Core-valence Correlation Effects On Ir Calculations: The Bf3 And Bcl3 Cases.

The first theoretical results of core-valence correlation effects are presented for the infrared wavenumbers and intensities of the BF3 and BCl3 molecules, using (double- and triple-zeta) Dunning core-valence basis sets at the CCSD(T) level. The results are compared with those calculated in the frozen core approximation with standard Dunning basis sets at the same correlation level and with the experimental values. The general conclusion is that the effect of core-valence correlation is, for infrared wavenumbers and intensities, smaller than the effect of adding augmented diffuse functions to the basis set, e.g., cc-pVTZ to aug-cc-pVTZ. Moreover, the trends observed in the data are mainly related to the augmented functions rather than the core-valence functions added to the basis set. The results obtained here confirm previous studies pointing out the large descrepancy between the theoretical and experimental intensities of the stretching mode for BCl3.

Changes In Liver Cell Dna Methylation Status In Diabetic Mice Affect Its Ft-ir Characteristics.

Lower levels of cytosine methylation have been found in the liver cell DNA from non-obese diabetic (NOD) mice under hyperglycemic conditions. Because the Fourier transform-infrared (FT-IR) profiles of dry DNA samples are differently affected by DNA base composition, single-stranded form and histone binding, it is expected that the methylation status in the DNA could also affect its FT-IR profile. The DNA FT-IR signatures obtained from the liver cell nuclei of hyperglycemic and normoglycemic NOD mice of the same age were compared. Dried DNA samples were examined in an IR microspectroscope equipped with an all-reflecting objective (ARO) and adequate software. Changes in DNA cytosine methylation levels induced by hyperglycemia in mouse liver cells produced changes in the respective DNA FT-IR profiles, revealing modifications to the vibrational intensities and frequencies of several chemical markers, including νas -CH3 stretching vibrations in the 5-methylcytosine methyl group. A smaller band area reflecting lower energy absorbed in the DNA was found in the hyperglycemic mice and assumed to be related to the lower levels of -CH3 groups. Other spectral differences were found at 1700-1500 cm(-1) and in the fingerprint region, and a slight change in the DNA conformation at the lower DNA methylation levels was suggested for the hyperglycemic mice. The changes that affect cytosine methylation levels certainly affect the DNA-protein interactions and, consequently, gene expression in liver cells from the hyperglycemic NOD mice.

[recommendations For Physical Exercise Practice During Pregnancy: A Critical Review].

Physical exercise is recommended for all healthy pregnant women. Regular practice of exercises during pregnancy can provide many physical and psychological benefits, with no evidence of adverse outcomes for the fetus or the newborn when exercise is performed at mild to moderate intensity. However, few pregnant women engage in this practice and many still have fears and doubts about the safety of exercise. The objective of the present study was to inform the professionals who provide care for Brazilian pregnant women about the current recommendations regarding physical exercise during pregnancy based on the best scientific evidence available. In view of the perception that few systematic models are available about this topic and after performing several studies in this specific area, we assembled practical information of interest to both the professionals and the pregnant women. We also provide recommendations about the indications, contraindications, modalities (aerobics, resistance training, stretching and pelvic floor training), frequency, intensity and duration indicated for each gestational trimester. The review addresses physical exercise recommendation both for low risk pregnant women and for special populations, such as athletes and obese, hypertensive and diabetic subjects. The advantages of an active and healthy lifestyle should be always reinforced during and after gestation since pregnancy is an appropriate period to introduce new habits because pregnant women are usually more motivated to adhere to recommendations. Thus, routine exams, frequent returns and supervision are recommended in order to provide new guidelines that will have long-term beneficial effects for both mother and child.

Atomic Charge Transfer-counter Polarization Effects Determine Infrared Ch Intensities Of Hydrocarbons: A Quantum Theory Of Atoms In Molecules Model.

Atomic charge transfer-counter polarization effects determine most of the infrared fundamental CH intensities of simple hydrocarbons, methane, ethylene, ethane, propyne, cyclopropane and allene. The quantum theory of atoms in molecules/charge-charge flux-dipole flux model predicted the values of 30 CH intensities ranging from 0 to 123 km mol(-1) with a root mean square (rms) error of only 4.2 km mol(-1) without including a specific equilibrium atomic charge term. Sums of the contributions from terms involving charge flux and/or dipole flux averaged 20.3 km mol(-1), about ten times larger than the average charge contribution of 2.0 km mol(-1). The only notable exceptions are the CH stretching and bending intensities of acetylene and two of the propyne vibrations for hydrogens bound to sp hybridized carbon atoms. Calculations were carried out at four quantum levels, MP2/6-311++G(3d,3p), MP2/cc-pVTZ, QCISD/6-311++G(3d,3p) and QCISD/cc-pVTZ. The results calculated at the QCISD level are the most accurate among the four with root mean square errors of 4.7 and 5.0 km mol(-1) for the 6-311++G(3d,3p) and cc-pVTZ basis sets. These values are close to the estimated aggregate experimental error of the hydrocarbon intensities, 4.0 km mol(-1). The atomic charge transfer-counter polarization effect is much larger than the charge effect for the results of all four quantum levels. Charge transfer-counter polarization effects are expected to also be important in vibrations of more polar molecules for which equilibrium charge contributions can be large.

O papel da propriocepção no desenvolvimento da força muscular e da flexibilidade

Universidade Estadual de Campinas . Faculdade de Educação Física

Avaliação da qualidade de vida de um grupo de tabagistas participantes de um programa interdisciplinar em Centro de Saude

Universidade Estadual de Campinas . Faculdade de Educação Física

Estudo teorico dos aspectos prosturais e da plasticidade muscular frente ao alongamento

Universidade Estadual de Campinas. Faculdade de Educação Física

Processos adaptativos do tecido muscular esqueletico e tecido conjuntivo : repercussões sobre a flexibilidade

Universidade Estadual de Campinas. Faculdade de Educação Física