MOLECULAR CONNECTIVITY - TREATMENT OF THE ELECTRONIC-STRUCTURE OF AMINO-ACIDS

A molecular connectivity model of atomic charges on the second-row atoms in alpha-amino acids is discussed. A correlation was found between the valence delta (delta(v)) index from molecular connectivity theory and the charges on atoms that belong to the same class, whereas different classes of carbon atoms had the same slopes on the Q versus sigma(v) matrix, where Q is the calculated charge distribution. A similar correlation was found for nucleotide bases.