Continuous GRASP with a local active-set method for bound-constrained global optimization

Global optimization seeks a minimum or maximum of a multimodal function over a discrete or continuous domain. In this paper, we propose a hybrid heuristic-based on the CGRASP and GENCAN methods-for finding approximate solutions for continuous global optimization problems subject to box constraints. Experimental results illustrate the relative effectiveness of CGRASP-GENCAN on a set of benchmark multimodal test functions.

Algorithms for Maximum Independent Set in Convex Bipartite Graphs

A bipartite graph G = (V, W, E) is convex if there exists an ordering of the vertices of W such that, for each v. V, the neighbors of v are consecutive in W. We describe both a sequential and a BSP/CGM algorithm to find a maximum independent set in a convex bipartite graph. The sequential algorithm improves over the running time of the previously known algorithm and the BSP/CGM algorithm is a parallel version of the sequential one. The complexity of the algorithms does not depend on |W|.

HOMEOMORPHISMS OF THE ANNULUS WITH A TRANSITIVE LIFT II

Let f be a homeomorphism of the closed annulus A that preserves the orientation, the boundary components and that has a lift (f) over tilde to the in finite strip (A) over tilde which is transitive. We show that, if the rotation number of (f) over tilde restricted to both boundary components of A is strictly positive, then there exists a closed nonempty connected set Gamma subset of (A) over tilde such that Gamma subset of] - infinity,0] x [0,1], Gamma is unbounded, the projection of to Gamma A is dense, Gamma - (1, 0) subset of Gamma and (f) over tilde(Gamma) subset of Gamma. Also, if p(1) is the projection on the first coordinate of (A) over tilde, then there exists d > 0 such that, for any (z) over tilde is an element of Gamma, lim sup (n ->infinity) p(1)((f) over tilde (n) ((Z) over tilde)) - p(1) ((Z) over tilde)/n < -d.

Homeomorphisms of the annulus with a transitive lift

Let f be a homeomorphism of the closed annulus A that preserves the orientation, the boundary components and that has a lift (f) over tilde to the infinite strip (A) over tilde which is transitive. We show that, if the rotation numbers of both boundary components of A are strictly positive, then there exists a closed nonempty unbounded set B(-) subset of (A) over tilde such that B(-) is bounded to the right, the projection of B to A is dense, B - (1, 0) subset of B and (f) over tilde (B) subset of B. Moreover, if p(1) is the projection on the first coordinate of (A) over tilde, then there exists d > 0 such that, for any (z) over tilde is an element of B(-), lim sup (n ->infinity) p1((f) over tilde (n)((z) over tilde)) - p(1) ((z) over tilde)/n < - d. In particular, using a result of Franks, we show that the rotation set of any homeomorphism of the annulus that preserves orientation, boundary components, which has a transitive lift without fixed points in the boundary is an interval with 0 in its interior.

On the manifold structure of the set of unparameterized embeddings with low regularity

Given manifolds M and N, with M compact, we study the geometrical structure of the space of embeddings of M into N, having less regularity than C(infinity) quotiented by the group of diffeomorphisms of M.

A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.