Search results for "VECTOR"

Triatomine vectors of Trypanosoma cruzi: a molecular perspective based on nuclear ribosomal DNA markers.

2002

Chagas disease (American trypanosomiasis) is mainly transmitted by blood-sucking bugs of the reduviid subfamily Triatominae (Hemiptera: Prosorrhyncha). Control strategies are directed mainly against these insect vectors, as no vaccine is available and, except in the very early stage of infection, there is no effective chemotherapy. Studies of deoxyribonucleic acid (DNA) will lead to major advances in our knowledge of Triatominae and their relationships to Chagas disease transmission, epidemiology and control. Analyses of complete sequences of nuclear genes coding for ribosomal ribonucleic acid (rRNA) (rRNA genes) and spacers furnish significant information at the levels of higher taxons, ge…

Complex Ground-State and Excitation Energies in Coupled-Cluster Theory

2021

Since in coupled-cluster (CC) theory ground-state and excitation energies are eigenvalues of a non-Hermitian matrix, these energies can in principle take on complex values. In this paper we discuss the appearance of complex energy values in CC calculations from a mathematical perspective. We analyze the behaviour of the eigenvalues of Hermitian matrices that are perturbed (in a non-Hermitian manner) by a real parameter. Based on these results we show that for CC calculations with real-valued Hamiltonian matrices the ground-state energy generally takes a real value. Furthermore, we show that in the case of real-valued Hamiltonian matrices complex excitation energies only occur in the context…

Drug Activity Characterization Using One-Class Support Vector Machines with Counterexamples

2013

The problem of detecting chemical activity in drugs from its molecular description constitutes a challenging and hard learning task. The corresponding prediction problem can be tackled either as a binary classification problem (active versus inactive compounds) or as a one class problem. The first option leads usually to better prediction results when measured over small and fixed databases while the second could potentially lead to a much better characterization of the active class which could be more important in more realistic settings. In this paper, a comparison of these two options is presented when support vector models are used as predictors.

A study of coronene?coronene association using atom?atom pair potentials

1996

A study of the coronene—coronene association using different interaction potentials based on an atom-atom pair potential proposed by Fraga has been performed. The interaction potentials employed differ in the way the electrostatic and/or dispersion contributions are computed. The influence of both contributions on the geometries predicted for the coronene dimer is discussed in order to analyze the effectiveness of the different interaction potentials. The stationary points found in each interaction energy hypersurface are characterized by calculating the Hessian eigenvalues. Results are discussed in the light of those previously reported for the benzene dimer. Stacked-displaced structures a…

Improved embedded molecular cluster model

2002

We demonstrate that boundary effects (i.e., displacements of the cluster boundary atoms from their lattice sites and the difference between effective charges of the perfect crystal atoms and those of the cluster atoms in the case of a cluster with no point defect in it) in an embedded molecular cluster (EMC) model can be radically reduced. A new embedding scheme is proposed. It includes search for the structural elements (SE) of which perfect crystal is composed, use of corresponding to these SE expression for the total energy, and application of the degree of localization of equations consistent with the wave functions of the cluster. To get equations for the cluster wave functions, the pr…

Donor-acceptor substituted polyenes : orientation in mono- and multilayers

1992

Large molecules containing different chemical units whose interactions within the molecule result in new macroscopically observable effects, have become increasingly important.The organization of molecules of this type in ordered structures leads to functional molecular materials.Their use in molecular electronics requires that the units exhibit specific electronic properties. Recently, we reported on the intramolecular energy transfer through terminally substituted conjugated polyenes. An intramolecular electron transfer within donor-acceptor substituted polyenes can be achieved by introducing suitable terminal groups.

ChemInform Abstract: Annelated Calixarenes Composed of Calix(4)arenes with Hydroxy Groups in the Endo and Exo Position.

2010

Numerical 3D modelling of turbulent melt flow in a large CZ system with horizontal DC magnetic field. II. Comparison with measurements

2004

This paper presents a comparison between numerically calculated and measured temperature distributions in turbulent flow in a laboratory model for a CZ large silicon single crystal industrial growth system with a horizontal DC magnetic field. The laboratory model consists of an electrically heated 20” crucible with low-temperature InGaSn melt, a water-cooled metallic crystal model, and a magnet system creating a horizontal magnetic field in the range 0–. Distributions of time-averaged temperature values in various cross sections in the melt are obtained from measurements by a multichannel thermocouple system. A 3D numerical model for the scalar potential induced in the melt by the velocity …

Chiral anomalies in even and odd dimensions

1985

Odd dimensional Yang-Mills theories with an extra ‘topological mass” term, defined by the Chern-Simons secondary characteristic, are discussed. It is shown in detail how the topological mass affects the equal time charge commutation relations and how the modified commutation relations are related to non-abelian chiral anomalies in even dimensions. We also study the SU(3) chiral model (Wess-Zumino model) in four dimensions and we show how a gauge invariant interaction with an external SU(3) vector potential can be defined with the help of the Chern-Simons characteristic in five dimensions.

The role of resonances in chiral perturbation theory

1989

32 páginas, 2 figuras, 5 tablas.-- BUTP-88-18 ; CERN-TH-5185-88 ; CPT-2158 ; UWTHPH-1988-29.