Analytical potentials from a b i n i t i o computations for the interaction between biomolecules. IV. Water with glycine and serine zwitterions

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Abstract
The glycine zwitterion, in two different conformations, and the serine zwitterion, in three different conformations, have been analyzed in their interaction with a molecule of water placed at 281 different orientations and distances. For these orientations and distances SCF–LCAO–MO computations have been performed on the glycine–water and serine–water complexes, using a Gaussian basis set. The computed interaction energies have been fitted with a sum of pair potentials. Two simple forms of the pair potentials have been considered: the first is the one used in the previous paper and is of the form ‐Aij/r6ij +Bij/r12ij +Cijqiqj/rij; the second contains a more flexible description of the electrostatic interaction, and is of the form ‐Aij/r6ij +Bij/r12ij +Cijqiqj/rij +Dijqiqj/r2ij, where A, B, C, and D are numerical constants, and qi and qj are the atomic charges of the ith atom of M and of the jth atom of H2O at infinite separation. The pair potentials are discussed by computing potential curves and contour maps of isoenergy levels.

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