Structural relaxation and chain dynamics in polymer melts : a computational investigation on the role of the intramolecular barriers

149 p. : il. col.

A Computational Module Assembled from Different Protease Family Motifs Identifies PI PLC from Bacillus cereus as a Putative Prolyl Peptidase with a Serine Protease Scaffold

Proteolytic enzymes have evolved several mechanisms to cleave peptide bonds. These distinct types have been systematically categorized in the MEROPS database. While a BLAST search on these proteases identifies homologous proteins, sequence alignment methods often fail to identify relationships arising from convergent evolution, exon shuffling, and modular reuse of catalytic units. We have previously established a computational method to detect functions in proteins based on the spatial and electrostatic properties of the catalytic residues (CLASP). CLASP identified a promiscuous serine protease scaffold in alkaline phosphatases (AP) and a scaffold recognizing a beta-lactam (imipenem) in a cold-active Vibrio AP. Subsequently, we defined a methodology to quantify promiscuous activities in a wide range of proteins. Here, we assemble a module which encapsulates the multifarious motifs used by protease families listed in the MEROPS database. Since APs and proteases are an integral component of outer membrane vesicles (OMV), we sought to query other OMV proteins, like phospholipase C (PLC), using this search module. Our analysis indicated that phosphoinositide-specific PLC from Bacillus cereus is a serine protease. This was validated by protease assays, mass spectrometry and by inhibition of the native phospholipase activity of PI-PLC by the well-known serine protease inhibitor AEBSF (IC50 = 0.018 mM). Edman degradation analysis linked the specificity of the protease activity to a proline in the amino terminal, suggesting that the PI-PLC is a prolyl peptidase. Thus, we propose a computational method of extending protein families based on the spatial and electrostatic congruence of active site residues.

Computational study of the vortex path variation with the VG height

An extensive range of conventional, vane-type, passive vortex generators (VGs) are in use for successful applications of flow separation control. In most cases, the VG height is designed with the same thickness as the local boundary layer at the VG position. However, in some applications, these conventional VGs may produce excess residual drag. The so-called low-profile VGs can reduce the parasitic drag associated to this kind of passive control devices. As suggested by many authors, low-profile VGs can provide enough momentum transfer over a region several times their own height for effective flow-separation control with much lower drag. The main objective of this work is to study the variation of the path and the development of the primary vortex generated by a rectangular VG mounted on a flat plate with five different device heights h = delta, h(1) = 0.8 delta, h(2) = 0.6 delta, h(3) = 0.4 delta and h(4) = 0.2 delta, where delta is the local boundary layer thickness. For this purpose, computational simulations have been carried out at Reynolds number Re = 1350 based on the height of the conventional VG h = 0.25m with the angle of attack of the vane to the oncoming flow beta = 18.5 degrees. The results show that the VG scaling significantly affects the vortex trajectory and the peak vorticity generated by the primary vortex.

Distributional semantics and machine learning for statistical machine translation

[EU]Lan honetan semantika distribuzionalaren eta ikasketa automatikoaren erabilera aztertzen dugu itzulpen automatiko estatistikoa hobetzeko. Bide horretan, erregresio logistikoan oinarritutako ikasketa automatikoko eredu bat proposatzen dugu hitz-segiden itzulpen- probabilitatea modu dinamikoan modelatzeko. Proposatutako eredua itzulpen automatiko estatistikoko ohiko itzulpen-probabilitateen orokortze bat dela frogatzen dugu, eta testuinguruko nahiz semantika distribuzionaleko informazioa barneratzeko baliatu ezaugarri lexiko, hitz-cluster eta hitzen errepresentazio bektorialen bidez. Horretaz gain, semantika distribuzionaleko ezagutza itzulpen automatiko estatistikoan txertatzeko beste hurbilpen bat lantzen dugu: hitzen errepresentazio bektorial elebidunak erabiltzea hitz-segiden itzulpenen antzekotasuna modelatzeko. Gure esperimentuek proposatutako ereduen baliagarritasuna erakusten dute, emaitza itxaropentsuak eskuratuz oinarrizko sistema sendo baten gainean. Era berean, gure lanak ekarpen garrantzitsuak egiten ditu errepresentazio bektorialen mapaketa elebidunei eta hitzen errepresentazio bektorialetan oinarritutako hitz-segiden antzekotasun neurriei dagokienean, itzulpen automatikoaz haratago balio propio bat dutenak semantika distribuzionalaren arloan.

Cross-linguistic influences in the phonetic and lexical component in English, Baque and Spanish: Contextual and individual factors in language acquisition and attrition.

350 p.

Visualización interactiva de grafos con el programa Xglore

[ES] El presente manual describe el manejo de grafos de forma interactiva en el entorno 3D que proporciona el programa Xglore (http://sourceforge.net/projects/xglore/). Forma parte del proyecto “Nerthusv2: Base de datos léxica en 3D del inglés antiguo” patrocinado por el Ministerio de Ciencia e Innovación (nº: FFI08-04448/FILO).

Psicología Evolutiva y Psicología Evolucionista. Claves para la discusión

[Es] La teoría creacionista, universalmente en vigor antes de Darwin (y aún hoy sostenida por más de uno) sostenía que había habido una mente (divina), encargada de diseñar al hombre; que le puso ojos para que viera, oídos, mente para que pensara...Desde Darwin, por el contrario, se opina que la necesidad de enfrentarse a problemas diversos hizo que la mente fuera diversificándose, a través de sucesivas selecciones de las mentes más adaptativas. Según esto: 1.-¿Existen maquinarias biológicas “especializadas” en nuestro cerebro?. Y si existieran, 2.-¿Se desarrollan de forma espontánea?; es decir, sin esfuerzo ni instrucción formal? 3.-¿Se despliegan de forma inconsciente, autónoma y similar en todos los seres humanos? En definitiva: ¿Existe algo (facultad psicológica, órgano mental, sistema neurológico, módulo computacional…) que permita decir que las personas saben esto… o aquello… en el mismo sentido que las arañas saben tejer o los pájaros construir sus nidos?

MPI parallel programming of mixed integer optimization problems using CPLEX with COIN-OR

The aim of this technical report is to present some detailed explanations in order to help to understand and use the Message Passing Interface (MPI) parallel programming for solving several mixed integer optimization problems. We have developed a C++ experimental code that uses the IBM ILOG CPLEX optimizer within the COmputational INfrastructure for Operations Research (COIN-OR) and MPI parallel computing for solving the optimization models under UNIX-like systems. The computational experience illustrates how can we solve 44 optimization problems which are asymmetric with respect to the number of integer and continuous variables and the number of constraints. We also report a comparative with the speedup and efficiency of several strategies implemented for some available number of threads.

Scenario Cluster Lagrangian Decomposition in two stage stochastic mixed 0-1 optimization

In this paper we introduce four scenario Cluster based Lagrangian Decomposition (CLD) procedures for obtaining strong lower bounds to the (optimal) solution value of two-stage stochastic mixed 0-1 problems. At each iteration of the Lagrangian based procedures, the traditional aim consists of obtaining the solution value of the corresponding Lagrangian dual via solving scenario submodels once the nonanticipativity constraints have been dualized. Instead of considering a splitting variable representation over the set of scenarios, we propose to decompose the model into a set of scenario clusters. We compare the computational performance of the four Lagrange multiplier updating procedures, namely the Subgradient Method, the Volume Algorithm, the Progressive Hedging Algorithm and the Dynamic Constrained Cutting Plane scheme for different numbers of scenario clusters and different dimensions of the original problem. Our computational experience shows that the CLD bound and its computational effort depend on the number of scenario clusters to consider. In any case, our results show that the CLD procedures outperform the traditional LD scheme for single scenarios both in the quality of the bounds and computational effort. All the procedures have been implemented in a C++ experimental code. A broad computational experience is reported on a test of randomly generated instances by using the MIP solvers COIN-OR and CPLEX for the auxiliary mixed 0-1 cluster submodels, this last solver within the open source engine COIN-OR. We also give computational evidence of the model tightening effect that the preprocessing techniques, cut generation and appending and parallel computing tools have in stochastic integer optimization. Finally, we have observed that the plain use of both solvers does not provide the optimal solution of the instances included in the testbed with which we have experimented but for two toy instances in affordable elapsed time. On the other hand the proposed procedures provide strong lower bounds (or the same solution value) in a considerably shorter elapsed time for the quasi-optimal solution obtained by other means for the original stochastic problem.

Avances en algoritmos de estimación de distribuciones. Alternativas en el aprendizaje y representación de problemas

131 p.: graf.

Algorithms for colour image processing based on neurological models

373 p. : il., gráf., fot., tablas

A methodology for the semiautomatic annotation of EPEC-RolSem, a basque corpus labeled at predicative level following the PropBank-Verb Net model

In this article we describe the methodology developed for the semiautomatic annotation of EPEC-RolSem, a Basque corpus labeled at predicate level following the PropBank-VerbNet model. The methodology presented is the product of detailed theoretical study of the semantic nature of verbs in Basque and of their similarities and differences with verbs in other languages. As part of the proposed methodology, we are creating a Basque lexicon on the PropBank-VerbNet model that we have named the Basque Verb Index (BVI). Our work thus dovetails the general trend toward building lexicons from tagged corpora that is clear in work conducted for other languages. EPEC-RolSem and BVI are two important resources for the computational semantic processing of Basque; as far as the authors are aware, they are also the first resources of their kind developed for Basque. In addition, each entry in BVI is linked to the corresponding verb-entry in well-known resources like PropBank, VerbNet, WordNet, Levin’s Classification and FrameNet. We have also implemented several automatic processes to aid in creating and annotating the BVI, including processes designed to facilitate the task of manual annotation.

Rol semantikoen etiketatze automatikoa : rol multzoak eta hautapen murriztapenak

158 p. : graf.

Generating cluster submodels from a multistage stochastic mixed integer optimization model using break stage

We present a scheme to generate clusters submodels with stage ordering from a (symmetric or a nonsymmetric one) multistage stochastic mixed integer optimization model using break stage. We consider a stochastic model in compact representation and MPS format with a known scenario tree. The cluster submodels are built by storing first the 0-1 the variables, stage by stage, and then the continuous ones, also stage by stage. A C++ experimental code has been implemented for reordering the stochastic model as well as the cluster decomposition after the relaxation of the non-anticipativiy constraints until the so-called breakstage. The computational experience shows better performance of the stage ordering in terms of elapsed time in a randomly generated testbed of multistage stochastic mixed integer problems.

SNP Discovery in European Anchovy (Engraulis encrasicolus, L) by High-Throughput Transcriptome and Genome Sequencing

12 p.