Molecular modeling analyses for the effect of solvents on amino acids

Abstract

© 2019 by the authors. Influence of solvation with various solvents is a vital issue for several applications of amino acids. Considering the impact of solvents and many other factors is an important point of research to get much more accurate data on their behavior. Hence, molecular modeling calculations were conducted for some amino acids in both cases; gaseous state and under the effect of several solvents; DMSO, acetonitrile, nitromethane, and methanol. DFT was utilized at B3LYP theoretical level and 6-31G(d,p) as a basis set. Geometrical parameters of both amino and carboxyl terminals were studied. Resulting data ascertain that various solvation processes impact the interested parameters that have to be considered for further applications.