Electronic structure in large finite aperiodic polypeptide chains

Abstract

The Fock and overlap matrices from SCF LCAO calculations for periodic polymer chains are used to estimate the interaction in a substitutionally disordered random binary polymer chain. In particular the density of electronic states for a random sequence to the peptide units glycine and serine is studied. The technique of building an aperiodic Fock matrix from periodic Fock matrices interpolates between various periodic limits and yields an estimate of the density of states for aperiodic polymer chains where direct calculations are unfeasible. This method yields a density of states for the aperiodic polypeptide chain which is generally estimated to be accurate to 0.05 eV.