Inferring a weighted elastic network from partial unfolding with coarse-grained simulations

A number of studies have demonstrated that simple elastic network models can reproduce experimental B-factors, providing insights into the structure-function properties of proteins. Here, we report a study on how to improve an elastic network model and explore its performance by predicting the experimental B-factors. Elastic network models are built on the experimental C coordinates, and they only take the pairs of C atoms within a given cutoff distance r(c) into account. These models describe the interactions by elastic springs with the same force constant. We have developed a method based on numerical simulations with a simple coarse-grained force field, to attribute weights to these spring constants. This method considers the time that two C atoms remain connected in the network during partial unfolding, establishing a means of measuring the strength of each link. We examined two different coarse-grained force fields and explored the computation of these weights by unfolding the native structures. Proteins 2014; 82:119-129. (c) 2013 Wiley Periodicals, Inc.

Method validation using weighted linear regression models for quantification of UV filters in water samples

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Generalized interval vector spaces and interval optimization

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Integrable deformations of strings on symmetric spaces

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Discrete quantum phase spaces and the mod N invariance

An extended Weyl-Wigner transformation which maps operators onto periodic discrete quantum phase space representatives is discussed in which a mod N invariance is explicitly implemented. The relevance of this invariance for the mapped expression of products of operators is discussed. © 1992.

Solving the multiobjective environmental/economic dispatch problem using weighted sum and ε-constraint strategies and a predictor-corrector primal-dual interior point method

This paper proposes a technique for solving the multiobjective environmental/economic dispatch problem using the weighted sum and ε-constraint strategies, which transform the problem into a set of single-objective problems. In the first strategy, the objective function is a weighted sum of the environmental and economic objective functions. The second strategy considers one of the objective functions: in this case, the environmental function, as a problem constraint, bounded above by a constant. A specific predictor-corrector primal-dual interior point method which uses the modified log barrier is proposed for solving the set of single-objective problems generated by such strategies. The purpose of the modified barrier approach is to solve the problem with relaxation of its original feasible region, enabling the method to be initialized with unfeasible points. The tests involving the proposed solution technique indicate i) the efficiency of the proposed method with respect to the initialization with unfeasible points, and ii) its ability to find a set of efficient solutions for the multiobjective environmental/economic dispatch problem.

Lindelof spaces which are indestructible, productive, or D

We discuss relationships in Lindelof spaces among the properties "indestructible". "productive", "D", and related properties. (C) 2011 Elsevier B.V. All rights reserved.

Smart histogram analysis applied to the skull-stripping problem in T1-weighted MRI

In this paper we address the "skull-stripping" problem in 3D MR images. We propose a new method that employs an efficient and unique histogram analysis. A fundamental component of this analysis is an algorithm for partitioning a histogram based on the position of the maximum deviation from a Gaussian fit. In our experiments we use a comprehensive image database, including both synthetic and real MRI. and compare our method with other two well-known methods, namely BSE and BET. For all datasets we achieved superior results. Our method is also highly independent of parameter tuning and very robust across considerable variations of noise ratio.

On the Milnor fibre and L numbers of semi-weighted homogeneous arrangements

Inthispaperwestudygermsofpolynomialsformedbytheproductofsemi-weighted homogeneous polynomials of the same type, which we call semi-weighted homogeneous arrangements. It is shown how the L numbers of such polynomials are computed using only their weights and degree of homogeneity. A key point of the main theorem is to find the number called polar ratio of this polynomial class. An important consequence is the description of the Euler characteristic of the Milnor fibre of such arrangements only depending on their weights and degree of homogeneity. The constancy of the L numbers in families formed by such arrangements is shown, with the deformed terms having weighted degree greater than the weighted degree of the initial germ. Moreover, using the results of Massey applied to families of function germs, we obtain the constancy of the homology of the Milnor fibre in this family of semi-weighted homogeneous arrangements.

MAXIMAL PSEUDOCOMPACT AND MAXIMAL R-CLOSED SPACES

In this paper a space X is pseudocompact if it is Tychonoff and every real-valued continuous function on X is bounded. We obtain conditions under which a Tychonoff space is maximal pseudocompact and study conditions under which a regular space is maximal R-closed.

Average control of Markov decision processes with Feller transition probabilities and general action spaces

This paper studies the average control problem of discrete-time Markov Decision Processes (MDPs for short) with general state space, Feller transition probabilities, and possibly non-compact control constraint sets A(x). Two hypotheses are considered: either the cost function c is strictly unbounded or the multifunctions A(r)(x) = {a is an element of A(x) : c(x, a) <= r} are upper-semicontinuous and compact-valued for each real r. For these two cases we provide new results for the existence of a solution to the average-cost optimality equality and inequality using the vanishing discount approach. We also study the convergence of the policy iteration approach under these conditions. It should be pointed out that we do not make any assumptions regarding the convergence and the continuity of the limit function generated by the sequence of relative difference of the alpha-discounted value functions and the Poisson equations as often encountered in the literature. (C) 2012 Elsevier Inc. All rights reserved.

New characterizations for hyperbolic cylinders in anti-de Sitter spaces

In this paper we study complete maximal spacelike hypersurfaces in anti-de Sitter space H-1(n+1) with either constant scalar curvature or constant non-zero Gauss-Kronecker curvature. We characterize the hyperbolic cylinders H-m(c(1)) x Hn-m(c(2)), 1 <= m <= n - 1, as the only such hypersurfaces with (n - 1) principal curvatures with the same sign everywhere. In particular we prove that a complete maximal spacelike hypersurface in H-1(5) with negative constant Gauss-Kronecker curvature is isometric to H-1(c(1)) x H-3(c(2)). (C) 2012 Elsevier Inc. All rights reserved.

Gauge and integrable theories in loop spaces

We propose an integral formulation of the equations of motion of a large class of field theories which leads in a quite natural and direct way to the construction of conservation laws. The approach is based on generalized non-abelian Stokes theorems for p-form connections, and its appropriate mathematical language is that of loop spaces. The equations of motion are written as the equality of a hyper-volume ordered integral to a hyper-surface ordered integral on the border of that hyper-volume. The approach applies to integrable field theories in (1 + 1) dimensions, Chern-Simons theories in (2 + 1) dimensions, and non-abelian gauge theories in (2 + 1) and (3 + 1) dimensions. The results presented in this paper are relevant for the understanding of global properties of those theories. As a special byproduct we solve a long standing problem in (3 + 1)-dimensional Yang-Mills theory, namely the construction of conserved charges, valid for any solution, which are invariant under arbitrary gauge transformations. (C) 2012 Elsevier B.V. All rights reserved.

The discriminants associated to isotropy representations of symmetric spaces

We consider a generalized discriminant associated to a symmetric space which generalizes the discriminant of real symmetric matrices, and note that it can be written as a sum of squares of real polynomials. A method to estimate the minimum number of squares required to represent the discrimininant is developed and applied in examples.

Hypoellipticity in spaces of ultradistributions-Study of a model case

In this work we study C (a)-hypoellipticity in spaces of ultradistributions for analytic linear partial differential operators. Our main tool is a new a-priori inequality, which is stated in terms of the behaviour of holomorphic functions on appropriate wedges. In particular, for sum of squares operators satisfying Hormander's condition, we thus obtain a new method for studying analytic hypoellipticity for such a class. We also show how this method can be explicitly applied by studying a model operator, which is constructed as a perturbation of the so-called Baouendi-Goulaouic operator.