Monte Carlo determination of the internal energies of
hydration for the Ala dipeptide in the C7,
C5, aR and
PII conformations
Abstract:
The internal energies of hydration of the Ala dipeptide in the
C7, C5,
aR and PII
conformations were computed with the Monte Carlo method. The
results indicate that both the
aR and PII
conformations are preferentially stabilized by hydration in
general accord with the results of recent experiments described
by Madison and Kopple. The major contributing factor to the
stability of internal energy if hydration fir these conformation
can be traced to the hydration of the carbonyl group.