The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...

We have computed a set of multiphase chemical evolution models in which the radial mass distribution of each theoretical galaxy is calculated using the universal rotation curve from Persic, Salucci & Steel (1996). We obtain the chemical evolution for galaxies of different masses and morphological types by changing the efficiencies to form molecular clouds and stars according with these types. W...

In this study, the substituent effect on the electronic, spectroscopic properties and thermodynamic parameters of neutral and oxidized states of ferrocylidene acetophenone complexes was investigated by adopting the hybrid meta exchange-correlation functional of M06-2X. The frontier orbitals and the highest occupied molecular orbitals–lowest unoccupied molecular orbitals gaps of the substituted ...

The total molecular mass of individual postsynaptic densities (PSDs) isolated from rat forebrain was measured by scanning transmission EM. PSDs had a mean diameter of 360 nm and molecular mass of 1.10 +/- 0.36 GDa. Because the mass represents the sum of the molecular masses of all of the molecules comprising a PSD, it becomes possible to derive the number of copies of each protein, once its rel...

The quantitative structure–property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. Sub-structural molecular fragments (SMF) calculated from structure alone were used to represent molecular structures. A subset of the calculated fragments selected using stepwise regression (fo...

Predicting crystallographic B-factors of a protein from a conventional molecular dynamics simulation is challenging, in part because the B-factors calculated through sampling the atomic positional fluctuations in a picosecond molecular dynamics simulation are unreliable, and the sampling of a longer simulation yields overly large root mean square deviations between calculated and experimental B...

the present study was aimed to isolate and characterize the lipolytic enzyme producing bacteria from soil samples of regions around zayande-rood river of isfahan, iran. soil samples were collected from 15 cm depth of soil surface. based on morphology, distinct colonies were isolated and purified through streak culture on to standard agar plates. isolated colonies were examined for lipase activi...