Impact of solvation on the geometrical parameters of some amino acids

The impact of the utilized solvent is of an important concern. Eliminating the effect of solvents and other factors is a crucial point in order to get more accurate results. Therefore, density functional theory DFT calculations at B3LYP/ 6-31G(d,p) level were carried out for a number of amino acids in the gaseous state and also under the effect of various solvation processes using different solvents; DMSO, acetonitrile (AN), nitromethane (NM) and methanol (Meth). Geometrical parameters of both N and C terminals were investigated. Results demonstrate that different solvation processes affect the studied parameters that should be considered for future applications.