Mohammad Reza Bozorgmehr

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Quantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and quantum-chemical parameters, shielding NMR, and electronic(More)
The subject of this study is on the effect of sodium dodecyl sulfate (SDS) on water properties. We have studied the structure and dynamic behavior of water at different concentrations of sodium dodecyl sulfate in the presence of bovine carbonic anhydrase (BCA) by means of molecular dynamics simulation. The water oxygen to SDS oxygen radial distribution(More)
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