Calculation of Solvation Gibbs Energy Based on the N-P Scheme
The solvation Gibbs energy(△Gsolv)is an important thermodynamic parameter,which is widely used in chemistry,biology,and pharmacology.There is still a lack of models that can be used to quick-ly and accurately predict the solvation free energy,though many efforts have been made for calculating the solvation Gibbs energy.This paper,for the first time,proposes an N-P scheme based on the Arrhenius equation,where the parameters N and P respectively describe the non-polar and polar effects for both the solvent and solute molecules,contributing to the solvation Gibbs energy.When the empirical parameters N and P are assigned to the solvent and solute molecules,the solvation Gibbs energy of any solvent-solute pair can be calculated by using the N-P scheme.Moreover,6238 solvation Gibbs energies were used to test the N-P scheme,and the root mean square error is only 0.698 kcal/mol,lower than the chemical accuracy of 1 kcal/mol,confirming that the N-P scheme can be used to calculate △Gsolv quickly and accurately.
N-P schemenonpolar effectpolar effectsolvation Gibbs energy
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