TBM) and template-free modeling (FM). In TBM, although the accuracy of the sequence based contact predictions is on average lower than that from template-based ones, the novel contacts in the sequence-based predictions, which are complementary to the threading templates in the weakly or unaligned regions, are important to improve the global and local packing in these regions. Moreover, the newly developed atomic structural refinement algorithm was tested in CASP8 and found to improve the hydrogen-bonding networks and the overall TM-score, which is mainly due to its ability of removing steric clashes so that the models can be generated from cluster centroids. Nevertheless, one of the major issues of the I-TASSER pipeline is the model selection where the best models could not be appropriately recognized when the correct templates are detected only by the minority of the threading algorithms. There are also problems related with domain-splitting and mirror image recognition which mainly influences the performance of I-TASSER modeling in the FM-based structure predictions. Copyright 2009 Wiley-Liss, Inc.

Chemozart: a web-based 3D molecular structure editor and visualizer platform.

PubMed

Mohebifar, Mohamad; Sajadi, Fatemehsadat

2015-01-01

Chemozart is a 3D Molecule editor and visualizer built on top of native web components. It offers an easy to access service, user-friendly graphical interface and modular design. It is a client centric web application which communicates with the server via a representational state transfer style web service. Both client-side and server-side application are written in JavaScript. A combination of JavaScript and HTML is used to draw three-dimensional structures of molecules. With the help of WebGL, three-dimensional visualization tool is provided. Using CSS3 and HTML5, a user-friendly interface is composed. More than 30 packages are used to compose this application which adds enough flexibility to it to be extended. Molecule structures can be drawn on all types of platforms and is compatible with mobile devices. No installation is required in order to use this application and it can be accessed through the internet. This application can be extended on both server-side and client-side by implementing modules in JavaScript. Molecular compounds are drawn on the HTML5 Canvas element using WebGL context. Chemozart is a chemical platform which is powerful, flexible, and easy to access. It provides an online web-based tool used for chemical visualization along with result oriented optimization for cloud based API (application programming interface). JavaScript libraries which allow creation of web pages containing interactive three-dimensional molecular structures has also been made available. The application has been released under Apache 2 License and is available from the project website https://chemozart.com.

R3D-2-MSA: the RNA 3D structure-to-multiple sequence alignment server.

PubMed

Cannone, Jamie J; Sweeney, Blake A; Petrov, Anton I; Gutell, Robin R; Zirbel, Craig L; Leontis, Neocles

2015-07-01

The RNA 3D Structure-to-Multiple Sequence Alignment Server (R3D-2-MSA) is a new web service that seamlessly links RNA three-dimensional (3D) structures to high-quality RNA multiple sequence alignments (MSAs) from diverse biological sources. In this first release, R3D-2-MSA provides manual and programmatic access to curated, representative ribosomal RNA sequence alignments from bacterial, archaeal, eukaryal and organellar ribosomes, using nucleotide numbers from representative atomic-resolution 3D structures. A web-based front end is available for manual entry and an Application Program Interface for programmatic access. Users can specify up to five ranges of nucleotides and 50 nucleotide positions per range. The R3D-2-MSA server maps these ranges to the appropriate columns of the corresponding MSA and returns the contents of the columns, either for display in a web browser or in JSON format for subsequent programmatic use. The browser output page provides a 3D interactive display of the query, a full list of sequence variants with taxonomic information and a statistical summary of distinct sequence variants found. The output can be filtered and sorted in the browser. Previous user queries can be viewed at any time by resubmitting the output URL, which encodes the search and re-generates the results. The service is freely available with no login requirement at http://rna.bgsu.edu/r3d-2-msa. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Coherent superposition of propagation-invariant laser beams

NASA Astrophysics Data System (ADS)

Soskind, R.; Soskind, M.; Soskind, Y. G.

2012-10-01

The coherent superposition of propagation-invariant laser beams represents an important beam-shaping technique, and results in new beam shapes which retain the unique property of propagation invariance. Propagation-invariant laser beam shapes depend on the order of the propagating beam, and include Hermite-Gaussian and Laguerre-Gaussian beams, as well as the recently introduced Ince-Gaussian beams which additionally depend on the beam ellipticity parameter. While the superposition of Hermite-Gaussian and Laguerre-Gaussian beams has been discussed in the past, the coherent superposition of Ince-Gaussian laser beams has not received significant attention in literature. In this paper, we present the formation of propagation-invariant laser beams based on the coherent superposition of Hermite-Gaussian, Laguerre-Gaussian, and Ince-Gaussian beams of different orders. We also show the resulting field distributions of the superimposed Ince-Gaussian laser beams as a function of the ellipticity parameter. By changing the beam ellipticity parameter, we compare the various shapes of the superimposed propagation-invariant laser beams transitioning from Laguerre-Gaussian beams at one ellipticity extreme to Hermite-Gaussian beams at the other extreme.

Bäcklund transformations for the Boussinesq equation and merging solitons

NASA Astrophysics Data System (ADS)

Rasin, Alexander G.; Schiff, Jeremy

2017-08-01

The Bäcklund transformation (BT) for the ‘good’ Boussinesq equation and its superposition principles are presented and applied. Unlike other standard integrable equations, the Boussinesq equation does not have a strictly algebraic superposition principle for 2 BTs, but it does for 3. We present this and discuss associated lattice systems. Applying the BT to the trivial solution generates both standard solitons and what we call ‘merging solitons’—solutions in which two solitary waves (with related speeds) merge into a single one. We use the superposition principles to generate a variety of interesting solutions, including superpositions of a merging soliton with 1 or 2 regular solitons, and solutions that develop a singularity in finite time which then disappears at a later finite time. We prove a Wronskian formula for the solutions obtained by applying a general sequence of BTs on the trivial solution. Finally, we obtain the standard conserved quantities of the Boussinesq equation from the BT, and show how the hierarchy of local symmetries follows in a simple manner from the superposition principle for 3 BTs.

A modified homotopy perturbation method and the axial secular frequencies of a non-linear ion trap.

PubMed

Doroudi, Alireza

2012-01-01

In this paper, a modified version of the homotopy perturbation method, which has been applied to non-linear oscillations by V. Marinca, is used for calculation of axial secular frequencies of a non-linear ion trap with hexapole and octopole superpositions. The axial equation of ion motion in a rapidly oscillating field of an ion trap can be transformed to a Duffing-like equation. With only octopole superposition the resulted non-linear equation is symmetric; however, in the presence of hexapole and octopole superpositions, it is asymmetric. This modified homotopy perturbation method is used for solving the resulting non-linear equations. As a result, the ion secular frequencies as a function of non-linear field parameters are obtained. The calculated secular frequencies are compared with the results of the homotopy perturbation method and the exact results. With only hexapole superposition, the results of this paper and the homotopy perturbation method are the same and with hexapole and octopole superpositions, the results of this paper are much more closer to the exact results compared with the results of the homotopy perturbation method.

Structure and evolution of fossil H II regions

NASA Technical Reports Server (NTRS)

Mccray, R.; Schwarz, J.

1971-01-01

The structure and evolution of a fossil H II region created by a burst of ionizing radiation from a supernova is considered. The cooling time scale for the shell is about 10 to the 6th power years. Superposition of million-year-old fossil H II regions may account for the temperature and ionization of the interstellar medium. Fossil H II regions are unstable to growth of thermal condensations. Highly ionized filamentary structures form and dissipate in about 10,000 years. Partially ionized clouds form and dissipate in about 10 to the 6th power years.

Structural transition in lanthanum gallate and transformation of the fine structure of the EPR spectrum of a Gd3+ impurity center

NASA Astrophysics Data System (ADS)

Vazhenin, V. A.; Guseva, V. B.; Fokin, A. V.; Potapov, A. P.; Artyomov, M. Yu.

2011-04-01

Abrupt changes in resonance positions, hysteretic temperature behavior, and coexistence of phases, which indicate a first-order phase transition, have been revealed from measurements of temperature dependences of the EPR spectra of Gd3+ and Mn4+ centers in the vicinity of the structural transition of lanthanum gallate. The transformation of monoclinic Gd3+ centers into trigonal Gd3+ centers upon the phase transition has been used to estimate the adequacy of two approximations of the superposition model for parameters of the zero-field splitting of the ground state.

Effects of variable thermal diffusivity on the structure of convection

NASA Astrophysics Data System (ADS)

Shcheritsa, O. V.; Getling, A. V.; Mazhorova, O. S.

2018-03-01

The structure of multiscale convection in a thermally stratified plane horizontal fluid layer is investigated by means of numerical simulations. The thermal diffusivity is assumed to produce a thin boundary sublayer convectively much more unstable than the bulk of the layer. The simulated flow is a superposition of cellular structures with three different characteristic scales. In contrast to the largest convection cells, the smaller ones are localised in the upper portion of the layer. The smallest cells are advected by the larger-scale convective flows. The simulated flow pattern qualitatively resembles that observed on the Sun.

Network characteristics for server selection in online games

NASA Astrophysics Data System (ADS)

Claypool, Mark

2008-01-01

Online gameplay is impacted by the network characteristics of players connected to the same server. Unfortunately, the network characteristics of online game servers are not well-understood, particularly for groups that wish to play together on the same server. As a step towards a remedy, this paper presents analysis of an extensive set of measurements of game servers on the Internet. Over the course of many months, actual Internet game servers were queried simultaneously by twenty-five emulated game clients, with both servers and clients spread out on the Internet. The data provides statistics on the uptime and populations of game servers over a month long period an an in-depth look at the suitability for game servers for multi-player server selection, concentrating on characteristics critical to playability--latency and fairness. Analysis finds most game servers have latencies suitable for third-person and omnipresent games, such as real-time strategy, sports and role-playing games, providing numerous server choices for game players. However, far fewer game servers have the low latencies required for first-person games, such as shooters or race games. In all cases, groups that wish to play together have a greatly reduced set of servers from which to choose because of inherent unfairness in server latencies and server selection is particularly limited as the group size increases. These results hold across different game types and even across different generations of games. The data should be useful for game developers and network researchers that seek to improve game server selection, whether for single or multiple players.

Highway rock slope management program.

DOT National Transportation Integrated Search

2001-06-30

Development of a comprehensive geotechnical database for risk management of highway rock slope problems is described. Computer software selected to program the client/server application in windows environment, components and structure of the geote...

Finite-Length Line Source Superposition Model (FLLSSM)

NASA Astrophysics Data System (ADS)

1980-03-01

A linearized thermal conduction model was developed to economically determine media temperatures in geologic repositories for nuclear wastes. Individual canisters containing either high level waste or spent fuel assemblies were represented as finite length line sources in a continuous media. The combined effects of multiple canisters in a representative storage pattern were established at selected points of interest by superposition of the temperature rises calculated for each canister. The methodology is outlined and the computer code FLLSSM which performs required numerical integrations and superposition operations is described.

Undergraduates Improve upon Published Crystal Structure in Class Assignment

ERIC Educational Resources Information Center

Horowitz, Scott; Koldewey, Philipp; Bardwell, James C.

2014-01-01

Recently, 57 undergraduate students at the University of Michigan were assigned the task of solving a crystal structure, given only the electron density map of a 1.3 Å crystal structure from the electron density server, and the position of the N-terminal amino acid. To test their knowledge of amino acid chemistry, the students were not given the…

Acyl carrier protein structural classification and normal mode analysis

PubMed Central

Cantu, David C; Forrester, Michael J; Charov, Katherine; Reilly, Peter J

2012-01-01

All acyl carrier protein primary and tertiary structures were gathered into the ThYme database. They are classified into 16 families by amino acid sequence similarity, with members of the different families having sequences with statistically highly significant differences. These classifications are supported by tertiary structure superposition analysis. Tertiary structures from a number of families are very similar, suggesting that these families may come from a single distant ancestor. Normal vibrational mode analysis was conducted on experimentally determined freestanding structures, showing greater fluctuations at chain termini and loops than in most helices. Their modes overlap more so within families than between different families. The tertiary structures of three acyl carrier protein families that lacked any known structures were predicted as well. PMID:22374859

Improved performance in CAPRI round 37 using LZerD docking and template-based modeling with combined scoring functions.

PubMed

Peterson, Lenna X; Shin, Woong-Hee; Kim, Hyungrae; Kihara, Daisuke

2018-03-01

We report our group's performance for protein-protein complex structure prediction and scoring in Round 37 of the Critical Assessment of PRediction of Interactions (CAPRI), an objective assessment of protein-protein complex modeling. We demonstrated noticeable improvement in both prediction and scoring compared to previous rounds of CAPRI, with our human predictor group near the top of the rankings and our server scorer group at the top. This is the first time in CAPRI that a server has been the top scorer group. To predict protein-protein complex structures, we used both multi-chain template-based modeling (TBM) and our protein-protein docking program, LZerD. LZerD represents protein surfaces using 3D Zernike descriptors (3DZD), which are based on a mathematical series expansion of a 3D function. Because 3DZD are a soft representation of the protein surface, LZerD is tolerant to small conformational changes, making it well suited to docking unbound and TBM structures. The key to our improved performance in CAPRI Round 37 was to combine multi-chain TBM and docking. As opposed to our previous strategy of performing docking for all target complexes, we used TBM when multi-chain templates were available and docking otherwise. We also describe the combination of multiple scoring functions used by our server scorer group, which achieved the top rank for the scorer phase. © 2017 Wiley Periodicals, Inc.

Survey Software Evaluation

DTIC Science & Technology

2009-01-01

Oracle 9i, 10g  MySQL  MS SQL Server MS SQL Server Operating System Supported Windows 2003 Server  Windows 2000 Server (32 bit...WebStar (Mac OS X)  SunOne Internet Information Services (IIS) Database Server Supported MS SQL Server  MS SQL Server  Oracle 9i, 10g...challenges of Web-based surveys are: 1) identifying the best Commercial Off the Shelf (COTS) Web-based survey packages to serve the particular

EarthServer: a Summary of Achievements in Technology, Services, and Standards

NASA Astrophysics Data System (ADS)

Baumann, Peter

2015-04-01

Big Data in the Earth sciences, the Tera- to Exabyte archives, mostly are made up from coverage data, according to ISO and OGC defined as the digital representation of some space-time varying phenomenon. Common examples include 1-D sensor timeseries, 2-D remote sensing imagery, 3D x/y/t image timese ries and x/y/z geology data, and 4-D x/y/z/t atmosphere and ocean data. Analytics on such data requires on-demand processing of sometimes significant complexity, such as getting the Fourier transform of satellite images. As network bandwidth limits prohibit transfer of such Big Data it is indispensable to devise protocols allowing clients to task flexible and fast processing on the server. The transatlantic EarthServer initiative, running from 2011 through 2014, has united 11 partners to establish Big Earth Data Analytics. A key ingredient has been flexibility for users to ask whatever they want, not impeded and complicated by system internals. The EarthServer answer to this is to use high-level, standards-based query languages which unify data and metadata search in a simple, yet powerful way. A second key ingredient is scalability. Without any doubt, scalability ultimately can only be achieved through parallelization. In the past, parallelizing cod e has been done at compile time and usually with manual intervention. The EarthServer approach is to perform a samentic-based dynamic distribution of queries fragments based on networks optimization and further criteria. The EarthServer platform is comprised by rasdaman, the pioneer and leading Array DBMS built for any-size multi-dimensional raster data being extended with support for irregular grids and general meshes; in-situ retrieval (evaluation of database queries on existing archive structures, avoiding data import and, hence, duplication); the aforementioned distributed query processing. Additionally, Web clients for multi-dimensional data visualization are being established. Client/server interfaces are strictly based on OGC and W3C standards, in particular the Web Coverage Processing Service (WCPS) which defines a high-level coverage query language. Reviewers have attested EarthServer that "With no doubt the project has been shaping the Big Earth Data landscape through the standardization activities within OGC, ISO and beyond". We present the project approach, its outcomes and impact on standardization and Big Data technology, and vistas for the future.

NEP: web server for epitope prediction based on antibody neutralization of viral strains with diverse sequences

PubMed Central

Chuang, Gwo-Yu; Liou, David; Kwong, Peter D.; Georgiev, Ivelin S.

2014-01-01

Delineation of the antigenic site, or epitope, recognized by an antibody can provide clues about functional vulnerabilities and resistance mechanisms, and can therefore guide antibody optimization and epitope-based vaccine design. Previously, we developed an algorithm for antibody-epitope prediction based on antibody neutralization of viral strains with diverse sequences and validated the algorithm on a set of broadly neutralizing HIV-1 antibodies. Here we describe the implementation of this algorithm, NEP (Neutralization-based Epitope Prediction), as a web-based server. The users must supply as input: (i) an alignment of antigen sequences of diverse viral strains; (ii) neutralization data for the antibody of interest against the same set of antigen sequences; and (iii) (optional) a structure of the unbound antigen, for enhanced prediction accuracy. The prediction results can be downloaded or viewed interactively on the antigen structure (if supplied) from the web browser using a JSmol applet. Since neutralization experiments are typically performed as one of the first steps in the characterization of an antibody to determine its breadth and potency, the NEP server can be used to predict antibody-epitope information at no additional experimental costs. NEP can be accessed on the internet at http://exon.niaid.nih.gov/nep. PMID:24782517

Remote vibration monitoring system using wireless internet data transfer

NASA Astrophysics Data System (ADS)

Lemke, John

2000-06-01

Vibrations from construction activities can affect infrastructure projects in several ways. Within the general vicinity of a construction site, vibrations can result in damage to existing structures, disturbance to people, damage to sensitive machinery, and degraded performance of precision instrumentation or motion sensitive equipment. Current practice for monitoring vibrations in the vicinity of construction sites commonly consists of measuring free field or structural motions using velocity transducers connected to a portable data acquisition unit via cables. This paper describes an innovative way to collect, process, transmit, and analyze vibration measurements obtained at construction sites. The system described measures vibration at the sensor location, performs necessary signal conditioning and digitization, and sends data to a Web server using wireless data transmission and Internet protocols. A Servlet program running on the Web server accepts the transmitted data and incorporates it into a project database. Two-way interaction between the Web-client and the Web server is accomplished through the use of a Servlet program and a Java Applet running inside a browser located on the Web client's computer. Advantages of this system over conventional vibration data logging systems include continuous unattended monitoring, reduced costs associated with field data collection, instant access to data files and graphs by project team members, and the ability to remotely modify data sampling schemes.

CABS-dock web server for the flexible docking of peptides to proteins without prior knowledge of the binding site

PubMed Central

Kurcinski, Mateusz; Jamroz, Michal; Blaszczyk, Maciej; Kolinski, Andrzej; Kmiecik, Sebastian

2015-01-01

Protein–peptide interactions play a key role in cell functions. Their structural characterization, though challenging, is important for the discovery of new drugs. The CABS-dock web server provides an interface for modeling protein–peptide interactions using a highly efficient protocol for the flexible docking of peptides to proteins. While other docking algorithms require pre-defined localization of the binding site, CABS-dock does not require such knowledge. Given a protein receptor structure and a peptide sequence (and starting from random conformations and positions of the peptide), CABS-dock performs simulation search for the binding site allowing for full flexibility of the peptide and small fluctuations of the receptor backbone. This protocol was extensively tested over the largest dataset of non-redundant protein–peptide interactions available to date (including bound and unbound docking cases). For over 80% of bound and unbound dataset cases, we obtained models with high or medium accuracy (sufficient for practical applications). Additionally, as optional features, CABS-dock can exclude user-selected binding modes from docking search or to increase the level of flexibility for chosen receptor fragments. CABS-dock is freely available as a web server at http://biocomp.chem.uw.edu.pl/CABSdock. PMID:25943545

FAF-Drugs3: a web server for compound property calculation and chemical library design

PubMed Central

Lagorce, David; Sperandio, Olivier; Baell, Jonathan B.; Miteva, Maria A.; Villoutreix, Bruno O.

2015-01-01

Drug attrition late in preclinical or clinical development is a serious economic problem in the field of drug discovery. These problems can be linked, in part, to the quality of the compound collections used during the hit generation stage and to the selection of compounds undergoing optimization. Here, we present FAF-Drugs3, a web server that can be used for drug discovery and chemical biology projects to help in preparing compound libraries and to assist decision-making during the hit selection/lead optimization phase. Since it was first described in 2006, FAF-Drugs has been significantly modified. The tool now applies an enhanced structure curation procedure, can filter or analyze molecules with user-defined or eight predefined physicochemical filters as well as with several simple ADMET (absorption, distribution, metabolism, excretion and toxicity) rules. In addition, compounds can be filtered using an updated list of 154 hand-curated structural alerts while Pan Assay Interference compounds (PAINS) and other, generally unwanted groups are also investigated. FAF-Drugs3 offers access to user-friendly html result pages and the possibility to download all computed data. The server requires as input an SDF file of the compounds; it is open to all users and can be accessed without registration at http://fafdrugs3.mti.univ-paris-diderot.fr. PMID:25883137

KOSMOS: a universal morph server for nucleic acids, proteins and their complexes.

PubMed

Seo, Sangjae; Kim, Moon Ki

2012-07-01

KOSMOS is the first online morph server to be able to address the structural dynamics of DNA/RNA, proteins and even their complexes, such as ribosomes. The key functions of KOSMOS are the harmonic and anharmonic analyses of macromolecules. In the harmonic analysis, normal mode analysis (NMA) based on an elastic network model (ENM) is performed, yielding vibrational modes and B-factor calculations, which provide insight into the potential biological functions of macromolecules based on their structural features. Anharmonic analysis involving elastic network interpolation (ENI) is used to generate plausible transition pathways between two given conformations by optimizing a topology-oriented cost function that guarantees a smooth transition without steric clashes. The quality of the computed pathways is evaluated based on their various facets, including topology, energy cost and compatibility with the NMA results. There are also two unique features of KOSMOS that distinguish it from other morph servers: (i) the versatility in the coarse-graining methods and (ii) the various connection rules in the ENM. The models enable us to analyze macromolecular dynamics with the maximum degrees of freedom by combining a variety of ENMs from full-atom to coarse-grained, backbone and hybrid models with one connection rule, such as distance-cutoff, number-cutoff or chemical-cutoff. KOSMOS is available at http://bioengineering.skku.ac.kr/kosmos.

iDBPs: a web server for the identification of DNA binding proteins

PubMed Central

Nimrod, Guy; Schushan, Maya; Szilágyi, András; Leslie, Christina; Ben-Tal, Nir

2010-01-01

Summary: The iDBPs server uses the three-dimensional (3D) structure of a query protein to predict whether it binds DNA. First, the algorithm predicts the functional region of the protein based on its evolutionary profile; the assumption is that large clusters of conserved residues are good markers of functional regions. Next, various characteristics of the predicted functional region as well as global features of the protein are calculated, such as the average surface electrostatic potential, the dipole moment and cluster-based amino acid conservation patterns. Finally, a random forests classifier is used to predict whether the query protein is likely to bind DNA and to estimate the prediction confidence. We have trained and tested the classifier on various datasets and shown that it outperformed related methods. On a dataset that reflects the fraction of DNA binding proteins (DBPs) in a proteome, the area under the ROC curve was 0.90. The application of the server to an updated version of the N-Func database, which contains proteins of unknown function with solved 3D-structure, suggested new putative DBPs for experimental studies. Availability: http://idbps.tau.ac.il/ Contact: NirB@tauex.tau.ac.il Supplementary information: Supplementary data are available at Bioinformatics online. PMID:20089514

Towards quantum superposition of a levitated nanodiamond with a NV center

NASA Astrophysics Data System (ADS)

Li, Tongcang

2015-05-01

Creating large Schrödinger's cat states with massive objects is one of the most challenging goals in quantum mechanics. We have previously achieved an important step of this goal by cooling the center-of-mass motion of a levitated microsphere from room temperature to millikelvin temperatures with feedback cooling. To generate spatial quantum superposition states with an optical cavity, however, requires a very strong quadratic coupling that is difficult to achieve. We proposed to optically trap a nanodiamond with a nitrogen-vacancy (NV) center in vacuum, and generate large spatial superposition states using the NV spin-optomechanical coupling in a strong magnetic gradient field. The large spatial superposition states can be used to study objective collapse theories of quantum mechanics. We have optically trapped nanodiamonds in air and are working towards this goal.

EON: software for long time simulations of atomic scale systems

NASA Astrophysics Data System (ADS)

Chill, Samuel T.; Welborn, Matthew; Terrell, Rye; Zhang, Liang; Berthet, Jean-Claude; Pedersen, Andreas; Jónsson, Hannes; Henkelman, Graeme

2014-07-01

The EON software is designed for simulations of the state-to-state evolution of atomic scale systems over timescales greatly exceeding that of direct classical dynamics. States are defined as collections of atomic configurations from which a minimization of the potential energy gives the same inherent structure. The time evolution is assumed to be governed by rare events, where transitions between states are uncorrelated and infrequent compared with the timescale of atomic vibrations. Several methods for calculating the state-to-state evolution have been implemented in EON, including parallel replica dynamics, hyperdynamics and adaptive kinetic Monte Carlo. Global optimization methods, including simulated annealing, basin hopping and minima hopping are also implemented. The software has a client/server architecture where the computationally intensive evaluations of the interatomic interactions are calculated on the client-side and the state-to-state evolution is managed by the server. The client supports optimization for different computer architectures to maximize computational efficiency. The server is written in Python so that developers have access to the high-level functionality without delving into the computationally intensive components. Communication between the server and clients is abstracted so that calculations can be deployed on a single machine, clusters using a queuing system, large parallel computers using a message passing interface, or within a distributed computing environment. A generic interface to the evaluation of the interatomic interactions is defined so that empirical potentials, such as in LAMMPS, and density functional theory as implemented in VASP and GPAW can be used interchangeably. Examples are given to demonstrate the range of systems that can be modeled, including surface diffusion and island ripening of adsorbed atoms on metal surfaces, molecular diffusion on the surface of ice and global structural optimization of nanoparticles.

Synthesis of generalized surface plasmon beams

NASA Astrophysics Data System (ADS)

Martinez-Niconoff, G.; Munoz-Lopez, J.; Martinez-Vara, P.

2009-08-01

Surface plasmon modes can be considered as the analogous to plane waves for homogeneous media. The extension to partially coherent surface plasmon beams is obtained by means of the incoherent superposition of the interference between surface plasmon modes whose profile is controlled associating a probability density function to the structural parameters implicit in their representation. We show computational simulations for cosine, Bessel, gaussian and dark hollow surface plasmon beams.

Atomic Schroedinger cat-like states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Enriquez-Flores, Marco; Rosas-Ortiz, Oscar; Departamento de Fisica, Cinvestav, A.P. 14-740, Mexico D.F. 07000

2010-10-11

After a short overview of the basic mathematical structure of quantum mechanics we analyze the Schroedinger's antinomic example of a living and dead cat mixed in equal parts. Superpositions of Glauber kets are shown to approximate such macroscopic states. Then, two-level atomic states are used to construct mesoscopic kittens as appropriate linear combinations of angular momentum eigenkets for j = 1/2. Some general comments close the present contribution.

Multi-Body Dynamic Contact Analysis. Tool for Transmission Design SBIR Phase II Final Report

DTIC Science & Technology

2003-04-01

shapes and natural frequencies were computed in COSMIC NASTRAN, and were validated against the published experimental modal analysis [17]. • Using...COSMIC NASTRAN via modal superposition. • Results from the structural analysis (mode shapes or forced response) were converted into IDEAS universal...ARMY RESEARCH LABORATORY Multi-body Dynamic Contact Analysis Tool for Transmission Design SBIR Phase II Final Report by

Molecular structure input on the web.

PubMed

Ertl, Peter

2010-02-02

A molecule editor, that is program for input and editing of molecules, is an indispensable part of every cheminformatics or molecular processing system. This review focuses on a special type of molecule editors, namely those that are used for molecule structure input on the web. Scientific computing is now moving more and more in the direction of web services and cloud computing, with servers scattered all around the Internet. Thus a web browser has become the universal scientific user interface, and a tool to edit molecules directly within the web browser is essential.The review covers a history of web-based structure input, starting with simple text entry boxes and early molecule editors based on clickable maps, before moving to the current situation dominated by Java applets. One typical example - the popular JME Molecule Editor - will be described in more detail. Modern Ajax server-side molecule editors are also presented. And finally, the possible future direction of web-based molecule editing, based on technologies like JavaScript and Flash, is discussed.

THttpServer class in ROOT

NASA Astrophysics Data System (ADS)

Adamczewski-Musch, Joern; Linev, Sergey

2015-12-01

The new THttpServer class in ROOT implements HTTP server for arbitrary ROOT applications. It is based on Civetweb embeddable HTTP server and provides direct access to all objects registered for the server. Objects data could be provided in different formats: binary, XML, GIF/PNG, and JSON. A generic user interface for THttpServer has been implemented with HTML/JavaScript based on JavaScript ROOT development. With any modern web browser one could list, display, and monitor objects available on the server. THttpServer is used in Go4 framework to provide HTTP interface to the online analysis.

Content Consumption and Hierarchical Structures of Web-Supported Courses

ERIC Educational Resources Information Center

Hershkovitz, Arnon; Hardof-Jaffe, Sharon; Nachmias, Rafi

2014-01-01

This study presents an empirical investigation of the relationship between the hierarchical structure of content delivered to students within a Learning Management System (LMS) and its actual consumption. To this end, campus-wide data relating to 1,203 courses were collected from the LMS' servers and were subsequently analyzed using data mining…

Structural modeling of G-protein coupled receptors: An overview on automatic web-servers.

PubMed

Busato, Mirko; Giorgetti, Alejandro

2016-08-01

Despite the significant efforts and discoveries during the last few years in G protein-coupled receptor (GPCR) expression and crystallization, the receptors with known structures to date are limited only to a small fraction of human GPCRs. The lack of experimental three-dimensional structures of the receptors represents a strong limitation that hampers a deep understanding of their function. Computational techniques are thus a valid alternative strategy to model three-dimensional structures. Indeed, recent advances in the field, together with extraordinary developments in crystallography, in particular due to its ability to capture GPCRs in different activation states, have led to encouraging results in the generation of accurate models. This, prompted the community of modelers to render their methods publicly available through dedicated databases and web-servers. Here, we present an extensive overview on these services, focusing on their advantages, drawbacks and their role in successful applications. Future challenges in the field of GPCR modeling, such as the predictions of long loop regions and the modeling of receptor activation states are presented as well. Copyright © 2016 Elsevier Ltd. All rights reserved.

BindML/BindML+: Detecting Protein-Protein Interaction Interface Propensity from Amino Acid Substitution Patterns.

PubMed

Wei, Qing; La, David; Kihara, Daisuke

2017-01-01

Prediction of protein-protein interaction sites in a protein structure provides important information for elucidating the mechanism of protein function and can also be useful in guiding a modeling or design procedures of protein complex structures. Since prediction methods essentially assess the propensity of amino acids that are likely to be part of a protein docking interface, they can help in designing protein-protein interactions. Here, we introduce BindML and BindML+ protein-protein interaction sites prediction methods. BindML predicts protein-protein interaction sites by identifying mutation patterns found in known protein-protein complexes using phylogenetic substitution models. BindML+ is an extension of BindML for distinguishing permanent and transient types of protein-protein interaction sites. We developed an interactive web-server that provides a convenient interface to assist in structural visualization of protein-protein interactions site predictions. The input data for the web-server are a tertiary structure of interest. BindML and BindML+ are available at http://kiharalab.org/bindml/ and http://kiharalab.org/bindml/plus/ .

EzMol: A Web Server Wizard for the Rapid Visualization and Image Production of Protein and Nucleic Acid Structures.

PubMed

Reynolds, Christopher R; Islam, Suhail A; Sternberg, Michael J E

2018-01-31

EzMol is a molecular visualization Web server in the form of a software wizard, located at http://www.sbg.bio.ic.ac.uk/ezmol/. It is designed for easy and rapid image manipulation and display of protein molecules, and is intended for users who need to quickly produce high-resolution images of protein molecules but do not have the time or inclination to use a software molecular visualization system. EzMol allows the upload of molecular structure files in PDB format to generate a Web page including a representation of the structure that the user can manipulate. EzMol provides intuitive options for chain display, adjusting the color/transparency of residues, side chains and protein surfaces, and for adding labels to residues. The final adjusted protein image can then be downloaded as a high-resolution image. There are a range of applications for rapid protein display, including the illustration of specific areas of a protein structure and the rapid prototyping of images. Copyright © 2018. Published by Elsevier Ltd.

Characteristics and Energy Use of Volume Servers in the United States

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fuchs, H.; Shehabi, A.; Ganeshalingam, M.

Servers’ field energy use remains poorly understood, given heterogeneous computing loads, configurable hardware and software, and operation over a wide range of management practices. This paper explores various characteristics of 1- and 2-socket volume servers that affect energy consumption, and quantifies the difference in power demand between higher-performing SPEC and ENERGY STAR servers and our best understanding of a typical server operating today. We first establish general characteristics of the U.S. installed base of volume servers from existing IDC data and the literature, before presenting information on server hardware configurations from data collection events at a major online retail website.more » We then compare cumulative distribution functions of server idle power across three separate datasets and explain the differences between them via examination of the hardware characteristics to which power draw is most sensitive. We find that idle server power demand is significantly higher than ENERGY STAR benchmarks and the industry-released energy use documented in SPEC, and that SPEC server configurations—and likely the associated power-scaling trends—are atypical of volume servers. Next, we examine recent trends in server power draw among high-performing servers across their full load range to consider how representative these trends are of all volume servers before inputting weighted average idle power load values into a recently published model of national server energy use. Finally, we present results from two surveys of IT managers (n=216) and IT vendors (n=178) that illustrate the prevalence of more-efficient equipment and operational practices in server rooms and closets; these findings highlight opportunities to improve the energy efficiency of the U.S. server stock.« less

Mechanism for chelated sulfate formation from SO2 and bis (triphenylphosphine) platinum

NASA Technical Reports Server (NTRS)

Mehandru, S. P.; Anderson, A. B.

1985-01-01

Structure and energy surface calculations using the atom superposition and electron delocalization molecular orbital theory show that the first step in the reaction between SO2 and the dioxygen complex (PPh3)2PtO2 is the coordination of SO2 with one oxygen atom of the complex, followed by metal-oxygen bond breaking and reorientation, leading to a five-membered cyclic structure. This then rearranges to form the bidentate coordinated sulfate. Alternative pathways are considered and are found to be less favorable.

Pathogenicity in POLG syndromes: DNA polymerase gamma pathogenicity prediction server and database.

PubMed

Nurminen, Anssi; Farnum, Gregory A; Kaguni, Laurie S

2017-06-01

DNA polymerase gamma (POLG) is the replicative polymerase responsible for maintaining mitochondrial DNA (mtDNA). Disorders related to its functionality are a major cause of mitochondrial disease. The clinical spectrum of POLG syndromes includes Alpers-Huttenlocher syndrome (AHS), childhood myocerebrohepatopathy spectrum (MCHS), myoclonic epilepsy myopathy sensory ataxia (MEMSA), the ataxia neuropathy spectrum (ANS) and progressive external ophthalmoplegia (PEO). We have collected all publicly available POLG-related patient data and analyzed it using our pathogenic clustering model to provide a new research and clinical tool in the form of an online server. The server evaluates the pathogenicity of both previously reported and novel mutations. There are currently 176 unique point mutations reported and found in mitochondrial patients in the gene encoding the catalytic subunit of POLG, POLG . The mutations are distributed nearly uniformly along the length of the primary amino acid sequence of the gene. Our analysis shows that most of the mutations are recessive, and that the reported dominant mutations cluster within the polymerase active site in the tertiary structure of the POLG enzyme. The POLG Pathogenicity Prediction Server (http://polg.bmb.msu.edu) is targeted at clinicians and scientists studying POLG disorders, and aims to provide the most current available information regarding the pathogenicity of POLG mutations.

DPDR-CPI, a server that predicts Drug Positioning and Drug Repositioning via Chemical-Protein Interactome.

PubMed

Luo, Heng; Zhang, Ping; Cao, Xi Hang; Du, Dizheng; Ye, Hao; Huang, Hui; Li, Can; Qin, Shengying; Wan, Chunling; Shi, Leming; He, Lin; Yang, Lun

2016-11-02

The cost of developing a new drug has increased sharply over the past years. To ensure a reasonable return-on-investment, it is useful for drug discovery researchers in both industry and academia to identify all the possible indications for early pipeline molecules. For the first time, we propose the term computational "drug candidate positioning" or "drug positioning", to describe the above process. It is distinct from drug repositioning, which identifies new uses for existing drugs and maximizes their value. Since many therapeutic effects are mediated by unexpected drug-protein interactions, it is reasonable to analyze the chemical-protein interactome (CPI) profiles to predict indications. Here we introduce the server DPDR-CPI, which can make real-time predictions based only on the structure of the small molecule. When a user submits a molecule, the server will dock it across 611 human proteins, generating a CPI profile of features that can be used for predictions. It can suggest the likelihood of relevance of the input molecule towards ~1,000 human diseases with top predictions listed. DPDR-CPI achieved an overall AUROC of 0.78 during 10-fold cross-validations and AUROC of 0.76 for the independent validation. The server is freely accessible via http://cpi.bio-x.cn/dpdr/.

ProTox: a web server for the in silico prediction of rodent oral toxicity

PubMed Central

Drwal, Malgorzata N.; Banerjee, Priyanka; Dunkel, Mathias; Wettig, Martin R.; Preissner, Robert

2014-01-01

Animal trials are currently the major method for determining the possible toxic effects of drug candidates and cosmetics. In silico prediction methods represent an alternative approach and aim to rationalize the preclinical drug development, thus enabling the reduction of the associated time, costs and animal experiments. Here, we present ProTox, a web server for the prediction of rodent oral toxicity. The prediction method is based on the analysis of the similarity of compounds with known median lethal doses (LD50) and incorporates the identification of toxic fragments, therefore representing a novel approach in toxicity prediction. In addition, the web server includes an indication of possible toxicity targets which is based on an in-house collection of protein–ligand-based pharmacophore models (‘toxicophores’) for targets associated with adverse drug reactions. The ProTox web server is open to all users and can be accessed without registration at: http://tox.charite.de/tox. The only requirement for the prediction is the two-dimensional structure of the input compounds. All ProTox methods have been evaluated based on a diverse external validation set and displayed strong performance (sensitivity, specificity and precision of 76, 95 and 75%, respectively) and superiority over other toxicity prediction tools, indicating their possible applicability for other compound classes. PMID:24838562

New Additions to the ClusPro Server Motivated by CAPRI

PubMed Central

Vajda, Sandor; Yueh, Christine; Beglov, Dmitri; Bohnuud, Tanggis; Mottarella, Scott E.; Xia, Bing; Hall, David R.; Kozakov, Dima

2016-01-01

The heavily used protein-protein docking server ClusPro performs three computational steps as follows: (1) rigid body docking, (2) RMSD based clustering of the 1000 lowest energy structures, and (3) the removal of steric clashes by energy minimization. In response to challenges encountered in recent CAPRI targets, we added three new options to ClusPro. These are (1) accounting for Small Angle X-ray Scattering (SAXS) data in docking; (2) considering pairwise interaction data as restraints; and (3) enabling discrimination between biological and crystallographic dimers. In addition, we have developed an extremely fast docking algorithm based on 5D rotational manifold FFT, and an algorithm for docking flexible peptides that include known sequence motifs. We feel that these developments will further improve the utility of ClusPro. However, CAPRI emphasized several shortcomings of the current server, including the problem of selecting the right energy parameters among the five options provided, and the problem of selecting the best models among the 10 generated for each parameter set. In addition, results convinced us that further development is needed for docking homology models. Finally we discuss the difficulties we have encountered when attempting to develop a refinement algorithm that would be computationally efficient enough for inclusion in a heavily used server. PMID:27936493

Development of a novel SCADA system for laboratory testing.

PubMed

Patel, M; Cole, G R; Pryor, T L; Wilmot, N A

2004-07-01

This document summarizes the supervisory control and data acquisition (SCADA) system that allows communication with, and controlling the output of, various I/O devices in the renewable energy systems and components test facility RESLab. This SCADA system differs from traditional SCADA systems in that it supports a continuously changing operating environment depending on the test to be performed. The SCADA System is based on the concept of having one Master I/O Server and multiple client computer systems. This paper describes the main features and advantages of this dynamic SCADA system, the connections of various field devices to the master I/O server, the device servers, and numerous software features used in the system. The system is based on the graphical programming language "LabVIEW" and its "Datalogging and Supervisory Control" (DSC) module. The DSC module supports a real-time database called the "tag engine," which performs the I/O operations with all field devices attached to the master I/O server and communications with the other tag engines running on the client computers connected via a local area network. Generic and detailed communication block diagrams illustrating the hierarchical structure of this SCADA system are presented. The flow diagram outlining a complete test performed using this system in one of its standard configurations is described.

AlignMe—a membrane protein sequence alignment web server

PubMed Central

Stamm, Marcus; Staritzbichler, René; Khafizov, Kamil; Forrest, Lucy R.

2014-01-01

We present a web server for pair-wise alignment of membrane protein sequences, using the program AlignMe. The server makes available two operational modes of AlignMe: (i) sequence to sequence alignment, taking two sequences in fasta format as input, combining information about each sequence from multiple sources and producing a pair-wise alignment (PW mode); and (ii) alignment of two multiple sequence alignments to create family-averaged hydropathy profile alignments (HP mode). For the PW sequence alignment mode, four different optimized parameter sets are provided, each suited to pairs of sequences with a specific similarity level. These settings utilize different types of inputs: (position-specific) substitution matrices, secondary structure predictions and transmembrane propensities from transmembrane predictions or hydrophobicity scales. In the second (HP) mode, each input multiple sequence alignment is converted into a hydrophobicity profile averaged over the provided set of sequence homologs; the two profiles are then aligned. The HP mode enables qualitative comparison of transmembrane topologies (and therefore potentially of 3D folds) of two membrane proteins, which can be useful if the proteins have low sequence similarity. In summary, the AlignMe web server provides user-friendly access to a set of tools for analysis and comparison of membrane protein sequences. Access is available at http://www.bioinfo.mpg.de/AlignMe PMID:24753425

Mobile Assisted Security in Wireless Sensor Networks

DTIC Science & Technology

2015-08-03

server from Google’s DNS, Chromecast and the content server does the 3-way TCP Handshake which is followed by Client Hello and Server Hello TLS messages...utilized TLS v1.2, except NTP servers and google’s DNS server. In the TLS v1.2, after handshake, client and server sends Client Hello and Server Hello ...Messages in order. In Client Hello messages, client offers a list of Cipher Suites that it supports. Each Cipher Suite defines the key exchange algorithm

Development of a statewide landslide inventory program.

DOT National Transportation Integrated Search

2003-02-01

Development of a comprehensive geotechnical database for risk management of highway landslide problems is described. Computer software selected to program the client/server application in a data window, components and structure of the geotechnical da...

Striped Data Server for Scalable Parallel Data Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chang, Jin; Gutsche, Oliver; Mandrichenko, Igor

A columnar data representation is known to be an efficient way for data storage, specifically in cases when the analysis is often done based only on a small fragment of the available data structures. A data representation like Apache Parquet is a step forward from a columnar representation, which splits data horizontally to allow for easy parallelization of data analysis. Based on the general idea of columnar data storage, working on the [LDRD Project], we have developed a striped data representation, which, we believe, is better suited to the needs of High Energy Physics data analysis. A traditional columnar approachmore » allows for efficient data analysis of complex structures. While keeping all the benefits of columnar data representations, the striped mechanism goes further by enabling easy parallelization of computations without requiring special hardware. We will present an implementation and some performance characteristics of such a data representation mechanism using a distributed no-SQL database or a local file system, unified under the same API and data representation model. The representation is efficient and at the same time simple so that it allows for a common data model and APIs for wide range of underlying storage mechanisms such as distributed no-SQL databases and local file systems. Striped storage adopts Numpy arrays as its basic data representation format, which makes it easy and efficient to use in Python applications. The Striped Data Server is a web service, which allows to hide the server implementation details from the end user, easily exposes data to WAN users, and allows to utilize well known and developed data caching solutions to further increase data access efficiency. We are considering the Striped Data Server as the core of an enterprise scale data analysis platform for High Energy Physics and similar areas of data processing. We have been testing this architecture with a 2TB dataset from a CMS dark matter search and plan to expand it to multiple 100 TB or even PB scale. We will present the striped format, Striped Data Server architecture and performance test results.« less

An object-oriented design for automated navigation of semantic networks inside a medical data dictionary.

PubMed

Ruan, W; Bürkle, T; Dudeck, J

2000-01-01

In this paper we present a data dictionary server for the automated navigation of information sources. The underlying knowledge is represented within a medical data dictionary. The mapping between medical terms and information sources is based on a semantic network. The key aspect of implementing the dictionary server is how to represent the semantic network in a way that is easier to navigate and to operate, i.e. how to abstract the semantic network and to represent it in memory for various operations. This paper describes an object-oriented design based on Java that represents the semantic network in terms of a group of objects. A node and its relationships to its neighbors are encapsulated in one object. Based on such a representation model, several operations have been implemented. They comprise the extraction of parts of the semantic network which can be reached from a given node as well as finding all paths between a start node and a predefined destination node. This solution is independent of any given layout of the semantic structure. Therefore the module, called Giessen Data Dictionary Server can act independent of a specific clinical information system. The dictionary server will be used to present clinical information, e.g. treatment guidelines or drug information sources to the clinician in an appropriate working context. The server is invoked from clinical documentation applications which contain an infobutton. Automated navigation will guide the user to all the information relevant to her/his topic, which is currently available inside our closed clinical network.

Interactive Machine Learning at Scale with CHISSL

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arendt, Dustin L.; Grace, Emily A.; Volkova, Svitlana

We demonstrate CHISSL, a scalable client-server system for real-time interactive machine learning. Our system is capa- ble of incorporating user feedback incrementally and imme- diately without a structured or pre-defined prediction task. Computation is partitioned between a lightweight web-client and a heavyweight server. The server relies on representation learning and agglomerative clustering to learn a dendrogram, a hierarchical approximation of a representation space. The client uses only this dendrogram to incorporate user feedback into the model via transduction. Distances and predictions for each unlabeled instance are updated incrementally and deter- ministically, with O(n) space and time complexity. Our al- gorithmmore » is implemented in a functional prototype, designed to be easy to use by non-experts. The prototype organizes the large amounts of data into recommendations. This allows the user to interact with actual instances by dragging and drop- ping to provide feedback in an intuitive manner. We applied CHISSL to several domains including cyber, social media, and geo-temporal analysis.« less

The web server of IBM's Bioinformatics and Pattern Discovery group: 2004 update

PubMed Central

Huynh, Tien; Rigoutsos, Isidore

2004-01-01

In this report, we provide an update on the services and content which are available on the web server of IBM's Bioinformatics and Pattern Discovery group. The server, which is operational around the clock, provides access to a large number of methods that have been developed and published by the group's members. There is an increasing number of problems that these tools can help tackle; these problems range from the discovery of patterns in streams of events and the computation of multiple sequence alignments, to the discovery of genes in nucleic acid sequences, the identification—directly from sequence—of structural deviations from α-helicity and the annotation of amino acid sequences for antimicrobial activity. Additionally, annotations for more than 130 archaeal, bacterial, eukaryotic and viral genomes are now available on-line and can be searched interactively. The tools and code bundles continue to be accessible from http://cbcsrv.watson.ibm.com/Tspd.html whereas the genomics annotations are available at http://cbcsrv.watson.ibm.com/Annotations/. PMID:15215340

The web server of IBM's Bioinformatics and Pattern Discovery group: 2004 update.

PubMed

Huynh, Tien; Rigoutsos, Isidore

2004-07-01

In this report, we provide an update on the services and content which are available on the web server of IBM's Bioinformatics and Pattern Discovery group. The server, which is operational around the clock, provides access to a large number of methods that have been developed and published by the group's members. There is an increasing number of problems that these tools can help tackle; these problems range from the discovery of patterns in streams of events and the computation of multiple sequence alignments, to the discovery of genes in nucleic acid sequences, the identification--directly from sequence--of structural deviations from alpha-helicity and the annotation of amino acid sequences for antimicrobial activity. Additionally, annotations for more than 130 archaeal, bacterial, eukaryotic and viral genomes are now available on-line and can be searched interactively. The tools and code bundles continue to be accessible from http://cbcsrv.watson.ibm.com/Tspd.html whereas the genomics annotations are available at http://cbcsrv.watson.ibm.com/Annotations/.

MetCCS predictor: a web server for predicting collision cross-section values of metabolites in ion mobility-mass spectrometry based metabolomics.

PubMed

Zhou, Zhiwei; Xiong, Xin; Zhu, Zheng-Jiang

2017-07-15

In metabolomics, rigorous structural identification of metabolites presents a challenge for bioinformatics. The use of collision cross-section (CCS) values of metabolites derived from ion mobility-mass spectrometry effectively increases the confidence of metabolite identification, but this technique suffers from the limit number of available CCS values. Currently, there is no software available for rapidly generating the metabolites' CCS values. Here, we developed the first web server, namely, MetCCS Predictor, for predicting CCS values. It can predict the CCS values of metabolites using molecular descriptors within a few seconds. Common users with limited background on bioinformatics can benefit from this software and effectively improve the metabolite identification in metabolomics. The web server is freely available at: http://www.metabolomics-shanghai.org/MetCCS/ . jiangzhu@sioc.ac.cn. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

Control Surface Interaction Effects of the Active Aeroelastic Wing Wind Tunnel Model

NASA Technical Reports Server (NTRS)

Heeg, Jennifer

2006-01-01

This paper presents results from testing the Active Aeroelastic Wing wind tunnel model in NASA Langley s Transonic Dynamics Tunnel. The wind tunnel test provided an opportunity to study aeroelastic system behavior under combined control surface deflections, testing for control surface interaction effects. Control surface interactions were observed in both static control surface actuation testing and dynamic control surface oscillation testing. The primary method of evaluating interactions was examination of the goodness of the linear superposition assumptions. Responses produced by independently actuating single control surfaces were combined and compared with those produced by simultaneously actuating and oscillating multiple control surfaces. Adjustments to the data were required to isolate the control surface influences. Using dynamic data, the task increases, as both the amplitude and phase have to be considered in the data corrections. The goodness of static linear superposition was examined and analysis of variance was used to evaluate significant factors influencing that goodness. The dynamic data showed interaction effects in both the aerodynamic measurements and the structural measurements.

Certification of windshear performance with RTCA class D radomes

NASA Technical Reports Server (NTRS)

Mathews, Bruce D.; Miller, Fran; Rittenhouse, Kirk; Barnett, Lee; Rowe, William

1994-01-01

Superposition testing of detection range performance forms a digital signal for input into a simulation of signal and data processing equipment and algorithms to be employed in a sensor system for advanced warning of hazardous windshear. For suitable pulse-Doppler radar, recording of the digital data at the input to the digital signal processor furnishes a realistic operational scenario and environmentally responsive clutter signal including all sidelobe clutter, ground moving target indications (GMTI), and large signal spurious due to mainbeam clutter and/or RFI respective of the urban airport clutter and aircraft scenarios (approach and landing antenna pointing). For linear radar system processes, a signal at the same point in the process from a hazard phenomena may be calculated from models of the scattering phenomena, for example, as represented in fine 3 dimensional reflectivity and velocity grid structures. Superposition testing furnishes a competing signal environment for detection and warning time performance confirmation of phenomena uncontrollable in a natural environment.

Engineering and manipulating exciton wave packets

NASA Astrophysics Data System (ADS)

Zang, Xiaoning; Montangero, Simone; Carr, Lincoln D.; Lusk, Mark T.

2017-05-01

When a semiconductor absorbs light, the resulting electron-hole superposition amounts to a uncontrolled quantum ripple that eventually degenerates into diffusion. If the conformation of these excitonic superpositions could be engineered, though, they would constitute a new means of transporting information and energy. We show that properly designed laser pulses can be used to create such excitonic wave packets. They can be formed with a prescribed speed, direction, and spectral make-up that allows them to be selectively passed, rejected, or even dissociated using superlattices. Their coherence also provides a handle for manipulation using active, external controls. Energy and information can be conveniently processed and subsequently removed at a distant site by reversing the original procedure to produce a stimulated emission. The ability to create, manage, and remove structured excitons comprises the foundation for optoexcitonic circuits with application to a wide range of quantum information, energy, and light-flow technologies. The paradigm is demonstrated using both tight-binding and time-domain density functional theory simulations.

Protein single-model quality assessment by feature-based probability density functions.

PubMed

Cao, Renzhi; Cheng, Jianlin

2016-04-04

Protein quality assessment (QA) has played an important role in protein structure prediction. We developed a novel single-model quality assessment method-Qprob. Qprob calculates the absolute error for each protein feature value against the true quality scores (i.e. GDT-TS scores) of protein structural models, and uses them to estimate its probability density distribution for quality assessment. Qprob has been blindly tested on the 11th Critical Assessment of Techniques for Protein Structure Prediction (CASP11) as MULTICOM-NOVEL server. The official CASP result shows that Qprob ranks as one of the top single-model QA methods. In addition, Qprob makes contributions to our protein tertiary structure predictor MULTICOM, which is officially ranked 3rd out of 143 predictors. The good performance shows that Qprob is good at assessing the quality of models of hard targets. These results demonstrate that this new probability density distribution based method is effective for protein single-model quality assessment and is useful for protein structure prediction. The webserver of Qprob is available at: http://calla.rnet.missouri.edu/qprob/. The software is now freely available in the web server of Qprob.

OPeNDAP Server4: Buidling a High-Performance Server for the DAP by Leveraging Existing Software

NASA Astrophysics Data System (ADS)

Potter, N.; West, P.; Gallagher, J.; Garcia, J.; Fox, P.

2006-12-01

OPeNDAP has been working in conjunction with NCAR/ESSL/HAO to develop a modular, high performance data server that will be the successor to the current OPeNDAP data server. The new server, called Server4, is really two servers: A 'Back-End' data server which reads information from various types of data sources and packages the results in DAP objects; and A 'Front-End' which receives client DAP request and then decides how use features of the Back-End data server to build the correct responses. This architecture can be configured in several interesting ways: The Front- and Back-End components can be run on either the same or different machines, depending on security and performance needs, new Front-End software can be written to support other network data access protocols and local applications can interact directly with the Back-End data server. This new server's Back-End component will use the server infrastructure developed by HAO for use with the Earth System Grid II project. Extensions needed to use it as part of the new OPeNDAP server were minimal. The HAO server was modified so that it loads 'data handlers' at run-time. Each data handler module only needs to satisfy a simple interface which both enabled the existing data handlers written for the old OPeNDAP server to be directly used and also simplifies writing new handlers from scratch. The Back-End server leverages high- performance features developed for the ESG II project, so applications that can interact with it directly can read large volumes of data efficiently. The Front-End module of Server4 uses the Java Servlet system in place of the Common Gateway Interface (CGI) used in the past. New front-end modules can be written to support different network data access protocols, so that same server will ultimately be able to support more than the DAP/2.0 protocol. As an example, we will discuss a SOAP interface that's currently in development. In addition to support for DAP/2.0 and prototypical support for a SOAP interface, the new server includes support for the THREDDS cataloging protocol. THREDDS is tightly integrated into the Front-End of Server4. The Server4 Front-End can make full use of the advanced THREDDS features such as attribute specification and inheritance, custom catalogs which segue into automatically generated catalogs as well as providing a default behavior which requires almost no catalog configuration.

An extensible and lightweight architecture for adaptive server applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gorton, Ian; Liu, Yan; Trivedi, Nihar

2008-07-10

Server applications augmented with behavioral adaptation logic can react to environmental changes, creating self-managing server applications with improved quality of service at runtime. However, developing adaptive server applications is challenging due to the complexity of the underlying server technologies and highly dynamic application environments. This paper presents an architecture framework, the Adaptive Server Framework (ASF), to facilitate the development of adaptive behavior for legacy server applications. ASF provides a clear separation between the implementation of adaptive behavior and the business logic of the server application. This means a server application can be extended with programmable adaptive features through the definitionmore » and implementation of control components defined in ASF. Furthermore, ASF is a lightweight architecture in that it incurs low CPU overhead and memory usage. We demonstrate the effectiveness of ASF through a case study, in which a server application dynamically determines the resolution and quality to scale an image based on the load of the server and network connection speed. The experimental evaluation demonstrates the erformance gains possible by adaptive behavior and the low overhead introduced by ASF.« less

The personal receiving document management and the realization of email function in OAS

NASA Astrophysics Data System (ADS)

Li, Biqing; Li, Zhao

2017-05-01

This software is an independent software system, suitable for small and medium enterprises, contains personal office, scientific research project management and system management functions, independently run in relevant environment, and to solve practical needs. This software is an independent software system, using the current popular B/S (browser/server) structure and ASP.NET technology development, using the Windows 7 operating system, Microsoft SQL Server2005 Visual2008 and database as a development platform, suitable for small and medium enterprises, contains personal office, scientific research project management and system management functions, independently run in relevant environment, and to solve practical needs.

Client/Server data serving for high performance computing

NASA Technical Reports Server (NTRS)

Wood, Chris

1994-01-01

This paper will attempt to examine the industry requirements for shared network data storage and sustained high speed (10's to 100's to thousands of megabytes per second) network data serving via the NFS and FTP protocol suite. It will discuss the current structural and architectural impediments to achieving these sorts of data rates cost effectively today on many general purpose servers and will describe and architecture and resulting product family that addresses these problems. The sustained performance levels that were achieved in the lab will be shown as well as a discussion of early customer experiences utilizing both the HIPPI-IP and ATM OC3-IP network interfaces.

DspaceOgre 3D Graphics Visualization Tool

NASA Technical Reports Server (NTRS)

Jain, Abhinandan; Myin, Steven; Pomerantz, Marc I.

2011-01-01

This general-purpose 3D graphics visualization C++ tool is designed for visualization of simulation and analysis data for articulated mechanisms. Examples of such systems are vehicles, robotic arms, biomechanics models, and biomolecular structures. DspaceOgre builds upon the open-source Ogre3D graphics visualization library. It provides additional classes to support the management of complex scenes involving multiple viewpoints and different scene groups, and can be used as a remote graphics server. This software provides improved support for adding programs at the graphics processing unit (GPU) level for improved performance. It also improves upon the messaging interface it exposes for use as a visualization server.

T.Rex Visual Analytics for Transactional Exploration

ScienceCinema

None

2018-01-16

T.Rex is PNNL's visual analytics tool that specializes in tabular structured data, like you might open with Excel. It's a client-server application, allowing the server to do a lot of the heavy lifting and the client to open spreadsheets with millions of rows. With datasets of that size, especially if you're unfamiliar with the contents, it's very hard to get a good grasp of what's in it using traditional tools. With T.Rex, the multiple views allow you to see categorical, temporal, numerical, relational, and summary data. The interactivity lets you look across your data and see how things relate to each other.

T.Rex Visual Analytics for Transactional Exploration

DOE Office of Scientific and Technical Information (OSTI.GOV)

None

2014-07-01

T.Rex is PNNL's visual analytics tool that specializes in tabular structured data, like you might open with Excel. It's a client-server application, allowing the server to do a lot of the heavy lifting and the client to open spreadsheets with millions of rows. With datasets of that size, especially if you're unfamiliar with the contents, it's very hard to get a good grasp of what's in it using traditional tools. With T.Rex, the multiple views allow you to see categorical, temporal, numerical, relational, and summary data. The interactivity lets you look across your data and see how things relate tomore » each other.« less

ProBiS tools (algorithm, database, and web servers) for predicting and modeling of biologically interesting proteins.

PubMed

Konc, Janez; Janežič, Dušanka

2017-09-01

ProBiS (Protein Binding Sites) Tools consist of algorithm, database, and web servers for prediction of binding sites and protein ligands based on the detection of structurally similar binding sites in the Protein Data Bank. In this article, we review the operations that ProBiS Tools perform, provide comments on the evolution of the tools, and give some implementation details. We review some of its applications to biologically interesting proteins. ProBiS Tools are freely available at http://probis.cmm.ki.si and http://probis.nih.gov. Copyright © 2017 Elsevier Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Góźdź, A., E-mail: andrzej.gozdz@umcs.lublin.pl; Góźdź, M., E-mail: mgozdz@kft.umcs.lublin.pl

The theory of neutrino oscillations rests on the assumption, that the interaction basis and the physical (mass) basis of neutrino states are different. Therefore neutrino is produced in a certain welldefined superposition of three mass eigenstates, which propagate separately and may be detected as a different superposition. This is called flavor oscillations. It is, however, not clear why neutrinos behave this way, i.e., what is the underlying mechanism which leads to the production of a superposition of physical states in a single reaction. In this paper we argue, that one of the reasons may be connected with the temporal structuremore » of the process. In order to discuss the role of time in processes on the quantum level, we use a special formulation of the quantum mechanics, which is based on the projection time evolution. We arrive at the conclusion, that for short reaction times the formation of a superposition of states of similar masses is natural.« less

Experimental superposition of orders of quantum gates

PubMed Central

Procopio, Lorenzo M.; Moqanaki, Amir; Araújo, Mateus; Costa, Fabio; Alonso Calafell, Irati; Dowd, Emma G.; Hamel, Deny R.; Rozema, Lee A.; Brukner, Časlav; Walther, Philip

2015-01-01

Quantum computers achieve a speed-up by placing quantum bits (qubits) in superpositions of different states. However, it has recently been appreciated that quantum mechanics also allows one to ‘superimpose different operations'. Furthermore, it has been shown that using a qubit to coherently control the gate order allows one to accomplish a task—determining if two gates commute or anti-commute—with fewer gate uses than any known quantum algorithm. Here we experimentally demonstrate this advantage, in a photonic context, using a second qubit to control the order in which two gates are applied to a first qubit. We create the required superposition of gate orders by using additional degrees of freedom of the photons encoding our qubits. The new resource we exploit can be interpreted as a superposition of causal orders, and could allow quantum algorithms to be implemented with an efficiency unlikely to be achieved on a fixed-gate-order quantum computer. PMID:26250107

DOE Office of Scientific and Technical Information (OSTI.GOV)

Not Available

This report was prepared at the request of the Lawrence Livermore Laboratory (LLL) to provide background information for analyzing soil-structure interaction by the frequency-independent impedance function approach. LLL is conducting such analyses as part of its seismic review of selected operating plants under the Systematic Evaluation Program for the US Nuclear Regulatory Commission. The analytical background and basic assumptionsof the impedance function theory are briefly reviewed, and the role of radiation damping in soil-structure interaction analysis is discussed. The validity of modeling soil-structure interaction by using frequency-independent functions is evaluated based on data from several field tests. Finally, the recommendedmore » procedures for performing soil-structure interaction analyses are discussed with emphasis on the modal superposition method.« less

Approximate analytical solutions in the analysis of elastic structures of complex geometry

NASA Astrophysics Data System (ADS)

Goloskokov, Dmitriy P.; Matrosov, Alexander V.

2018-05-01

A method of analytical decomposition for analysis plane structures of a complex configuration is presented. For each part of the structure in the form of a rectangle all the components of the stress-strain state are constructed by the superposition method. The method is based on two solutions derived in the form of trigonometric series with unknown coefficients using the method of initial functions. The coefficients are determined from the system of linear algebraic equations obtained while satisfying the boundary conditions and the conditions for joining the structure parts. The components of the stress-strain state of a bent plate with holes are calculated using the analytical decomposition method.

Thirty Meter Telescope (TMT) Narrow Field Infrared Adaptive Optics System (NFIRAOS) real-time controller preliminary architecture

NASA Astrophysics Data System (ADS)

Kerley, Dan; Smith, Malcolm; Dunn, Jennifer; Herriot, Glen; Véran, Jean-Pierre; Boyer, Corinne; Ellerbroek, Brent; Gilles, Luc; Wang, Lianqi

2016-08-01

The Narrow Field Infrared Adaptive Optics System (NFIRAOS) is the first light Adaptive Optics (AO) system for the Thirty Meter Telescope (TMT). A critical component of NFIRAOS is the Real-Time Controller (RTC) subsystem which provides real-time wavefront correction by processing wavefront information to compute Deformable Mirror (DM) and Tip/Tilt Stage (TTS) commands. The National Research Council of Canada - Herzberg (NRC-H), in conjunction with TMT, has developed a preliminary design for the NFIRAOS RTC. The preliminary architecture for the RTC is comprised of several Linux-based servers. These servers are assigned various roles including: the High-Order Processing (HOP) servers, the Wavefront Corrector Controller (WCC) server, the Telemetry Engineering Display (TED) server, the Persistent Telemetry Storage (PTS) server, and additional testing and spare servers. There are up to six HOP servers that accept high-order wavefront pixels, and perform parallelized pixel processing and wavefront reconstruction to produce wavefront corrector error vectors. The WCC server performs low-order mode processing, and synchronizes and aggregates the high-order wavefront corrector error vectors from the HOP servers to generate wavefront corrector commands. The Telemetry Engineering Display (TED) server is the RTC interface to TMT and other subsystems. The TED server receives all external commands and dispatches them to the rest of the RTC servers and is responsible for aggregating several offloading and telemetry values that are reported to other subsystems within NFIRAOS and TMT. The TED server also provides the engineering GUIs and real-time displays. The Persistent Telemetry Storage (PTS) server contains fault tolerant data storage that receives and stores telemetry data, including data for Point-Spread Function Reconstruction (PSFR).

Proposal for a new CAPE-OPEN Object Model

EPA Science Inventory

Process simulation applications require the exchange of significant amounts of data between the flowsheet environment, unit operation model, and thermodynamic server. Packing and unpacking various data types and exchanging data using structured text-based architectures, including...

A novel algorithm for the calculation of physical and biological irradiation quantities in scanned ion beam therapy: the beamlet superposition approach

NASA Astrophysics Data System (ADS)

Russo, G.; Attili, A.; Battistoni, G.; Bertrand, D.; Bourhaleb, F.; Cappucci, F.; Ciocca, M.; Mairani, A.; Milian, F. M.; Molinelli, S.; Morone, M. C.; Muraro, S.; Orts, T.; Patera, V.; Sala, P.; Schmitt, E.; Vivaldo, G.; Marchetto, F.

2016-01-01

The calculation algorithm of a modern treatment planning system for ion-beam radiotherapy should ideally be able to deal with different ion species (e.g. protons and carbon ions), to provide relative biological effectiveness (RBE) evaluations and to describe different beam lines. In this work we propose a new approach for ion irradiation outcomes computations, the beamlet superposition (BS) model, which satisfies these requirements. This model applies and extends the concepts of previous fluence-weighted pencil-beam algorithms to quantities of radiobiological interest other than dose, i.e. RBE- and LET-related quantities. It describes an ion beam through a beam-line specific, weighted superposition of universal beamlets. The universal physical and radiobiological irradiation effect of the beamlets on a representative set of water-like tissues is evaluated once, coupling the per-track information derived from FLUKA Monte Carlo simulations with the radiobiological effectiveness provided by the microdosimetric kinetic model and the local effect model. Thanks to an extension of the superposition concept, the beamlet irradiation action superposition is applicable for the evaluation of dose, RBE and LET distributions. The weight function for the beamlets superposition is derived from the beam phase space density at the patient entrance. A general beam model commissioning procedure is proposed, which has successfully been tested on the CNAO beam line. The BS model provides the evaluation of different irradiation quantities for different ions, the adaptability permitted by weight functions and the evaluation speed of analitical approaches. Benchmarking plans in simple geometries and clinical plans are shown to demonstrate the model capabilities.

Kinefold web server for RNA/DNA folding path and structure prediction including pseudoknots and knots

PubMed Central

Xayaphoummine, A.; Bucher, T.; Isambert, H.

2005-01-01

The Kinefold web server provides a web interface for stochastic folding simulations of nucleic acids on second to minute molecular time scales. Renaturation or co-transcriptional folding paths are simulated at the level of helix formation and dissociation in agreement with the seminal experimental results. Pseudoknots and topologically ‘entangled’ helices (i.e. knots) are efficiently predicted taking into account simple geometrical and topological constraints. To encourage interactivity, simulations launched as immediate jobs are automatically stopped after a few seconds and return adapted recommendations. Users can then choose to continue incomplete simulations using the batch queuing system or go back and modify suggested options in their initial query. Detailed output provide (i) a series of low free energy structures, (ii) an online animated folding path and (iii) a programmable trajectory plot focusing on a few helices of interest to each user. The service can be accessed at . PMID:15980546

Energy Efficiency in Small Server Rooms: Field Surveys and Findings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cheung, Iris; Greenberg, Steve; Mahdavi, Roozbeh

Fifty-seven percent of US servers are housed in server closets, server rooms, and localized data centers, in what are commonly referred to as small server rooms, which comprise 99percent of all server spaces in the US. While many mid-tier and enterprise-class data centers are owned by large corporations that consider energy efficiency a goal to minimize business operating costs, small server rooms typically are not similarly motivated. They are characterized by decentralized ownership and management and come in many configurations, which creates a unique set of efficiency challenges. To develop energy efficiency strategies for these spaces, we surveyed 30 smallmore » server rooms across eight institutions, and selected four of them for detailed assessments. The four rooms had Power Usage Effectiveness (PUE) values ranging from 1.5 to 2.1. Energy saving opportunities ranged from no- to low-cost measures such as raising cooling set points and better airflow management, to more involved but cost-effective measures including server consolidation and virtualization, and dedicated cooling with economizers. We found that inefficiencies mainly resulted from organizational rather than technical issues. Because of the inherent space and resource limitations, the most effective measure is to operate servers through energy-efficient cloud-based services or well-managed larger data centers, rather than server rooms. Backup power requirement, and IT and cooling efficiency should be evaluated to minimize energy waste in the server space. Utility programs are instrumental in raising awareness and spreading technical knowledge on server operation, and the implementation of energy efficiency measures in small server rooms.« less

Building a knowledge-based statistical potential by capturing high-order inter-residue interactions and its applications in protein secondary structure assessment.

PubMed

Li, Yaohang; Liu, Hui; Rata, Ionel; Jakobsson, Eric

2013-02-25

The rapidly increasing number of protein crystal structures available in the Protein Data Bank (PDB) has naturally made statistical analyses feasible in studying complex high-order inter-residue correlations. In this paper, we report a context-based secondary structure potential (CSSP) for assessing the quality of predicted protein secondary structures generated by various prediction servers. CSSP is a sequence-position-specific knowledge-based potential generated based on the potentials of mean force approach, where high-order inter-residue interactions are taken into consideration. The CSSP potential is effective in identifying secondary structure predictions with good quality. In 56% of the targets in the CB513 benchmark, the optimal CSSP potential is able to recognize the native secondary structure or a prediction with Q3 accuracy higher than 90% as best scored in the predicted secondary structures generated by 10 popularly used secondary structure prediction servers. In more than 80% of the CB513 targets, the predicted secondary structures with the lowest CSSP potential values yield higher than 80% Q3 accuracy. Similar performance of CSSP is found on the CASP9 targets as well. Moreover, our computational results also show that the CSSP potential using triplets outperforms the CSSP potential using doublets and is currently better than the CSSP potential using quartets.

Quantum Computing in Fock Space Systems

NASA Astrophysics Data System (ADS)

Berezin, Alexander A.

1997-04-01

Fock space system (FSS) has unfixed number (N) of particles and/or degrees of freedom. In quantum computing (QC) main requirement is sustainability of coherent Q-superpositions. This normally favoured by low noise environment. High excitation/high temperature (T) limit is hence discarded as unfeasible for QC. Conversely, if N is itself a quantized variable, the dimensionality of Hilbert basis for qubits may increase faster (say, N-exponentially) than thermal noise (likely, in powers of N and T). Hence coherency may win over T-randomization. For this type of QC speed (S) of factorization of long integers (with D digits) may increase with D (for 'ordinary' QC speed polynomially decreases with D). This (apparent) paradox rests on non-monotonic bijectivity (cf. Georg Cantor's diagonal counting of rational numbers). This brings entire aleph-null structurality ("Babylonian Library" of infinite informational content of integer field) to superposition determining state of quantum analogue of Turing machine head. Structure of integer infinititude (e.g. distribution of primes) results in direct "Platonic pressure" resembling semi-virtual Casimir efect (presure of cut-off vibrational modes). This "effect", the embodiment of Pythagorean "Number is everything", renders Godelian barrier arbitrary thin and hence FSS-based QC can in principle be unlimitedly efficient (e.g. D/S may tend to zero when D tends to infinity).

Time-dependent photon heat transport through a mesoscopic Josephson device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lu, Wen-Ting; Zhao, Hong-Kang, E-mail: zhaohonk@bit.edu.cn

The time-oscillating photon heat current through a dc voltage biased mesoscopic Josephson Junction (MJJ) has been investigated by employing the nonequilibrium Green’s function approach. The Landauer-like formula of photon heat current has been derived in both of the Fourier space and its time-oscillating versions, where Coulomb interaction, self inductance, and magnetic flux take effective roles. Nonlinear behaviors are exhibited in the photon heat current due to the quantum nature of MJJ and applied external dc voltage. The magnitude of heat current decreases with increasing the external bias voltage, and subtle oscillation structures appear as the superposition of different photon heatmore » branches. The overall period of heat current with respect to time is not affected by Coulomb interaction, however, the magnitude and phase of it vary considerably by changing the Coulomb interaction. - Highlights: • The time-oscillating photon heat current through a mesoscopic Josephson Junction has been investigated. • The Landauer-like formula of photon heat current has been derived by the nonequilibrium Green’s function approach. • Nonlinear behaviors are exhibited in the photon heat current resulting from the self inductance and Coulomb interaction. • The oscillation structure of heat current is composed of the superposition of oscillations with different periods.« less

Yb3+/Ho3+ Co-Doped Apatite Upconversion Nanoparticles to Distinguish Implanted Material from Bone Tissue.

PubMed

Li, Xiyu; Chen, Haifeng

2016-10-07

The exploration of bone reconstruction with time requires the combination of a biological method and a chemical technique. Lanthanide Yb 3+ and Ho 3+ co-doped fluorapatite (FA:Yb 3+ /Ho 3+ ) and hydroxyapatite (HA:Yb 3+ /Ho 3+ ) particles with varying dopant concentrations were prepared by hydrothermal synthesis and thermal activation. Controllable green and red upconversion emissions were generated under 980 nm near-infrared excitation; the FA:Yb 3+ /Ho 3+ particles resulted in superior green luminescence, while HA:Yb 3+ /Ho 3+ dominated in red emission. The difference in the green and red emission behavior was dependent on the lattice structure and composition. Two possible lattice models were proposed for Yb 3+ /Ho 3+ co-doped HA and FA along the hydroxyl channel and fluorine channel of the apatite crystal structure. We first reported the use of the upconversion apatite particles to clearly distinguish implanted material from bone tissue on stained histological sections of harvested in vivo samples. The superposition of the tissue image and material image is a creative method to show the material-tissue distribution and interrelation. The upconversion apatite particles and image superposition method provide a novel strategy for long-term discriminable fluorescence tracking of implanted material or scaffold during bone regeneration.

Cybersecurity, massive data processing, community interaction, and other developments at WWW-based computational X-ray Server

NASA Astrophysics Data System (ADS)

Stepanov, Sergey

2013-03-01

X-Ray Server (x-server.gmca.aps.anl.gov) is a WWW-based computational server for modeling of X-ray diffraction, reflection and scattering data. The modeling software operates directly on the server and can be accessed remotely either from web browsers or from user software. In the later case the server can be deployed as a software library or a data fitting engine. As the server recently surpassed the milestones of 15 years online and 1.5 million calculations, it accumulated a number of technical solutions that are discussed in this paper. The developed approaches to detecting physical model limits and user calculations failures, solutions to spam and firewall problems, ways to involve the community in replenishing databases and methods to teach users automated access to the server programs may be helpful for X-ray researchers interested in using the server or sharing their own software online.

Effect of video server topology on contingency capacity requirements

NASA Astrophysics Data System (ADS)

Kienzle, Martin G.; Dan, Asit; Sitaram, Dinkar; Tetzlaff, William H.

1996-03-01

Video servers need to assign a fixed set of resources to each video stream in order to guarantee on-time delivery of the video data. If a server has insufficient resources to guarantee the delivery, it must reject the stream request rather than slowing down all existing streams. Large scale video servers are being built as clusters of smaller components, so as to be economical, scalable, and highly available. This paper uses a blocking model developed for telephone systems to evaluate video server cluster topologies. The goal is to achieve high utilization of the components and low per-stream cost combined with low blocking probability and high user satisfaction. The analysis shows substantial economies of scale achieved by larger server images. Simple distributed server architectures can result in partitioning of resources with low achievable resource utilization. By comparing achievable resource utilization of partitioned and monolithic servers, we quantify the cost of partitioning. Next, we present an architecture for a distributed server system that avoids resource partitioning and results in highly efficient server clusters. Finally, we show how, in these server clusters, further optimizations can be achieved through caching and batching of video streams.

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

PubMed Central

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

SUPERPOSITION OF POLYTROPES IN THE INNER HELIOSHEATH

DOE Office of Scientific and Technical Information (OSTI.GOV)

Livadiotis, G., E-mail: glivadiotis@swri.edu

2016-03-15

This paper presents a possible generalization of the equation of state and Bernoulli's integral when a superposition of polytropic processes applies in space and astrophysical plasmas. The theory of polytropic thermodynamic processes for a fixed polytropic index is extended for a superposition of polytropic indices. In general, the superposition may be described by any distribution of polytropic indices, but emphasis is placed on a Gaussian distribution. The polytropic density–temperature relation has been used in numerous analyses of space plasma data. This linear relation on a log–log scale is now generalized to a concave-downward parabola that is able to describe themore » observations better. The model of the Gaussian superposition of polytropes is successfully applied in the proton plasma of the inner heliosheath. The estimated mean polytropic index is near zero, indicating the dominance of isobaric thermodynamic processes in the sheath, similar to other previously published analyses. By computing Bernoulli's integral and applying its conservation along the equator of the inner heliosheath, the magnetic field in the inner heliosheath is estimated, B ∼ 2.29 ± 0.16 μG. The constructed normalized histogram of the values of the magnetic field is similar to that derived from a different method that uses the concept of large-scale quantization, bringing incredible insights to this novel theory.« less

Superposition of Polytropes in the Inner Heliosheath

NASA Astrophysics Data System (ADS)

Livadiotis, G.

2016-03-01

This paper presents a possible generalization of the equation of state and Bernoulli's integral when a superposition of polytropic processes applies in space and astrophysical plasmas. The theory of polytropic thermodynamic processes for a fixed polytropic index is extended for a superposition of polytropic indices. In general, the superposition may be described by any distribution of polytropic indices, but emphasis is placed on a Gaussian distribution. The polytropic density-temperature relation has been used in numerous analyses of space plasma data. This linear relation on a log-log scale is now generalized to a concave-downward parabola that is able to describe the observations better. The model of the Gaussian superposition of polytropes is successfully applied in the proton plasma of the inner heliosheath. The estimated mean polytropic index is near zero, indicating the dominance of isobaric thermodynamic processes in the sheath, similar to other previously published analyses. By computing Bernoulli's integral and applying its conservation along the equator of the inner heliosheath, the magnetic field in the inner heliosheath is estimated, B ˜ 2.29 ± 0.16 μG. The constructed normalized histogram of the values of the magnetic field is similar to that derived from a different method that uses the concept of large-scale quantization, bringing incredible insights to this novel theory.

CAB-Align: A Flexible Protein Structure Alignment Method Based on the Residue-Residue Contact Area.

PubMed

Terashi, Genki; Takeda-Shitaka, Mayuko

2015-01-01

Proteins are flexible, and this flexibility has an essential functional role. Flexibility can be observed in loop regions, rearrangements between secondary structure elements, and conformational changes between entire domains. However, most protein structure alignment methods treat protein structures as rigid bodies. Thus, these methods fail to identify the equivalences of residue pairs in regions with flexibility. In this study, we considered that the evolutionary relationship between proteins corresponds directly to the residue-residue physical contacts rather than the three-dimensional (3D) coordinates of proteins. Thus, we developed a new protein structure alignment method, contact area-based alignment (CAB-align), which uses the residue-residue contact area to identify regions of similarity. The main purpose of CAB-align is to identify homologous relationships at the residue level between related protein structures. The CAB-align procedure comprises two main steps: First, a rigid-body alignment method based on local and global 3D structure superposition is employed to generate a sufficient number of initial alignments. Then, iterative dynamic programming is executed to find the optimal alignment. We evaluated the performance and advantages of CAB-align based on four main points: (1) agreement with the gold standard alignment, (2) alignment quality based on an evolutionary relationship without 3D coordinate superposition, (3) consistency of the multiple alignments, and (4) classification agreement with the gold standard classification. Comparisons of CAB-align with other state-of-the-art protein structure alignment methods (TM-align, FATCAT, and DaliLite) using our benchmark dataset showed that CAB-align performed robustly in obtaining high-quality alignments and generating consistent multiple alignments with high coverage and accuracy rates, and it performed extremely well when discriminating between homologous and nonhomologous pairs of proteins in both single and multi-domain comparisons. The CAB-align software is freely available to academic users as stand-alone software at http://www.pharm.kitasato-u.ac.jp/bmd/bmd/Publications.html.

NMRDSP: an accurate prediction of protein shape strings from NMR chemical shifts and sequence data.

PubMed

Mao, Wusong; Cong, Peisheng; Wang, Zhiheng; Lu, Longjian; Zhu, Zhongliang; Li, Tonghua

2013-01-01

Shape string is structural sequence and is an extremely important structure representation of protein backbone conformations. Nuclear magnetic resonance chemical shifts give a strong correlation with the local protein structure, and are exploited to predict protein structures in conjunction with computational approaches. Here we demonstrate a novel approach, NMRDSP, which can accurately predict the protein shape string based on nuclear magnetic resonance chemical shifts and structural profiles obtained from sequence data. The NMRDSP uses six chemical shifts (HA, H, N, CA, CB and C) and eight elements of structure profiles as features, a non-redundant set (1,003 entries) as the training set, and a conditional random field as a classification algorithm. For an independent testing set (203 entries), we achieved an accuracy of 75.8% for S8 (the eight states accuracy) and 87.8% for S3 (the three states accuracy). This is higher than only using chemical shifts or sequence data, and confirms that the chemical shift and the structure profile are significant features for shape string prediction and their combination prominently improves the accuracy of the predictor. We have constructed the NMRDSP web server and believe it could be employed to provide a solid platform to predict other protein structures and functions. The NMRDSP web server is freely available at http://cal.tongji.edu.cn/NMRDSP/index.jsp.

A Smartphone App and Cloud-Based Consultation System for Burn Injury Emergency Care.

PubMed

Wallis, Lee A; Fleming, Julian; Hasselberg, Marie; Laflamme, Lucie; Lundin, Johan

2016-01-01

Each year more than 10 million people worldwide are burned severely enough to require medical attention, with clinical outcomes noticeably worse in resource poor settings. Expert clinical advice on acute injuries can play a determinant role and there is a need for novel approaches that allow for timely access to advice. We developed an interactive mobile phone application that enables transfer of both patient data and pictures of a wound from the point-of-care to a remote burns expert who, in turn, provides advice back. The application is an integrated clinical decision support system that includes a mobile phone application and server software running in a cloud environment. The client application is installed on a smartphone and structured patient data and photographs can be captured in a protocol driven manner. The user can indicate the specific injured body surface(s) through a touchscreen interface and an integrated calculator estimates the total body surface area that the burn injury affects. Predefined standardised care advice including total fluid requirement is provided immediately by the software and the case data are relayed to a cloud server. A text message is automatically sent to a burn expert on call who then can access the cloud server with the smartphone app or a web browser, review the case and pictures, and respond with both structured and personalized advice to the health care professional at the point-of-care. In this article, we present the design of the smartphone and the server application alongside the type of structured patient data collected together with the pictures taken at point-of-care. We report on how the application will be introduced at point-of-care and how its clinical impact will be evaluated prior to roll out. Challenges, strengths and limitations of the system are identified that may help materialising or hinder the expected outcome to provide a solution for remote consultation on burns that can be integrated into routine acute clinical care and thereby promote equity in injury emergency care, a growing public health burden.

A Smartphone App and Cloud-Based Consultation System for Burn Injury Emergency Care

PubMed Central

Wallis, Lee A.; Fleming, Julian; Hasselberg, Marie; Laflamme, Lucie; Lundin, Johan

2016-01-01

Background Each year more than 10 million people worldwide are burned severely enough to require medical attention, with clinical outcomes noticeably worse in resource poor settings. Expert clinical advice on acute injuries can play a determinant role and there is a need for novel approaches that allow for timely access to advice. We developed an interactive mobile phone application that enables transfer of both patient data and pictures of a wound from the point-of-care to a remote burns expert who, in turn, provides advice back. Methods and Results The application is an integrated clinical decision support system that includes a mobile phone application and server software running in a cloud environment. The client application is installed on a smartphone and structured patient data and photographs can be captured in a protocol driven manner. The user can indicate the specific injured body surface(s) through a touchscreen interface and an integrated calculator estimates the total body surface area that the burn injury affects. Predefined standardised care advice including total fluid requirement is provided immediately by the software and the case data are relayed to a cloud server. A text message is automatically sent to a burn expert on call who then can access the cloud server with the smartphone app or a web browser, review the case and pictures, and respond with both structured and personalized advice to the health care professional at the point-of-care. Conclusions In this article, we present the design of the smartphone and the server application alongside the type of structured patient data collected together with the pictures taken at point-of-care. We report on how the application will be introduced at point-of-care and how its clinical impact will be evaluated prior to roll out. Challenges, strengths and limitations of the system are identified that may help materialising or hinder the expected outcome to provide a solution for remote consultation on burns that can be integrated into routine acute clinical care and thereby promote equity in injury emergency care, a growing public health burden. PMID:26918631

CABS-dock web server for the flexible docking of peptides to proteins without prior knowledge of the binding site.

PubMed

Kurcinski, Mateusz; Jamroz, Michal; Blaszczyk, Maciej; Kolinski, Andrzej; Kmiecik, Sebastian

2015-07-01

Protein-peptide interactions play a key role in cell functions. Their structural characterization, though challenging, is important for the discovery of new drugs. The CABS-dock web server provides an interface for modeling protein-peptide interactions using a highly efficient protocol for the flexible docking of peptides to proteins. While other docking algorithms require pre-defined localization of the binding site, CABS-dock does not require such knowledge. Given a protein receptor structure and a peptide sequence (and starting from random conformations and positions of the peptide), CABS-dock performs simulation search for the binding site allowing for full flexibility of the peptide and small fluctuations of the receptor backbone. This protocol was extensively tested over the largest dataset of non-redundant protein-peptide interactions available to date (including bound and unbound docking cases). For over 80% of bound and unbound dataset cases, we obtained models with high or medium accuracy (sufficient for practical applications). Additionally, as optional features, CABS-dock can exclude user-selected binding modes from docking search or to increase the level of flexibility for chosen receptor fragments. CABS-dock is freely available as a web server at http://biocomp.chem.uw.edu.pl/CABSdock. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

KOSMOS: a universal morph server for nucleic acids, proteins and their complexes

PubMed Central

Seo, Sangjae; Kim, Moon Ki

2012-01-01

KOSMOS is the first online morph server to be able to address the structural dynamics of DNA/RNA, proteins and even their complexes, such as ribosomes. The key functions of KOSMOS are the harmonic and anharmonic analyses of macromolecules. In the harmonic analysis, normal mode analysis (NMA) based on an elastic network model (ENM) is performed, yielding vibrational modes and B-factor calculations, which provide insight into the potential biological functions of macromolecules based on their structural features. Anharmonic analysis involving elastic network interpolation (ENI) is used to generate plausible transition pathways between two given conformations by optimizing a topology-oriented cost function that guarantees a smooth transition without steric clashes. The quality of the computed pathways is evaluated based on their various facets, including topology, energy cost and compatibility with the NMA results. There are also two unique features of KOSMOS that distinguish it from other morph servers: (i) the versatility in the coarse-graining methods and (ii) the various connection rules in the ENM. The models enable us to analyze macromolecular dynamics with the maximum degrees of freedom by combining a variety of ENMs from full-atom to coarse-grained, backbone and hybrid models with one connection rule, such as distance-cutoff, number-cutoff or chemical-cutoff. KOSMOS is available at http://bioengineering.skku.ac.kr/kosmos. PMID:22669912

Design and implementation of streaming media server cluster based on FFMpeg.

PubMed

Zhao, Hong; Zhou, Chun-long; Jin, Bao-zhao

2015-01-01

Poor performance and network congestion are commonly observed in the streaming media single server system. This paper proposes a scheme to construct a streaming media server cluster system based on FFMpeg. In this scheme, different users are distributed to different servers according to their locations and the balance among servers is maintained by the dynamic load-balancing algorithm based on active feedback. Furthermore, a service redirection algorithm is proposed to improve the transmission efficiency of streaming media data. The experiment results show that the server cluster system has significantly alleviated the network congestion and improved the performance in comparison with the single server system.

Design and Implementation of Streaming Media Server Cluster Based on FFMpeg

PubMed Central

Zhao, Hong; Zhou, Chun-long; Jin, Bao-zhao

2015-01-01

Poor performance and network congestion are commonly observed in the streaming media single server system. This paper proposes a scheme to construct a streaming media server cluster system based on FFMpeg. In this scheme, different users are distributed to different servers according to their locations and the balance among servers is maintained by the dynamic load-balancing algorithm based on active feedback. Furthermore, a service redirection algorithm is proposed to improve the transmission efficiency of streaming media data. The experiment results show that the server cluster system has significantly alleviated the network congestion and improved the performance in comparison with the single server system. PMID:25734187

psRNATarget: a plant small RNA target analysis server

PubMed Central

Dai, Xinbin; Zhao, Patrick Xuechun

2011-01-01

Plant endogenous non-coding short small RNAs (20–24 nt), including microRNAs (miRNAs) and a subset of small interfering RNAs (ta-siRNAs), play important role in gene expression regulatory networks (GRNs). For example, many transcription factors and development-related genes have been reported as targets of these regulatory small RNAs. Although a number of miRNA target prediction algorithms and programs have been developed, most of them were designed for animal miRNAs which are significantly different from plant miRNAs in the target recognition process. These differences demand the development of separate plant miRNA (and ta-siRNA) target analysis tool(s). We present psRNATarget, a plant small RNA target analysis server, which features two important analysis functions: (i) reverse complementary matching between small RNA and target transcript using a proven scoring schema, and (ii) target-site accessibility evaluation by calculating unpaired energy (UPE) required to ‘open’ secondary structure around small RNA’s target site on mRNA. The psRNATarget incorporates recent discoveries in plant miRNA target recognition, e.g. it distinguishes translational and post-transcriptional inhibition, and it reports the number of small RNA/target site pairs that may affect small RNA binding activity to target transcript. The psRNATarget server is designed for high-throughput analysis of next-generation data with an efficient distributed computing back-end pipeline that runs on a Linux cluster. The server front-end integrates three simplified user-friendly interfaces to accept user-submitted or preloaded small RNAs and transcript sequences; and outputs a comprehensive list of small RNA/target pairs along with the online tools for batch downloading, key word searching and results sorting. The psRNATarget server is freely available at http://plantgrn.noble.org/psRNATarget/. PMID:21622958

Bartenders' and Rum Shopkeepers' Knowledge of and Attitudes Toward "Problem Drinking" in Saint Vincent and the Grenadines.

PubMed

Zafer, Maryam; Liu, Shiyuan; Katz, Craig L

2018-04-28

Harmful alcohol use encompasses a spectrum of habits, including heavy episodic drinking (HED) which increases the risk of acute alcohol-related harms. The prevalence of HED in Saint Vincent and the Grenadines (SVG) is 5.7% among the overall population aged 15 years and older and 10.2% among drinkers. Responsible Beverage Service interventions train alcohol servers to limit levels of intoxication attained by customers and decrease acute alcohol-related harms. The objectives of this study were to determine bar tenders' and rum shopkeepers' knowledge of and attitudes toward problem drinking and willingness to participate in server training. Researchers used convenience and purposive sampling to recruit 30 participants from Barraouile, Kingstown, and Calliaqua to participate in semi-structured interviews designed to explore study objectives. Results and conclusions were derived from grounded theory analysis. Heavy episodic drinking is common but not stigmatized. Heavy drinking is considered a "problem" if the customer attains a level of disinhibition causing drunken and disruptive or injurious behavior. Bartenders and rum shopkeepers reported intervening with visibly intoxicated patrons and encouraging cessation of continued alcohol consumption. Participants cited economic incentives, prevention of alcohol-related harms, and personal morals as motivators to prevent drunkenness. Respondents acknowledged that encouraging responsible drinking was a legitimate part of their role and were favorable to server training. However, there were mixed opinions about the intervention's perceived efficacy given absent community-wide standards on preventing intoxication and limitations of existing alcohol policy. Given respondents' motivation and lack of standardized alcohol server training in SVG, mandated server training can be an effective strategy when promoted as one piece of a multi-component alcohol policy.

Secure UNIX socket-based controlling system for high-throughput protein crystallography experiments.

PubMed

Gaponov, Yurii; Igarashi, Noriyuki; Hiraki, Masahiko; Sasajima, Kumiko; Matsugaki, Naohiro; Suzuki, Mamoru; Kosuge, Takashi; Wakatsuki, Soichi

2004-01-01

A control system for high-throughput protein crystallography experiments has been developed based on a multilevel secure (SSL v2/v3) UNIX socket under the Linux operating system. Main features of protein crystallography experiments (purification, crystallization, loop preparation, data collecting, data processing) are dealt with by the software. All information necessary to perform protein crystallography experiments is stored (except raw X-ray data, that are stored in Network File Server) in a relational database (MySQL). The system consists of several servers and clients. TCP/IP secure UNIX sockets with four predefined behaviors [(a) listening to a request followed by a reply, (b) sending a request and waiting for a reply, (c) listening to a broadcast message, and (d) sending a broadcast message] support communications between all servers and clients allowing one to control experiments, view data, edit experimental conditions and perform data processing remotely. The usage of the interface software is well suited for developing well organized control software with a hierarchical structure of different software units (Gaponov et al., 1998), which will pass and receive different types of information. All communication is divided into two parts: low and top levels. Large and complicated control tasks are split into several smaller ones, which can be processed by control clients independently. For communicating with experimental equipment (beamline optical elements, robots, and specialized experimental equipment etc.), the STARS server, developed at the Photon Factory, is used (Kosuge et al., 2002). The STARS server allows any application with an open socket to be connected with any other clients that control experimental equipment. Majority of the source code is written in C/C++. GUI modules of the system were built mainly using Glade user interface builder for GTK+ and Gnome under Red Hat Linux 7.1 operating system.

Projection operators for the Rossby and Poincare waves in a beta-plane approximation

NASA Astrophysics Data System (ADS)

Lebedkina, Anastasia; Ivan, Karpov; Sergej, Leble

2013-04-01

Study of the wave structure variations of atmospheric parameters is a due to a solving of number practical problems associated with the weather and the state of the environment requires knowledge of the spectral characteristics of atmospheric waves. Modern methods, for identification of wave disturbances in the atmosphere, based on the harmonic analysis of observations. The success of these application is determined by the presence of sets of experimental data obtained in the long-term (over the period of the wave) of the atmosphere on a large number of independent observation stations. Currently, the system of observation in the atmosphere, both terrestrial and satellite, unevenly covers the surface of the Earth and, despite the length of observation, doesn't solve the problem of identification of waves. Thus, the problem of identification wave disturbances conflicts fundamental difficulties, and solution needs in a new methods for the analysis of observations. The work complete a procedure to construct a projection operators for large-scale waves in the atmosphere. Advantage of this method is the ability to identify type of wave and its characteristics only on the base of a time series of observations. It means that the problem of waves identification can be solved on the basis of only one station observations. In the method assumed that the observed spatial and temporal structure of the atmosphere is determined by the superposition of different type waves. For each type of waves involved in this superposition, dispersion and polarization relations (between the components of the wave vector of the field) expect as known. Based on these assumptions, we can construct projection operators on the initial superposition state on the linear basis of vectors corresponding to the known type of atmospheric waves. The action of the design on the superposition state, which, in fact, is the result of observations, determine the amplitude and phase of the waves of a known type. The idea to use the polarization relations for the classification of waves originated in radio physics in the works of A. A. Novikov. In the theory of the electromagnetic field polarization relations is traditionally included in the analysis of wave phenomena. In the theory of acoustic-gravity waves, projection operators were introduced in a works of S. B. Leble. The object of study is a four-dimentional vector (components of the velocity, pressure and temperature). Based on these assumptions, we can construct the projection operators for superposition state on the linear basis, corresponding to the well-known type of waves. In this paper we consider procedure for construction of a projection operators for planetary Rossby and Poincare waves in the Earth's atmosphere in the approximation of the "beta-plane". In a result of work we constructed projection operators in this approximation for Poincare and Rossby waves. The tests for operators shown, that separation of the contribution of corresponding waves from source of the wave field is possible. Estimation accuracy of the operators and results of applying operators to the data TEC presented.

New additions to the ClusPro server motivated by CAPRI.

PubMed

Vajda, Sandor; Yueh, Christine; Beglov, Dmitri; Bohnuud, Tanggis; Mottarella, Scott E; Xia, Bing; Hall, David R; Kozakov, Dima

2017-03-01

The heavily used protein-protein docking server ClusPro performs three computational steps as follows: (1) rigid body docking, (2) RMSD based clustering of the 1000 lowest energy structures, and (3) the removal of steric clashes by energy minimization. In response to challenges encountered in recent CAPRI targets, we added three new options to ClusPro. These are (1) accounting for small angle X-ray scattering data in docking; (2) considering pairwise interaction data as restraints; and (3) enabling discrimination between biological and crystallographic dimers. In addition, we have developed an extremely fast docking algorithm based on 5D rotational manifold FFT, and an algorithm for docking flexible peptides that include known sequence motifs. We feel that these developments will further improve the utility of ClusPro. However, CAPRI emphasized several shortcomings of the current server, including the problem of selecting the right energy parameters among the five options provided, and the problem of selecting the best models among the 10 generated for each parameter set. In addition, results convinced us that further development is needed for docking homology models. Finally, we discuss the difficulties we have encountered when attempting to develop a refinement algorithm that would be computationally efficient enough for inclusion in a heavily used server. Proteins 2017; 85:435-444. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

ProTox: a web server for the in silico prediction of rodent oral toxicity.

PubMed

Drwal, Malgorzata N; Banerjee, Priyanka; Dunkel, Mathias; Wettig, Martin R; Preissner, Robert

2014-07-01

Animal trials are currently the major method for determining the possible toxic effects of drug candidates and cosmetics. In silico prediction methods represent an alternative approach and aim to rationalize the preclinical drug development, thus enabling the reduction of the associated time, costs and animal experiments. Here, we present ProTox, a web server for the prediction of rodent oral toxicity. The prediction method is based on the analysis of the similarity of compounds with known median lethal doses (LD50) and incorporates the identification of toxic fragments, therefore representing a novel approach in toxicity prediction. In addition, the web server includes an indication of possible toxicity targets which is based on an in-house collection of protein-ligand-based pharmacophore models ('toxicophores') for targets associated with adverse drug reactions. The ProTox web server is open to all users and can be accessed without registration at: http://tox.charite.de/tox. The only requirement for the prediction is the two-dimensional structure of the input compounds. All ProTox methods have been evaluated based on a diverse external validation set and displayed strong performance (sensitivity, specificity and precision of 76, 95 and 75%, respectively) and superiority over other toxicity prediction tools, indicating their possible applicability for other compound classes. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

GOSSIP: a method for fast and accurate global alignment of protein structures.

PubMed

Kifer, I; Nussinov, R; Wolfson, H J

2011-04-01

The database of known protein structures (PDB) is increasing rapidly. This results in a growing need for methods that can cope with the vast amount of structural data. To analyze the accumulating data, it is important to have a fast tool for identifying similar structures and clustering them by structural resemblance. Several excellent tools have been developed for the comparison of protein structures. These usually address the task of local structure alignment, an important yet computationally intensive problem due to its complexity. It is difficult to use such tools for comparing a large number of structures to each other at a reasonable time. Here we present GOSSIP, a novel method for a global all-against-all alignment of any set of protein structures. The method detects similarities between structures down to a certain cutoff (a parameter of the program), hence allowing it to detect similar structures at a much higher speed than local structure alignment methods. GOSSIP compares many structures in times which are several orders of magnitude faster than well-known available structure alignment servers, and it is also faster than a database scanning method. We evaluate GOSSIP both on a dataset of short structural fragments and on two large sequence-diverse structural benchmarks. Our conclusions are that for a threshold of 0.6 and above, the speed of GOSSIP is obtained with no compromise of the accuracy of the alignments or of the number of detected global similarities. A server, as well as an executable for download, are available at http://bioinfo3d.cs.tau.ac.il/gossip/.

PIGSPro: prediction of immunoGlobulin structures v2.

PubMed

Lepore, Rosalba; Olimpieri, Pier P; Messih, Mario A; Tramontano, Anna

2017-07-03

PIGSpro is a significant upgrade of the popular PIGS server for the prediction of the structure of immunoglobulins. The software has been completely rewritten in python following a similar pipeline as in the original method, but including, at various steps, relevant modifications found to improve its prediction accuracy, as demonstrated here. The steps of the pipeline include the selection of the appropriate framework for predicting the conserved regions of the molecule by homology; the target template alignment for this portion of the molecule; the selection of the main chain conformation of the hypervariable loops according to the canonical structure model, the prediction of the third loop of the heavy chain (H3) for which complete canonical structures are not available and the packing of the light and heavy chain if derived from different templates. Each of these steps has been improved including updated methods developed along the years. Last but not least, the user interface has been completely redesigned and an automatic monthly update of the underlying database has been implemented. The method is available as a web server at http://biocomputing.it/pigspro. © The Author(s) 2017. Published by Oxford University Press on behalf of Nucleic Acids Research.

REPPER—repeats and their periodicities in fibrous proteins

PubMed Central

Gruber, Markus; Söding, Johannes; Lupas, Andrei N.

2005-01-01

REPPER (REPeats and their PERiodicities) is an integrated server that detects and analyzes regions with short gapless repeats in protein sequences or alignments. It finds periodicities by Fourier Transform (FTwin) and internal similarity analysis (REPwin). FTwin assigns numerical values to amino acids that reflect certain properties, for instance hydrophobicity, and gives information on corresponding periodicities. REPwin uses self-alignments and displays repeats that reveal significant internal similarities. Both programs use a sliding window to ensure that different periodic regions within the same protein are detected independently. FTwin and REPwin are complemented by secondary structure prediction (PSIPRED) and coiled coil prediction (COILS), making the server a versatile analysis tool for sequences of fibrous proteins. REPPER is available at . PMID:15980460

BIRD: Bio-Image Referral Database. Design and implementation of a new web based and patient multimedia data focused system for effective medical diagnosis and therapy.

PubMed

Pinciroli, Francesco; Masseroli, Marco; Acerbo, Livio A; Bonacina, Stefano; Ferrari, Roberto; Marchente, Mario

2004-01-01

This paper presents a low cost software platform prototype supporting health care personnel in retrieving patient referral multimedia data. These information are centralized in a server machine and structured by using a flexible eXtensible Markup Language (XML) Bio-Image Referral Database (BIRD). Data are distributed on demand to requesting client in an Intranet network and transformed via eXtensible Stylesheet Language (XSL) to be visualized in an uniform way on market browsers. The core server operation software has been developed in PHP Hypertext Preprocessor scripting language, which is very versatile and useful for crafting a dynamic Web environment.

Using Musical Intervals to Demonstrate Superposition of Waves and Fourier Analysis

ERIC Educational Resources Information Center

LoPresto, Michael C.

2013-01-01

What follows is a description of a demonstration of superposition of waves and Fourier analysis using a set of four tuning forks mounted on resonance boxes and oscilloscope software to create, capture and analyze the waveforms and Fourier spectra of musical intervals.

Applying Hypertext Structures to Software Documentation.

ERIC Educational Resources Information Center

French, James C.; And Others

1997-01-01

Describes a prototype system for software documentation management called SLEUTH (Software Literacy Enhancing Usefulness to Humans) being developed at the University of Virginia. Highlights include information retrieval techniques, hypertext links that are installed automatically, a WAIS (Wide Area Information Server) search engine, user…

Aerodynamic Analysis of the Truss-Braced Wing Aircraft Using Vortex-Lattice Superposition Approach

NASA Technical Reports Server (NTRS)

Ting, Eric Bi-Wen; Reynolds, Kevin Wayne; Nguyen, Nhan T.; Totah, Joseph J.

2014-01-01

The SUGAR Truss-BracedWing (TBW) aircraft concept is a Boeing-developed N+3 aircraft configuration funded by NASA ARMD FixedWing Project. This future generation transport aircraft concept is designed to be aerodynamically efficient by employing a high aspect ratio wing design. The aspect ratio of the TBW is on the order of 14 which is significantly greater than those of current generation transport aircraft. This paper presents a recent aerodynamic analysis of the TBW aircraft using a conceptual vortex-lattice aerodynamic tool VORLAX and an aerodynamic superposition approach. Based on the underlying linear potential flow theory, the principle of aerodynamic superposition is leveraged to deal with the complex aerodynamic configuration of the TBW. By decomposing the full configuration of the TBW into individual aerodynamic lifting components, the total aerodynamic characteristics of the full configuration can be estimated from the contributions of the individual components. The aerodynamic superposition approach shows excellent agreement with CFD results computed by FUN3D, USM3D, and STAR-CCM+.

Superposition-Based Analysis of First-Order Probabilistic Timed Automata

NASA Astrophysics Data System (ADS)

Fietzke, Arnaud; Hermanns, Holger; Weidenbach, Christoph

This paper discusses the analysis of first-order probabilistic timed automata (FPTA) by a combination of hierarchic first-order superposition-based theorem proving and probabilistic model checking. We develop the overall semantics of FPTAs and prove soundness and completeness of our method for reachability properties. Basically, we decompose FPTAs into their time plus first-order logic aspects on the one hand, and their probabilistic aspects on the other hand. Then we exploit the time plus first-order behavior by hierarchic superposition over linear arithmetic. The result of this analysis is the basis for the construction of a reachability equivalent (to the original FPTA) probabilistic timed automaton to which probabilistic model checking is finally applied. The hierarchic superposition calculus required for the analysis is sound and complete on the first-order formulas generated from FPTAs. It even works well in practice. We illustrate the potential behind it with a real-life DHCP protocol example, which we analyze by means of tool chain support.

The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes.

PubMed

van Zundert, G C P; Rodrigues, J P G L M; Trellet, M; Schmitz, C; Kastritis, P L; Karaca, E; Melquiond, A S J; van Dijk, M; de Vries, S J; Bonvin, A M J J

2016-02-22

The prediction of the quaternary structure of biomolecular macromolecules is of paramount importance for fundamental understanding of cellular processes and drug design. In the era of integrative structural biology, one way of increasing the accuracy of modeling methods used to predict the structure of biomolecular complexes is to include as much experimental or predictive information as possible in the process. This has been at the core of our information-driven docking approach HADDOCK. We present here the updated version 2.2 of the HADDOCK portal, which offers new features such as support for mixed molecule types, additional experimental restraints and improved protocols, all of this in a user-friendly interface. With well over 6000 registered users and 108,000 jobs served, an increasing fraction of which on grid resources, we hope that this timely upgrade will help the community to solve important biological questions and further advance the field. The HADDOCK2.2 Web server is freely accessible to non-profit users at http://haddock.science.uu.nl/services/HADDOCK2.2. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Theory of Spin States of Quantum Dot Molecules

NASA Astrophysics Data System (ADS)

Ponomarev, I. V.; Reinecke, T. L.; Scheibner, M.; Stinaff, E. A.; Bracker, A. S.; Doty, M. F.; Gammon, D.; Korenev, V. L.

2007-04-01

The photoluminescence spectrum of an asymmetric pair of coupled InAs quantum dots in an applied electric field shows a rich pattern of level anticrossings, crossings and fine structure that can be understood as a superposition of charge and spin configurations. We present a theoretical model that provides a description of the energy positions and intensities of the optical transitions in exciton, biexciton and charged exciton states of coupled quantum dots molecules.

Nonlinear viscoelastic characterization of structural adhesives

NASA Technical Reports Server (NTRS)

Rochefort, M. A.; Brinson, H. F.

1983-01-01

Measurements of the nonliner viscoelastic behavior of two adhesives, FM-73 and FM-300, are presented and discussed. Analytical methods to quantify the measurements are given and fitted into a framework of an accelerated testing and analysis procedure. The single integral model used is shown to function well and is analogous to a time-temperature stress-superposition procedure (TTSSP). Advantages and disadvantages of the creep power law method used in this study are given.

A wave superposition method formulated in digital acoustic space

NASA Astrophysics Data System (ADS)

Hwang, Yong-Sin

In this thesis, a new formulation of the Wave Superposition method is proposed wherein the conventional mesh approach is replaced by a simple 3-D digital work space that easily accommodates shape optimization for minimizing or maximizing radiation efficiency. As sound quality is in demand in almost all product designs and also because of fierce competition between product manufacturers, faster and accurate computational method for shape optimization is always desired. Because the conventional Wave Superposition method relies solely on mesh geometry, it cannot accommodate fast shape changes in the design stage of a consumer product or machinery, where many iterations of shape changes are required. Since the use of a mesh hinders easy shape changes, a new approach for representing geometry is introduced by constructing a uniform lattice in a 3-D digital work space. A voxel (a portmanteau, a new word made from combining the sound and meaning, of the words, volumetric and pixel) is essentially a volume element defined by the uniform lattice, and does not require separate connectivity information as a mesh element does. In the presented method, geometry is represented with voxels that can easily adapt to shape changes, therefore it is more suitable for shape optimization. The new method was validated by computing radiated sound power of structures of simple and complex geometries and complex mode shapes. It was shown that matching volume velocity is a key component to an accurate analysis. A sensitivity study showed that it required at least 6 elements per acoustic wavelength, and a complexity study showed a minimal reduction in computational time.

San Mateo County's Server Information Program (S.I.P.): A Community-Based Alcohol Server Training Program.

ERIC Educational Resources Information Center

de Miranda, John

The field of alcohol server awareness and training has grown dramatically in the past several years and the idea of training servers to reduce alcohol problems has become a central fixture in the current alcohol policy debate. The San Mateo County, California Server Information Program (SIP) is a community-based prevention strategy designed to…

On the sighted ancestry of blindness - exceptionally preserved eyes of Mesozoic polychelidan lobsters.

PubMed

Audo, Denis; Haug, Joachim T; Haug, Carolin; Charbonnier, Sylvain; Schweigert, Günter; Müller, Carsten H G; Harzsch, Steffen

2016-01-01

Modern representatives of Polychelida (Polychelidae) are considered to be entirely blind and have largely reduced eyes, possibly as an adaptation to deep-sea environments. Fossil species of Polychelida, however, appear to have well-developed compound eyes preserved as anterior bulges with distinct sculpturation. We documented the shapes and sizes of eyes and ommatidia based upon exceptionally preserved fossil polychelidans from Binton (Hettangian, United-Kingdom), Osteno (Sinemurian, Italy), Posidonia Shale (Toarcian, Germany), La Voulte-sur-Rhône (Callovian, France), and Solnhofen-type plattenkalks (Kimmeridgian-Tithonian, Germany). For purposes of comparison, sizes of the eyes of several other polychelidans without preserved ommatidia were documented. Sizes of ommatidia and eyes were statistically compared against carapace length, taxonomic group, and outcrop. Nine species possess eyes with square facets; Rosenfeldia oppeli (Woodward, 1866), however, displays hexagonal facets. The sizes of eyes and ommatidia are a function of carapace length. No significant differences were discerned between polychelidans from different outcrops; Eryonidae, however, have significantly smaller eyes than other groups. Fossil eyes bearing square facets are similar to the reflective superposition eyes found in many extant decapods. As such, they are the earliest example of superposition eyes. As reflective superposition is considered plesiomorphic for Reptantia, this optic type was probably retained in Polychelida. The two smallest specimens, a Palaeopentacheles roettenbacheri (Münster, 1839) and a Hellerocaris falloti (Van Straelen, 1923), are interpreted as juveniles. Both possess square-shaped facets, a typical post-larval feature. The eye morphology of these small specimens, which are far smaller than many extant eryoneicus larvae, suggests that Jurassic polychelidans did not develop via giant eryoneicus larvae. In contrast, another species we examined, Rosenfeldia oppeli (Woodward, 1866), did not possess square-shaped facets, but rather hexagonal ones, which suggests that this species did not possess reflective superposition eyes. The hexagonal facets may indicate either another type of superposition eye (refractive or parabolic superposition), or an apposition eye. As decapod larvae possess apposition eyes with hexagonal facets, it is most parsimonious to consider eyes of R. oppeli as apposition eyes evolved through paedomorphic heterochrony. Polychelidan probably originally had reflective superposition. R. oppeli, however, probably gained apposition eyes through paedomorphosis.

LYRA, a webserver for lymphocyte receptor structural modeling.

PubMed

Klausen, Michael Schantz; Anderson, Mads Valdemar; Jespersen, Martin Closter; Nielsen, Morten; Marcatili, Paolo

2015-07-01

The accurate structural modeling of B- and T-cell receptors is fundamental to gain a detailed insight in the mechanisms underlying immunity and in developing new drugs and therapies. The LYRA (LYmphocyte Receptor Automated modeling) web server (http://www.cbs.dtu.dk/services/LYRA/) implements a complete and automated method for building of B- and T-cell receptor structural models starting from their amino acid sequence alone. The webserver is freely available and easy to use for non-specialists. Upon submission, LYRA automatically generates alignments using ad hoc profiles, predicts the structural class of each hypervariable loop, selects the best templates in an automatic fashion, and provides within minutes a complete 3D model that can be downloaded or inspected online. Experienced users can manually select or exclude template structures according to case specific information. LYRA is based on the canonical structure method, that in the last 30 years has been successfully used to generate antibody models of high accuracy, and in our benchmarks this approach proves to achieve similarly good results on TCR modeling, with a benchmarked average RMSD accuracy of 1.29 and 1.48 Å for B- and T-cell receptors, respectively. To the best of our knowledge, LYRA is the first automated server for the prediction of TCR structure. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Geometric measure of pairwise quantum discord for superpositions of multipartite generalized coherent states

NASA Astrophysics Data System (ADS)

Daoud, M.; Ahl Laamara, R.

2012-07-01

We give the explicit expressions of the pairwise quantum correlations present in superpositions of multipartite coherent states. A special attention is devoted to the evaluation of the geometric quantum discord. The dynamics of quantum correlations under a dephasing channel is analyzed. A comparison of geometric measure of quantum discord with that of concurrence shows that quantum discord in multipartite coherent states is more resilient to dissipative environments than is quantum entanglement. To illustrate our results, we consider some special superpositions of Weyl-Heisenberg, SU(2) and SU(1,1) coherent states which interpolate between Werner and Greenberger-Horne-Zeilinger states.

Programmable superpositions of Ising configurations

NASA Astrophysics Data System (ADS)

Sieberer, Lukas M.; Lechner, Wolfgang

2018-05-01

We present a framework to prepare superpositions of bit strings, i.e., many-body spin configurations, with deterministic programmable probabilities. The spin configurations are encoded in the degenerate ground states of the lattice-gauge representation of an all-to-all connected Ising spin glass. The ground-state manifold is invariant under variations of the gauge degrees of freedom, which take the form of four-body parity constraints. Our framework makes use of these degrees of freedom by individually tuning them to dynamically prepare programmable superpositions. The dynamics combines an adiabatic protocol with controlled diabatic transitions. We derive an effective model that allows one to determine the control parameters efficiently even for large system sizes.

Application of the superposition principle to solar-cell analysis

NASA Technical Reports Server (NTRS)

Lindholm, F. A.; Fossum, J. G.; Burgess, E. L.

1979-01-01

The superposition principle of differential-equation theory - which applies if and only if the relevant boundary-value problems are linear - is used to derive the widely used shifting approximation that the current-voltage characteristic of an illuminated solar cell is the dark current-voltage characteristic shifted by the short-circuit photocurrent. Analytical methods are presented to treat cases where shifting is not strictly valid. Well-defined conditions necessary for superposition to apply are established. For high injection in the base region, the method of analysis accurately yields the dependence of the open-circuit voltage on the short-circuit current (or the illumination level).

Analysis of practical backoff protocols for contention resolution with multiple servers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Goldberg, L.A.; MacKenzie, P.D.

Backoff protocols are probably the most widely used protocols for contention resolution in multiple access channels. In this paper, we analyze the stochastic behavior of backoff protocols for contention resolution among a set of clients and servers, each server being a multiple access channel that deals with contention like an Ethernet channel. We use the standard model in which each client generates requests for a given server according to a Bemoulli distribution with a specified mean. The client-server request rate of a system is the maximum over all client-server pairs (i, j) of the sum of all request rates associatedmore » with either client i or server j. Our main result is that any superlinear polynomial backoff protocol is stable for any multiple-server system with a sub-unit client-server request rate. We confirm the practical relevance of our result by demonstrating experimentally that the average waiting time of requests is very small when such a system is run with reasonably few clients and reasonably small request rates such as those that occur in actual ethernets. Our result is the first proof of stability for any backoff protocol for contention resolution with multiple servers. Our result is also the first proof that any weakly acknowledgment based protocol is stable for contention resolution with multiple servers and such high request rates. Two special cases of our result are of interest. Hastad, Leighton and Rogoff have shown that for a single-server system with a sub-unit client-server request rate any modified superlinear polynomial backoff protocol is stable. These modified backoff protocols are similar to standard backoff protocols but require more random bits to implement. The special case of our result in which there is only one server extends the result of Hastad, Leighton and Rogoff to standard (practical) backoff protocols. Finally, our result applies to dynamic routing in optical networks.« less

Deglycosylated Filovirus Glycoproteins as Effective Vaccine Immunogens

DTIC Science & Technology

2015-11-01

pre-fusion 119 EBOV GP1,2 ΔTM structure ( PDB ID: 3CSY) that lacks the MLD was performed as previously 120 described (22, 23). Briefly, the published... structure lacks four NGS in GP1 due to disordered 121 regions missing from the structure (N204 and N296) or mutations that promoted crystallization...122 (N40 and N228) (20, 21). The EBOV GP sequence was submitted to the PHYRE2 protein fold 123 recognition server (16), which provided a structure

Naver: a PC-cluster-based VR system

NASA Astrophysics Data System (ADS)

Park, ChangHoon; Ko, HeeDong; Kim, TaiYun

2003-04-01

In this paper, we present a new framework NAVER for virtual reality application. The NAVER is based on a cluster of low-cost personal computers. The goal of NAVER is to provide flexible, extensible, scalable and re-configurable framework for the virtual environments defined as the integration of 3D virtual space and external modules. External modules are various input or output devices and applications on the remote hosts. From the view of system, personal computers are divided into three servers according to its specific functions: Render Server, Device Server and Control Server. While Device Server contains external modules requiring event-based communication for the integration, Control Server contains external modules requiring synchronous communication every frame. And, the Render Server consists of 5 managers: Scenario Manager, Event Manager, Command Manager, Interaction Manager and Sync Manager. These managers support the declaration and operation of virtual environment and the integration with external modules on remote servers.

Design details of Intelligent Instruments for PLC-free Cryogenic measurements, control and data acquisition

NASA Astrophysics Data System (ADS)

Antony, Joby; Mathuria, D. S.; Chaudhary, Anup; Datta, T. S.; Maity, T.

2017-02-01

Cryogenic network for linear accelerator operations demand a large number of Cryogenic sensors, associated instruments and other control-instrumentation to measure, monitor and control different cryogenic parameters remotely. Here we describe an alternate approach of six types of newly designed integrated intelligent cryogenic instruments called device-servers which has the complete circuitry for various sensor-front-end analog instrumentation and the common digital back-end http-server built together, to make crateless PLC-free model of controls and data acquisition. These identified instruments each sensor-specific viz. LHe server, LN2 Server, Control output server, Pressure server, Vacuum server and Temperature server are completely deployed over LAN for the cryogenic operations of IUAC linac (Inter University Accelerator Centre linear Accelerator), New Delhi. This indigenous design gives certain salient features like global connectivity, low cost due to crateless model, easy signal processing due to integrated design, less cabling and device-interconnectivity etc.

Twin-tailed fail-over for fileservers maintaining full performance in the presence of a failure

DOEpatents

Coteus, Paul W.; Gara, Alan G.; Giampapa, Mark E.; Heidelberger, Philip; Steinmacher-Burow, Burkhard D.

2008-02-12

A method for maintaining full performance of a file system in the presence of a failure is provided. The file system having N storage devices, where N is an integer greater than zero and N primary file servers where each file server is operatively connected to a corresponding storage device for accessing files therein. The file system further having a secondary file server operatively connected to at least one of the N storage devices. The method including: switching the connection of one of the N storage devices to the secondary file server upon a failure of one of the N primary file servers; and switching the connections of one or more of the remaining storage devices to a primary file server other than the failed file server as necessary so as to prevent a loss in performance and to provide each storage device with an operating file server.

Experimental parametric study of servers cooling management in data centers buildings

NASA Astrophysics Data System (ADS)

Nada, S. A.; Elfeky, K. E.; Attia, Ali M. A.; Alshaer, W. G.

2017-06-01

A parametric study of air flow and cooling management of data centers servers is experimentally conducted for different design conditions. A physical scale model of data center accommodating one rack of four servers was designed and constructed for testing purposes. Front and rear rack and server's temperatures distributions and supply/return heat indices (SHI/RHI) are used to evaluate data center thermal performance. Experiments were conducted to parametrically study the effects of perforated tiles opening ratio, servers power load variation and rack power density. The results showed that (1) perforated tile of 25% opening ratio provides the best results among the other opening ratios, (2) optimum benefit of cold air in servers cooling is obtained at uniformly power loading of servers (3) increasing power density decrease air re-circulation but increase air bypass and servers temperature. The present results are compared with previous experimental and CFD results and fair agreement was found.

AIDA: ab initio domain assembly for automated multi-domain protein structure prediction and domain–domain interaction prediction

PubMed Central

Xu, Dong; Jaroszewski, Lukasz; Li, Zhanwen; Godzik, Adam

2015-01-01

Motivation: Most proteins consist of multiple domains, independent structural and evolutionary units that are often reshuffled in genomic rearrangements to form new protein architectures. Template-based modeling methods can often detect homologous templates for individual domains, but templates that could be used to model the entire query protein are often not available. Results: We have developed a fast docking algorithm ab initio domain assembly (AIDA) for assembling multi-domain protein structures, guided by the ab initio folding potential. This approach can be extended to discontinuous domains (i.e. domains with ‘inserted’ domains). When tested on experimentally solved structures of multi-domain proteins, the relative domain positions were accurately found among top 5000 models in 86% of cases. AIDA server can use domain assignments provided by the user or predict them from the provided sequence. The latter approach is particularly useful for automated protein structure prediction servers. The blind test consisting of 95 CASP10 targets shows that domain boundaries could be successfully determined for 97% of targets. Availability and implementation: The AIDA package as well as the benchmark sets used here are available for download at http://ffas.burnham.org/AIDA/. Contact: adam@sanfordburnham.org Supplementary information: Supplementary data are available at Bioinformatics online. PMID:25701568

Experience with Adaptive Security Policies.

DTIC Science & Technology

1998-03-01

3.1 Introduction r: 3.2 Logical Groupings of audited permission checks 29 3.3 Auditing of system servers via microkernel snooping 31 3.4...performed by servers other than the microkernel . Since altering each server to audit events would complicate the integration of new servers, a...modification to the microkernel was implemented to allow the microkernel to audit the requests made of other servers. Both methods for enhancing audit

Statistical properties of superimposed stationary spike trains.

PubMed

Deger, Moritz; Helias, Moritz; Boucsein, Clemens; Rotter, Stefan

2012-06-01

The Poisson process is an often employed model for the activity of neuronal populations. It is known, though, that superpositions of realistic, non- Poisson spike trains are not in general Poisson processes, not even for large numbers of superimposed processes. Here we construct superimposed spike trains from intracellular in vivo recordings from rat neocortex neurons and compare their statistics to specific point process models. The constructed superimposed spike trains reveal strong deviations from the Poisson model. We find that superpositions of model spike trains that take the effective refractoriness of the neurons into account yield a much better description. A minimal model of this kind is the Poisson process with dead-time (PPD). For this process, and for superpositions thereof, we obtain analytical expressions for some second-order statistical quantities-like the count variability, inter-spike interval (ISI) variability and ISI correlations-and demonstrate the match with the in vivo data. We conclude that effective refractoriness is the key property that shapes the statistical properties of the superposition spike trains. We present new, efficient algorithms to generate superpositions of PPDs and of gamma processes that can be used to provide more realistic background input in simulations of networks of spiking neurons. Using these generators, we show in simulations that neurons which receive superimposed spike trains as input are highly sensitive for the statistical effects induced by neuronal refractoriness.

The Evolution and Development of Neural Superposition

PubMed Central

Agi, Egemen; Langen, Marion; Altschuler, Steven J.; Wu, Lani F.; Zimmermann, Timo

2014-01-01

Visual systems have a rich history as model systems for the discovery and understanding of basic principles underlying neuronal connectivity. The compound eyes of insects consist of up to thousands of small unit eyes that are connected by photoreceptor axons to set up a visual map in the brain. The photoreceptor axon terminals thereby represent neighboring points seen in the environment in neighboring synaptic units in the brain. Neural superposition is a special case of such a wiring principle, where photoreceptors from different unit eyes that receive the same input converge upon the same synaptic units in the brain. This wiring principle is remarkable, because each photoreceptor in a single unit eye receives different input and each individual axon, among thousands others in the brain, must be sorted together with those few axons that have the same input. Key aspects of neural superposition have been described as early as 1907. Since then neuroscientists, evolutionary and developmental biologists have been fascinated by how such a complicated wiring principle could evolve, how it is genetically encoded, and how it is developmentally realized. In this review article, we will discuss current ideas about the evolutionary origin and developmental program of neural superposition. Our goal is to identify in what way the special case of neural superposition can help us answer more general questions about the evolution and development of genetically “hard-wired” synaptic connectivity in the brain. PMID:24912630

Impact of chemical plant start-up emissions on ambient ozone concentration

NASA Astrophysics Data System (ADS)

Ge, Sijie; Wang, Sujing; Xu, Qiang; Ho, Thomas

2017-09-01

Flare emissions, especially start-up flare emissions, during chemical plant operations generate large amounts of ozone precursors that may cause highly localized and transient ground-level ozone increment. Such an adverse ozone impact could be aggravated by the synergies of multiple plant start-ups in an industrial zone. In this paper, a systematic study on ozone increment superposition due to chemical plant start-up emissions has been performed. It employs dynamic flaring profiles of two olefin plants' start-ups to investigate the superposition of the regional 1-hr ozone increment. It also summaries the superposition trend by manipulating the starting time (00:00-10:00) of plant start-up operations and the plant distance (4-32 km). The study indicates that the ozone increment induced by simultaneous start-up emissions from multiple chemical plants generally does not follow the linear superposition of the ozone increment induced by individual plant start-ups. Meanwhile, the trend of such nonlinear superposition related to the temporal (starting time and operating hours of plant start-ups) and spatial (plant distance) factors is also disclosed. This paper couples dynamic simulations of chemical plant start-up operations with air-quality modeling and statistical methods to examine the regional ozone impact. It could be helpful for technical decision support for cost-effective air-quality and industrial flare emission controls.

The evolution and development of neural superposition.

PubMed

Agi, Egemen; Langen, Marion; Altschuler, Steven J; Wu, Lani F; Zimmermann, Timo; Hiesinger, Peter Robin

2014-01-01

Visual systems have a rich history as model systems for the discovery and understanding of basic principles underlying neuronal connectivity. The compound eyes of insects consist of up to thousands of small unit eyes that are connected by photoreceptor axons to set up a visual map in the brain. The photoreceptor axon terminals thereby represent neighboring points seen in the environment in neighboring synaptic units in the brain. Neural superposition is a special case of such a wiring principle, where photoreceptors from different unit eyes that receive the same input converge upon the same synaptic units in the brain. This wiring principle is remarkable, because each photoreceptor in a single unit eye receives different input and each individual axon, among thousands others in the brain, must be sorted together with those few axons that have the same input. Key aspects of neural superposition have been described as early as 1907. Since then neuroscientists, evolutionary and developmental biologists have been fascinated by how such a complicated wiring principle could evolve, how it is genetically encoded, and how it is developmentally realized. In this review article, we will discuss current ideas about the evolutionary origin and developmental program of neural superposition. Our goal is to identify in what way the special case of neural superposition can help us answer more general questions about the evolution and development of genetically "hard-wired" synaptic connectivity in the brain.

Static shape control for flexible structures

NASA Technical Reports Server (NTRS)

Rodriguez, G.; Scheid, R. E., Jr.

1986-01-01

An integrated methodology is described for defining static shape control laws for large flexible structures. The techniques include modeling, identifying and estimating the control laws of distributed systems characterized in terms of infinite dimensional state and parameter spaces. The models are expressed as interconnected elliptic partial differential equations governing a range of static loads, with the capability of analyzing electromagnetic fields around antenna systems. A second-order analysis is carried out for statistical errors, and model parameters are determined by maximizing an appropriate defined likelihood functional which adjusts the model to observational data. The parameter estimates are derived from the conditional mean of the observational data, resulting in a least squares superposition of shape functions obtained from the structural model.

Opportunities for the Mashup of Heterogenous Data Server via Semantic Web Technology

NASA Astrophysics Data System (ADS)

Ritschel, Bernd; Seelus, Christoph; Neher, Günther; Iyemori, Toshihiko; Koyama, Yukinobu; Yatagai, Akiyo; Murayama, Yasuhiro; King, Todd; Hughes, John; Fung, Shing; Galkin, Ivan; Hapgood, Michael; Belehaki, Anna

2015-04-01

Opportunities for the Mashup of Heterogenous Data Server via Semantic Web Technology European Union ESPAS, Japanese IUGONET and GFZ ISDC data server are developed for the ingestion, archiving and distributing of geo and space science domain data. Main parts of the data -managed by the mentioned data server- are related to near earth-space and geomagnetic field data. A smart mashup of the data server would allow a seamless browse and access to data and related context information. However the achievement of a high level of interoperability is a challenge because the data server are based on different data models and software frameworks. This paper is focused on the latest experiments and results for the mashup of the data server using the semantic Web approach. Besides the mashup of domain and terminological ontologies, especially the options to connect data managed by relational databases using D2R server and SPARQL technology will be addressed. A successful realization of the data server mashup will not only have a positive impact to the data users of the specific scientific domain but also to related projects, such as e.g. the development of a new interoperable version of NASA's Planetary Data System (PDS) or ICUS's World Data System alliance. ESPAS data server: https://www.espas-fp7.eu/portal/ IUGONET data server: http://search.iugonet.org/iugonet/ GFZ ISDC data server (semantic Web based prototype): http://rz-vm30.gfz-potsdam.de/drupal-7.9/ NASA PDS: http://pds.nasa.gov ICSU-WDS: https://www.icsu-wds.org

Secure Nearest Neighbor Query on Crowd-Sensing Data

PubMed Central

Cheng, Ke; Wang, Liangmin; Zhong, Hong

2016-01-01

Nearest neighbor queries are fundamental in location-based services, and secure nearest neighbor queries mainly focus on how to securely and quickly retrieve the nearest neighbor in the outsourced cloud server. However, the previous big data system structure has changed because of the crowd-sensing data. On the one hand, sensing data terminals as the data owner are numerous and mistrustful, while, on the other hand, in most cases, the terminals find it difficult to finish many safety operation due to computation and storage capability constraints. In light of they Multi Owners and Multi Users (MOMU) situation in the crowd-sensing data cloud environment, this paper presents a secure nearest neighbor query scheme based on the proxy server architecture, which is constructed by protocols of secure two-party computation and secure Voronoi diagram algorithm. It not only preserves the data confidentiality and query privacy but also effectively resists the collusion between the cloud server and the data owners or users. Finally, extensive theoretical and experimental evaluations are presented to show that our proposed scheme achieves a superior balance between the security and query performance compared to other schemes. PMID:27669253

Data-driven decision support for radiologists: re-using the National Lung Screening Trial dataset for pulmonary nodule management.

PubMed

Morrison, James J; Hostetter, Jason; Wang, Kenneth; Siegel, Eliot L

2015-02-01

Real-time mining of large research trial datasets enables development of case-based clinical decision support tools. Several applicable research datasets exist including the National Lung Screening Trial (NLST), a dataset unparalleled in size and scope for studying population-based lung cancer screening. Using these data, a clinical decision support tool was developed which matches patient demographics and lung nodule characteristics to a cohort of similar patients. The NLST dataset was converted into Structured Query Language (SQL) tables hosted on a web server, and a web-based JavaScript application was developed which performs real-time queries. JavaScript is used for both the server-side and client-side language, allowing for rapid development of a robust client interface and server-side data layer. Real-time data mining of user-specified patient cohorts achieved a rapid return of cohort cancer statistics and lung nodule distribution information. This system demonstrates the potential of individualized real-time data mining using large high-quality clinical trial datasets to drive evidence-based clinical decision-making.

iMODS: internal coordinates normal mode analysis server.

PubMed

López-Blanco, José Ramón; Aliaga, José I; Quintana-Ortí, Enrique S; Chacón, Pablo

2014-07-01

Normal mode analysis (NMA) in internal (dihedral) coordinates naturally reproduces the collective functional motions of biological macromolecules. iMODS facilitates the exploration of such modes and generates feasible transition pathways between two homologous structures, even with large macromolecules. The distinctive internal coordinate formulation improves the efficiency of NMA and extends its applicability while implicitly maintaining stereochemistry. Vibrational analysis, motion animations and morphing trajectories can be easily carried out at different resolution scales almost interactively. The server is versatile; non-specialists can rapidly characterize potential conformational changes, whereas advanced users can customize the model resolution with multiple coarse-grained atomic representations and elastic network potentials. iMODS supports advanced visualization capabilities for illustrating collective motions, including an improved affine-model-based arrow representation of domain dynamics. The generated all-heavy-atoms conformations can be used to introduce flexibility for more advanced modeling or sampling strategies. The server is free and open to all users with no login requirement at http://imods.chaconlab.org. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

An Analysis of Database Replication Technologies with Regard to Deep Space Network Application Requirements

NASA Technical Reports Server (NTRS)

Connell, Andrea M.

2011-01-01

The Deep Space Network (DSN) has three communication facilities which handle telemetry, commands, and other data relating to spacecraft missions. The network requires these three sites to share data with each other and with the Jet Propulsion Laboratory for processing and distribution. Many database management systems have replication capabilities built in, which means that data updates made at one location will be automatically propagated to other locations. This project examines multiple replication solutions, looking for stability, automation, flexibility, performance, and cost. After comparing these features, Oracle Streams is chosen for closer analysis. Two Streams environments are configured - one with a Master/Slave architecture, in which a single server is the source for all data updates, and the second with a Multi-Master architecture, in which updates originating from any of the servers will be propagated to all of the others. These environments are tested for data type support, conflict resolution, performance, changes to the data structure, and behavior during and after network or server outages. Through this experimentation, it is determined which requirements of the DSN can be met by Oracle Streams and which cannot.

Secure Nearest Neighbor Query on Crowd-Sensing Data.

PubMed

Cheng, Ke; Wang, Liangmin; Zhong, Hong

2016-09-22

Nearest neighbor queries are fundamental in location-based services, and secure nearest neighbor queries mainly focus on how to securely and quickly retrieve the nearest neighbor in the outsourced cloud server. However, the previous big data system structure has changed because of the crowd-sensing data. On the one hand, sensing data terminals as the data owner are numerous and mistrustful, while, on the other hand, in most cases, the terminals find it difficult to finish many safety operation due to computation and storage capability constraints. In light of they Multi Owners and Multi Users (MOMU) situation in the crowd-sensing data cloud environment, this paper presents a secure nearest neighbor query scheme based on the proxy server architecture, which is constructed by protocols of secure two-party computation and secure Voronoi diagram algorithm. It not only preserves the data confidentiality and query privacy but also effectively resists the collusion between the cloud server and the data owners or users. Finally, extensive theoretical and experimental evaluations are presented to show that our proposed scheme achieves a superior balance between the security and query performance compared to other schemes.