Monte Carlo computer simulation of the aqueous hydration
of the glycine zwitterion at 25 degree C
Abstract:
Monte Carlo computer simulation on a dilute aqueous solution of the
glycine zwitterion are reported. The results are presented in terms of the
Quasi-Component Distribution Functions (QCDF) of Ben Naim and
partitioned into atomic and functional group contributions using the
Proximity Criterion. The Proximity Criterion analysis has been extended
to orientational properties and a new normalization procedure has been
introduced for the radial distribution functions obtained by the Proximity
Criterion. The solvation environment of the glycine zwitterion is found
to contain, on the average, 14.4 water molecules out of which 3.2 belong
to the ammonium group, 6.1 to the methylene group and 5.1 to the
carboxyl group. The importance of the many-body statistical mechanical
approach to hydration is emphasized by our finding that the configuration
corresponding to the absolute minimum of the glycine zwitterion-water
potential surface was found to have negligible statistical weight in the
aqueous simulation.