A note on the eigenvalues of a special class of matrices

In the analysis of stability of a variant of the Crank-Nicolson (C-N) method for the heat equation on a staggered grid a class of non-symmetric matrices appear that have an interesting property: their eigenvalues are all real and lie within the unit circle. In this note we shall show how this class of matrices is derived from the C-N method and prove that their eigenvalues are inside [-1, 1] for all values of m (the order of the matrix) and all values of a positive parameter a, the stability parameter sigma. As the order of the matrix is general, and the parameter sigma lies on the positive real line this class of matrices turns out to be quite general and could be of interest as a test set for eigenvalue solvers, especially as examples of very large matrices. (C) 2010 Elsevier B.V. All rights reserved.

Large time behaviour for functional differential equations with dominant eigenvalues of arbitrary order

The spectral theory for linear autonomous neutral functional differential equations (FDE) yields explicit formulas for the large time behaviour of solutions. Our results are based on resolvent computations and Dunford calculus, applied to establish explicit formulas for the large time behaviour of solutions of FDE. We investigate in detail a class of two-dimensional systems of FDE. (C) 2009 Elsevier Inc. All rights reserved.

Designing Novel Antitrypanosomal Agents from a Mixed Graph-Theoretical Substructural Approach

Chagas disease is nowadays the most serious parasitic health problem. This disease is caused by Trypanosoma cruzi. The great number of deaths and the insufficient effectiveness of drugs against this parasite have alarmed the scientific community worldwide. In an attempt to overcome this problem, a model for the design and prediction of new antitrypanosomal agents was obtained. This used a mixed approach, containing simple descriptors based on fragments and topological substructural molecular design descriptors. A data set was made up of 188 compounds, 99 of them characterized an antitrypanosomal activity and 88 compounds that belong to other pharmaceutical categories. The model showed sensitivity, specificity and accuracy values above 85%. Quantitative fragmental contributions were also calculated. Then, and to confirm the quality of the model, 15 structures of molecules tested as antitrypanosomal compounds (that we did not include in this study) were predicted, taking into account the information on the abovementioned calculated fragmental contributions. The model showed an accuracy of 100% which means that the ""in silico"" methodology developed by our team is promising for the rational design of new antitrypanosomal drugs. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 31: 882-894. 2010

Design of novel antituberculosis compounds using graph-theoretical and substructural approaches

The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed the worldwide scientific community. In an attempt to overcome this problem, two models for the design and prediction of new antituberculosis agents were obtained. The first used a mixed approach, containing descriptors based on fragments and the topological substructural molecular design approach (TOPS-MODE) descriptors. The other model used a combination of two-dimensional (2D) and three-dimensional (3D) descriptors. A data set of 167 compounds with great structural variability, 72 of them antituberculosis agents and 95 compounds belonging to other pharmaceutical categories, was analyzed. The first model showed sensitivity, specificity, and accuracy values above 80% and the second one showed values higher than 75% for these statistical indices. Subsequently, 12 structures of imidazoles not included in this study were designed, taking into account the two models. In both cases accuracy was 100%, showing that the methodology in silico developed by us is promising for the rational design of antituberculosis drugs.