Solvation free energy (ΔGsolv) calculation
Solvation describes the interaction of solvent with molecules or ions in a solute, which leads to stabilization of the solute species in the solution.
Solvation free energy (ΔGsolv) is the overall Gibbs free energy of the solution process.
The solvation process will be thermodynamically favored only if ΔGsolv is decreased.
ΔGsolv is a quantitative measure of the strength of the solubility of a compound in solution.
It can be measured experimentally, however, due to the practical reasons, experimental measurements of ΔGsolv are not always possible.
Therefore, theoretical calculations with quantum mechanics (QM) methods provide a feasible option to evaluate it.
This module aims to design a user-friendly interface for researchers to perform the calculation with QM methods.
Theoretical model
Continuum solvation model vs Explicit solvation model
