Structural and energetic properties of α-amino acids: a first principles density functional study

Abstract

The structures, energetics and ionisation potentials of the 20 standard α-amino acids, in both neutral and positively charged states, are investigated using density functional theory by using the Becke–Lee–Yang–Parr (BLYP) generalised gradient corrections to the local density approximation exchange and correlation energy, norm-conserving pseudopotentials, and a plane-wave expansion of Kohn–Sham orbitals. There is a good agreement between our theory and the available experiments, increasing the confidence in density functional theoretical descriptions of this important class of bio-molecules.