Structural Basis for Interaction of Inhibitors with Cyclin-Dependent Kinase 2

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

Basis sets applied to the theoretical study of the vibrational structure of hexaaquaaluminum(III) ion

Gaussian basis sets were developed with the Generator Coordinate Hartree-Fock (GCHF) method for the atoms from H (14s), O (23s16p), and Al (29sl9p) in the ground state. These basis sets were then contracted to 3s (12,1,1), 5s3p (18,2,1,1,1/14,1,1), and 7s5p (20,3,2,1,1,1,1/14,2,1,1,1) for H, O and Al atoms, respectively, by a standard procedure. The quality of contracted basis sets in molecular calculations was evaluated through studies of the total and orbital (epsilon(HOMO) and epsilon(HOMO-1)) energies at the HF level for the hexaaquaaluminum(III) ion, [AI(H(2)O)(6)](3+). For the O atom, the 5s3p was supplemented with d polarization function and it was used in combination with 3s, and 7s5p for H and Al atoms was used to the theoretical interpretation of the Infrared (IR) spectrum of hexaaquaaluminum(III) ion. The calculations of the IR-spectrum were also performed at the HF level and it showed that the basis sets obtained with the aid of GCHF method lead to the selection of useful contracted Gaussian basis sets for the theoretical study of vibrational property of ionic specie of our interest. (C) 2004 Elsevier B.V. All rights reserved.

All electron fully relativistic Dirac-Fock calculation for darmstadtium carbide using prolapse free basis set

For the first time, ab inito all electron fully relativistic and correlated Dirac-Fock calculations with prolapse free basis set are reported for a Super Heavy Element. We investigated the relativistic effects on bonding and on some spectroscopic constants for the darmstadtium carbide and our results at DF/CCSD(T) with a prolapse free basis set suggest for R-e, omega(e) and D-e the values of 174 pm, 1114 cm(-1) and 7.29 eV, respectively. These values are very similar to the values for PtC found on literature. It was also found that prolapse free basis set may be important to estimate the dissociation energy using Relativistic 4-components correlated methods. (c) 2007 ELsevier B.V. All rights reserved.

Designing Gaussian basis sets to the theoretical study of the piezoelectric effect of perovskite (BaTiO3)

Gaussian basis sets (24s14p, 30s19p14d, and 33s21p14d for O (P-3), Ti (S-5), and Ba (S-1) atoms, respectively), are designed with the strategy of the Generator Coordinate Hartree-Fock method. The basis sets are then contracted to [6s4p], [10s5p4d], and [16s9p5d] to O, Ti, and Ba atoms, respectively, and used in calculations of total and orbital energies of (TiO+2)-Ti-1 and (BaO)-Ba-1 fragments for quality evaluation in molecular studies. For O atom, the [6s4p] basis set is enriched with d polarization function and used along with the [10s5p4d] and [16s9p5d] basis sets for the theoretical study of the piezoelectric effect of perovskite (BaTiO3). The results of this work evidence that the piezoelectric properties in BaTiO3 can be caused by electrostatic interactions. (C) 2003 Elsevier B.V. All rights reserved.

Development of basis sets to calculations of the electronic structure of YMnO3

The generator coordinate Hartree-Fock method was used to develop 20s17p, 30s20p14d, and 30s21p16d Gaussian basis sets for the O ((3)p), Mn (S-6), and Y (D-2) atoms, respectively. The Gaussian basis sets were contracted to 20s17p/9s7p, 30s20p14d/11s7p7d, and 30s21p16d/14s7p7d and utilized in calculations of total energy and orbital energies of the (MnO1+)-Mn-5 and (YO1+)-Y-3 fragments to evaluate its quality in molecular studies. Finally, the contracted basis set for O atom was supplemented with one polarization function of d symmetry and used along with the other contracted basis sets (for Mn and Y) to calculate dipole moments, total energy, and total atomic charges in YMnO3 in space group D-6h. The analysis of those properties showed that is reasonable to believe that YMnO3 present behavior of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.

Gaze pursuit and arm control of adolescent males diagnosed with attention deficit hyperactivity disorder (ADHD) and normal controls: evidence of a dissociation in processing visual information of short and long duration

Three-dimensional kinematic analysis of line of gaze, arm and ball was used to describe the visual and motor behaviour of male adolescents diagnosed with attention deficit hyperactivity disorder (ADHD). The ADHD participants were tested when both on (ADHD-On) and off (ADHD-Off) their medication and compared to age-matched normal controls in a modified table tennis task that required tracking the ball and hitting to cued right and left targets. Long-duration information was provided by a pre-cue, in which the target was illuminated approximately 2 s before the serve, and short-duration information by an early-cue illuminated about 350 ms after the serve, leaving -500 ms to select the target and perform the action. The ADHD groups differed significantly from the control group in both the pre-cue and early-cue conditions in being less accurate, in having a later onset and duration of pursuit tracking, and a higher frequency of gaze on and off the ball. The use of medication significantly reduced the gaze frequency of the ADHD participants, but surprisingly this did not lead to an increase in pursuit tracking, suggesting a barrier was reached beyond which ball flight information could not be processed. The control and ADHD groups did not differ in arm movement onset, duration and velocity in the short-duration early-cue condition; in the long-duration pre-cue condition, however, the ADHD group's movement time onset and arm velocity differed significantly from controls. The results show that the ADHD groups were able to process short-duration information without experiencing adverse effects on their motor behaviour; however, long-duration information contributed to irregular movement control.

The neuranatomical basis of central control of cardiorespiratory interactions in vertebrates

It seems that a dual location for vagal preganglionic neurones (VPNs) has important functional correlates in all vertebrates. This may be particularly the case with the central control exerted over the heart by cardiac VPNs (CVPNs). About 30 % of VPNs but up to 70 % of CVPNs are in the nucleus ambiguus (NA) of mammals. There is a similar proportional representation of VPNs between the major vagal nuclei in amphibians and turtles but in fish and crocodilians; the proportion of VPNs in the NA is closer to 10% and in some lizards and birds it is about 5%. However, the CVPNs are distributed unequally between these nuclei so that 45 % of the CVPNs are located in the NA of the dogfish, and about 30% in the NA of Xenopus and the duck. This topographical separation of CVPNs seems to be of importance in the central control of the heart. Cells in one location may show respiration-related activity (e.g those in the dorsal vagal nucleus (DVN) of dogfish and in the NA of mammals) while cells in the other locations do not. Their different activities and separate functions will be determined by their different afferent inputs from the periphery or from elsewhere in the CNS, which in turn will relate to their central topography. Thus, CVPNs in the NA of mammals receive inhibitory inputs from neighbouring inspiratory neurones, causing respiratory sinus arrythmia (RSA), and the CVPNs in the DVN of the dogfish may generate cardiorespiratory synchrony (CRS).

Gaussian basis sets by generator coordinate Hartree-Fock method to ab initio calculations of electron affinities of enolates

The Generator Coordinate Hartree-Fock (GCHF) method is employed to generate uncontracted 15s and 18s11p gaussian basis sets for the H, C and O atoms, respectively. These basis sets are then contracted to 3s and 4s H atom and 6s5p, for C and O atoms by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaaii (HFR) approach for CH, C(2) and CO molecules. The results obtained with the uncontracted basis sets are compared with values obtained with the standard D95, 6-311G basis sets and with values reported in the literature. The 4s and 6s5p basis sets are enriched with polarization and diffuse functions for atoms of the parent neutral systems and of the enolates anions (cycloheptanone enolate, 2,5-dimethyleyelopentanone enolate, 4-heptanone enolate, and di-isopropyl ketone enolate) from the literature, in order to assess their performance in ab initio molecular calculations, and applied for calculations of electron affinities of the enolates. The calculations were performed at the DFT (BLYP and B3LYP) and HF levels and compared with the corresponding experimental values and with those obtained by using other 6-3 1 + +G((*)) and 6-311 + +G((*)) basis sets from literature. For the enolates studied, the differences between the electron affinities obtained with GCHF basis sets, at the B3LYP level, and the experimental values are -0.001, -0,014, -0.001, and -0.001 eV. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Thermogravimetry on calcined mass basis - hydrated cement phases and pozzolanic activity quantitative analysis

When cement hydrated compositions are analyzed by usual initial mass basis TG curves to calculate mass losses, the higher is the amount of additive added or is the combined water content, the higher is the cement 'dilution' in the initial mass of the sample. In such cases, smaller mass changes in the different mass loss steps are obtained, due to the actual smaller content of cement in the initial mass compositions. To have a same mass basis of comparison, and to avoid erroneous results of initial components content there from, thermal analysis data and curves have to be transformed on cement calcined basis, i.e. on the basis of cement oxides mass present in the calcined samples or on the sample cement initial mass basis.The paper shows and discusses the fundamentals of these bases of calculation, with examples on free and combined water analysis, on calcium sulfate hydration during false cement set and on quantitative evaluation and comparison of pozzolanic materials activity.

Experimental Basis and New Insights for Cell Therapy in Chronic Obstructive Pulmonary Disease

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Optimization of Radial Basis Function neural network employed for prediction of surface roughness in hard turning process using Taguchi's orthogonal arrays

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Morse basis expansion applied to diatomic molecules

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

Emergence of the Pointer Basis through the Dynamics of Correlations

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)