Abstract
A Monte Carlo (MC) simulation has been carried out on the zwitterionic form of glycine in water, using TIP4P potentials for water and analogous potentials for the solute. In the conformation considered an intramolecular H bond between one of the carboxyl oxygens and one of the ammonium hydrogens is present, that prevents an intermolecular H bond with solvent for both atoms. As in the case of the solvation of the individual ions, analysis of the water structure around the solute suggests four types of water: (a) those tightly bound to the oxygens of the carboxyl group; (b) those tightly bound to the hydrogens of the ammonium group; (c) hydrophobically bound waters near the methylene group and (d) bulk waters. An enthalpy of solvation of −70 kcal/mol is calculated, in reasonable agreement with the experimental value.
Published Version
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