Quantum chemical simulation of hydration and association of phenylalanine in solution

Abstract

A quantum chemical simulation of the structure of a hydrated phenylalanine zwitterion, dimers and larger phenylalanine associates in an aqueous solution is performed by the hybrid B3LYP density functional method with the 6-31G++(d,p) basis set. It is shown that the association of the amino acid occurs by the formation of hydrogen bonds between phenylalanine amino carboxyl groups involving water molecules.