Abstract

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 function, the relative frequency of water hydrogen forming none, 1 and 2 hydrogen bonds, and the diffusion constant of water were used to analyze water behavior. The results indicated different effects of SDS on the behavior of water in the absence and presence of BCA.

Key words: Hydrogen bond, diffusion constant, radial distribution function, molecular dynamics simulation.