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Dependence of the solvation free energies on atomic charge distribution

Cieplak P.

Polish Journal of Chemistry

1998

Vol. 72, nr 7S

1464-1471

The dependency of hydration free energies on the atomic charge distribution has been studied using the free energy perturbation method and molecular dynamics simulations. Several hypothetical sets of atomic charges for methanol molecule have been constructed, yielding the same total molecular dipole moment of 2.14 D. Each of the sets has been perturbed into another one and the electrostatic contributions to the hydration free energy differences associated with such changes have been determined. The magnitude of calculated electronic contribution to the solvation free energies crucially depends on the position of the center charge and orientation of the total dipole moment within molecular van Waals envelope. It depends less on higher molecular multipole moments. This issue of cinvergence of the electrostatic contribution to the freee energies obtained from molecular dynamics simulations will be also addressed.