Theoretica chimica acta

, Volume 60, Issue 3, pp 269–281 | Cite as

A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system

  • Wolfgang Förner
  • Peter Otto
  • Julius Bernhardt
  • János J. Ladik
Original Investigations

Abstract

We have performed calculations of the glycine zwitterion surrounded by water molecules with the help of the mutually consistent field (MCF) method and perturbation theoretical expressions. Two different models for the hydration shell have been chosen, the glycine·6H2O and glycine·12H2O complexes, representing the most probable first and second solvation shell, respectively. To calculate the exchange and charge transfer energy contributions we have applied approximative expressions derived from perturbation theory for weakly overlapping subunits. For the sake of comparison we also calculated the interaction energy in the supermolecule approach for the smaller of the two solvation complexes. Furthermore, we have investigated the part of the potential energy surface which is determined by varying the lengths of the hydrogen bonds between glycine and water in the complex glycine·12H2O using the electrostatic approach. The exchange energy contribution to the interaction energy for different points on the surface was approximated with the help of an analytical expression fitted to three directly calculated points. For the charge transfer energy a polynomial expansion of second order was established on the basis of five values, computed with the aid of the perturbation theoretical expression. To get a more detailed insight in the relatively strong hydrogen bonds between the water molecules and the ionic hydrophilic parts of glycineab initio model studies on NH 4 + ·3H2O and HCOO·3H2O systems are reported.

Key words

Mutually consistent field calculations solvation energies glycine-water-system 

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Copyright information

© Springer-Verlag 1981

Authors and Affiliations

  • Wolfgang Förner
    • 1
  • Peter Otto
    • 1
  • Julius Bernhardt
    • 1
  • János J. Ladik
    • 1
  1. 1.Chair for Theoretical Chemistry at the Friedrich-Alexander-University Erlangen-NürnbergErlangenFederal Republic of Germany

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