We present here a theoretical investigation of the electronic and energetic properties of Na(+)GC, a DNA motif bound to a sodium ion (Na(+)) at the N(7) and O(6) sites of guanine (G), and its hole-trapped derivative [Na(+)GC](+) using density functional theory calculations. Normally, Na(+)GC has positive dissociation energies along various dissociation channels. However, hole-trapping of the Na...

BACKGROUND The present study was undertaken to examine the immunological effects of pentabrominated diphenyl ether (penta-BDE) and decabrominated diphenyl ether (deca-BDE) on the immune system of the dams and the developmental immune system of the offsprings. METHODS In this study, mated female C57BL/6J mice were orally administered penta-BDE, deca-BDE or corn oil for 5 weeks, from gestationa...

Growing evidence has shown that decabromodiphenyl ether (BDE-209) can disrupt thyroid hormones and induce neurological and developmental effects, especially for the fetuses and neonates after prenatal or postnatal exposure. The present study was carried out to examine the effects of in utero and lactational exposure to BDE-209 on the absorption and tissue distribution of BDE-209 and its metabol...

Background. Animal toxicity tests and epidemiological studies suggest that exposure to PBDEs can alter attention behavior, yet few studies have examined their association with diagnosis of attention deficit hyperactivity disorder (ADHD) in adolescents. Methods. Logistic regression was used to examine the cross-sectional association between ADHD and lipid and non-lipid adjusted blood serum conce...

Decabromodiphenyl ether (BDE-209) isthe major component in the flame-retardant formulation DecaBDE which is incorporated into numerous consumer goods ranging from upholsteries to electronics. Because of the high volume of DecaBDE produced, its presence in consumer products and the environment, and the finding of BDE-209 in the blood of exposed workers, the extent of bioavailability, persistence...

Tris(vancomycin carboxamide) binds a trivalent ligand derived from D-Ala-D-Ala with very high affinity: dissociation constant (Kd) approximately 4 x 10(-17) +/- 1 x 10(-17) M. High-affinity trivalent binding and monovalent binding are fundamentally different. In trivalent (and more generally, polyvalent) binding, dissociation occurs in stages, and its rate can be accelerated by monovalent ligan...

Photo-dissociation dynamics is simulated for vibrationally pre-excited pyrrole molecules using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. It found that pre-excitation of N–H bond vibrations facilitates fast direct dissociation, which results in a significant increase the high-energy wing TKER spectra. The very good ...

The H-bond inventory approach is used commonly to interpret data involving changes in the number or types of protein hydrogen bonds. I point out here that this approach gives an incorrect answer either for the standard free energy or enthalpy of the reaction between simple amides and water. On the other hand, an electrostatic solvation approach fits almost within error the polar solvation free ...