Quasiconformal maps, analytic capacity, and non linear potentials

"Vegeu el resum a l'inici del document del fitxer adjunt."

Calderón-Zygmund capacities and Wolff potentials on Cantor sets

"Vegeu el resum a l'inici del document del fitxer adjunt."

Nuclear magnetic resonance chemical shifts with the statistical average of orbital-dependent model potentials in Kohn-Sham density functional theory

The performance of the SAOP potential for the calculation of NMR chemical shifts was evaluated. SAOP results show considerable improvement with respect to previous potentials, like VWN or BP86, at least for the carbon, nitrogen, oxygen, and fluorine chemical shifts. Furthermore, a few NMR calculations carried out on third period atoms (S, P, and Cl) improved when using the SAOP potential

Splitting statistical potentials into meaningful scoring functions: testing the prediction of near-native structures from decoy conformations

Background: Recent advances on high-throughput technologies have produced a vast amount of protein sequences, while the number of high-resolution structures has seen a limited increase. This has impelled the production of many strategies to built protein structures from its sequence, generating a considerable amount of alternative models. The selection of the closest model to the native conformation has thus become crucial for structure prediction. Several methods have been developed to score protein models by energies, knowledge-based potentials and combination of both.Results: Here, we present and demonstrate a theory to split the knowledge-based potentials in scoring terms biologically meaningful and to combine them in new scores to predict near-native structures. Our strategy allows circumventing the problem of defining the reference state. In this approach we give the proof for a simple and linear application that can be further improved by optimizing the combination of Zscores. Using the simplest composite score () we obtained predictions similar to state-of-the-art methods. Besides, our approach has the advantage of identifying the most relevant terms involved in the stability of the protein structure. Finally, we also use the composite Zscores to assess the conformation of models and to detect local errors.Conclusion: We have introduced a method to split knowledge-based potentials and to solve the problem of defining a reference state. The new scores have detected near-native structures as accurately as state-of-art methods and have been successful to identify wrongly modeled regions of many near-native conformations.

Adsorption potentials for nonplanar geometries

We present a method to compute, assuming a continuous distribution of sources, the elementary potential created by a differential element of volume of matter, whose integral generates a known adsorption field V(z) for a planar surface. We show that this elementary potential is univocally determined by the original field and can be used to generate adsorption potentials for other nontrivial geometries. We illustrate the method for the Chizmeshya-Cole-Zaremba physisorption potential and discuss several examples and applications.

Correlations derived from modern nucleon-nucleon potentials

Various modern nucleon-nucleon (NN) potentials yield a very accurate fit to the nucleon-nucleon scattering phase shifts. The differences between these interactions in describing properties of nuclear matter are investigated. Various contributions to the total energy are evaluated employing the Hellmann-Feynman theorem. Special attention is paid to the two-nucleon correlation functions derived from these interactions. Differences in the predictions of the various interactions can be traced back to the inclusion of nonlocal terms.

Hypernuclear structure with the new Nijmegen potentials

Information on level density for nuclei with mass numbers A?20250 is deduced from discrete low-lying levels and neutron resonance data. The odd-mass nuclei exhibit in general 47 times the level density found for their neighboring even-even nuclei at the same excitation energy. This excess corresponds to an entropy of ?1.7kB for the odd particle. The value is approximately constant for all midshell nuclei and for all ground state spins. For these nuclei it is argued that the entropy scales with the number of particles not coupled in Cooper pairs. A simple model based on the canonical ensemble theory accounts qualitatively for the observed properties.

Brownian motion in short range random potentials

A numerical study of Brownian motion of noninteracting particles in random potentials is presented. The dynamics are modeled by Langevin equations in the high friction limit. The random potentials are Gaussian distributed and short ranged. The simulations are performed in one and two dimensions. Different dynamical regimes are found and explained. Effective subdiffusive exponents are obtained and commented on.

An analytical approach to sorting in periodic and random potentials

There has been a recent revolution in the ability to manipulate micrometer-sized objects on surfaces patterned by traps or obstacles of controllable configurations and shapes. One application of this technology is to separate particles driven across such a surface by an external force according to some particle characteristic such as size or index of refraction. The surface features cause the trajectories of particles driven across the surface to deviate from the direction of the force by an amount that depends on the particular characteristic, thus leading to sorting. While models of this behavior have provided a good understanding of these observations, the solutions have so far been primarily numerical. In this paper we provide analytic predictions for the dependence of the angle between the direction of motion and the external force on a number of model parameters for periodic as well as random surfaces. We test these predictions against exact numerical simulations.

Giant acceleration of free diffusion by use of titled periodic potentials

The effective diffusion coefficient for the overdamped Brownian motion in a tilted periodic potential is calculated in closed analytical form. Universality classes and scaling properties for weak thermal noise are identified near the threshold tilt where deterministic running solutions set in. In this regime the diffusion may be greatly enhanced, as compared to free thermal diffusion with, for a realistic experimental setup, an enhancement of up to 14 orders of magnitude.

Abnormal Error Monitoring in Math-Anxious Individuals: Evidence from Error-Related Brain Potentials.

This study used event-related brain potentials to investigate whether math anxiety is related to abnormal error monitoring processing. Seventeen high math-anxious (HMA) and seventeen low math-anxious (LMA) individuals were presented with a numerical and a classical Stroop task. Groups did not differ in terms of trait or state anxiety. We found enhanced error-related negativity (ERN) in the HMA group when subjects committed an error on the numerical Stroop task, but not on the classical Stroop task. Groups did not differ in terms of the correct-related negativity component (CRN), the error positivity component (Pe), classical behavioral measures or post-error measures. The amplitude of the ERN was negatively related to participants" math anxiety scores, showing a more negative amplitude as the score increased. Moreover, using standardized low resolution electromagnetic tomography (sLORETA) we found greater activation of the insula in errors on a numerical task as compared to errors in a nonnumerical task only for the HMA group. The results were interpreted according to the motivational significance theory of the ERN.

Investigació integrada amb EPs i RMf de la interacció entre la memòria de treball i la distracció

Estudi elaborat a partir d’una estada a la University of Wales, Bangor, Regne Unit entre setembre i desembre del 2006. Els sons distractors augmenten el temps de reacció i el nombre de respostes incorrectes en una tasca de classificació visual, demostrant que hi ha distracció conductual durant la realització de la tasca visual. L’enregistrament concomitant de potencials evocats durant la distracció mostra un patró neuroelèctric característic, el potencial de distracció, que es caracteritza per una ona trifàsica. Darrerament, s’ha demostrat que factors “des de dalt” associats al muntatge experimental tindrien una gran influència en els efectes que els estímuls distractors tindrien en la tasca. Estudis recents mostrarien que aquesta resposta d’atenció exògena es pot modular per la càrrega en memòria de treball, reduint-ne la distracció amb la càrrega, fet que contradiu altres dades que mostraven l’efecte oposat. L’objectiu d’aquest estudi ha estat investigar en quines condicions la càrrega en memòria de treball pot exercir un efecte modulador en les respostes conductuals i cerebrals als sons novedosos distractors, i establir la dinàmica espacio-temporal d’aquesta modulació.

Sistema de información SIGARQ: desarrollo de un aplicativo S.I.G. para la gestión de la secuencia estratigráfica de una intervención arqueológica

El Sistema de Información Geográfica Arqueológico (SIGARQ), pretende ser una herramienta que permita integrar, gestionar y analizar todos aquellos datos procedentes de cualquier tipo de intervención arqueológica independientemente de la naturaleza del elemento patrimonial a estudiar y de la técnica de trabajo empleada en la intervención. Al mismo tiempo ha de permitir contextualizar cada una de las intervenciones y sus resultados en un marco geográfico más extenso. De esta manera, el proyecto actual también supone un avance de las potencialidades del sistema de cara a la gestión patrimonial del territorio y los estudios de carácter paisajístico.

A numerical solver for a nonlinear Fokker-Planck equation representation of neuronal network dynamics

To describe the collective behavior of large ensembles of neurons in neuronal network, a kinetic theory description was developed in [13, 12], where a macroscopic representation of the network dynamics was directly derived from the microscopic dynamics of individual neurons, which are modeled by conductance-based, linear, integrate-and-fire point neurons. A diffusion approximation then led to a nonlinear Fokker-Planck equation for the probability density function of neuronal membrane potentials and synaptic conductances. In this work, we propose a deterministic numerical scheme for a Fokker-Planck model of an excitatory-only network. Our numerical solver allows us to obtain the time evolution of probability distribution functions, and thus, the evolution of all possible macroscopic quantities that are given by suitable moments of the probability density function. We show that this deterministic scheme is capable of capturing the bistability of stationary states observed in Monte Carlo simulations. Moreover, the transient behavior of the firing rates computed from the Fokker-Planck equation is analyzed in this bistable situation, where a bifurcation scenario, of asynchronous convergence towards stationary states, periodic synchronous solutions or damped oscillatory convergence towards stationary states, can be uncovered by increasing the strength of the excitatory coupling. Finally, the computation of moments of the probability distribution allows us to validate the applicability of a moment closure assumption used in [13] to further simplify the kinetic theory.