Surrounding water

ProWaVE

Protein surrounding Water Visualization and Energetics




Overview



What is Solvation Free Energy (SFE) ?

For solvation to occur, energy is required to release individual ions and molecules from the crystal lattices in which they are present. This is necessary to break the attractions the ions have with each other and is equal to the solid’s lattice free energy (the energy released at the formation of the lattice as the ions bonded with each other).

The energy for this comes from the energy released when ions of the lattice associate with molecules of the solvent. Energy released in this form is called the free energy of solvation.

algorithm-1

Equations of Solvation Free Energy

Distribution-Function-Based Method: Kirkwood charging formula
equation-12

Integral-equation theory is available for the efficient calculation of water distribution function

Decomposition into atomic contributions
equation-2
for the pair-wise additive interaction potential
equation-3

Example of Residual Solvation Free Energy

protein

S.-H. Chong, M. Park, and S. Ham, J. Chem. Theory Comput. 2012, 8(2), 724-734