The investigations of nucleoside molecular structures are of fundamental interest for molecular biology. Up to the present the main experimental information about their structure was obtained from the data for the crystals and solutions [1]. But the intermolecular interaction strongly influences on the conformational and tautomeric equilibrium. And their result can not be compared with quantum ...

A simplified method is shown, based on a semi-empirical procedure, to estimate the detonation velocities of CHNO explosives at various loading densities. It is assumed that the product composition consists almost of CO, CO2, H2O and N2 for oxygen-rich explosives. In addition solid carbon and H2 are also counted for an oxygen-lean explosive. The approximate detonation temperature, as a second ne...

Epidemiological studies show that particulate matter (PM) is the principal instigator of some adverse clinical symptoms involving cardiovascular diseases. PM exposure can increase experimental infarct size and potentiate myocardial ischemia and arrhythmias in experimental MI models such as ischemia-reperfusion (I/R) injury.The present study was aimed to evaluate the effects of particulate matte...

Biodiversity research shows that diverse plant communities are more stable and productive than monocultures. Similarly, populations in which genotypes with different pathogen resistance are mixed may have lower pathogen levels and thus higher productivity than genetically uniform populations. We used genetically modified (GM) wheat as a model system to test this prediction, because it allowed u...

The semiempirical Hamiltonians MNDO, AM1, PM3, RM1, PDDG/MNDO, PDDG/PM3, and SCC-DFTB, when used as part of a hybrid QM/MM scheme for the simulation of biological molecules, were compared on their abilities to reproduce experimental ensemble averages at or near room temperatures for the model system alanine dipeptide in water. Free energy surfaces in the (phi, psi) dihedral angle space, (3)J(H(...

Rare earth (RE) metal borohydrides are receiving immense consideration as possible hydrogen storage materials and solid-state Li-ion conductors. In this study, halide free Er(BH4)3 and Pr(BH4)3 have been successfully synthesized for the first time by the combination of mechanochemical milling and/or wet chemistry. Rietveld refinement of Er(BH4)3 confirmed the formation of two different Er(BH4)3...

The nucleotide sequences were determined for the 5'-oligonucleotides obtained by complete pancreatic RNase digestion (P25) and complete T1 RNase digestion (T27) of U-2 RNA. Complete digestion of oligonucleotide P25 with snake venom phosphodiesterase produced pm3 2,2,7G, pAm, pUm, and pCp in approximately equimolar ratios. Partial digestion of these oligonucleotides with snake venom phosphodiest...

In this paper xanthine (C5H4N4O2 , MW=152) drug (M1) as a parent molecule and three of its dimethyl substituted isomers , namely, 3,7-dimethylxanthine (M2) 1,3-dimethylxanthine (M3) and 1,7-dimethylxanthine (M4) of formula (C7H8N4O2, MW = 180), were investigated using electron ionization (EI) mass spectrometry (MS) at 70 eV. Semi-empirical MO-calculations , PM3 procedure, have been carried out ...