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We present a molecular dynamics simulation method for the computation of thesolubility of organic crystals in solution. The solubility is calculated basedon the equilibrium free energy difference between the solvated solute and itscrystallized state at the crystal surface kink site. In order to efficientlysample the growth and dissolution process, we have carried out well-temperedMetadynamics simulations with a collective variable that captures the slowdegrees of freedom, namely the solute diffusion to and adsorption at the kinksite together with the desolvation of the kink site. Simulations were performedat different solution concentrations using constant chemical potentialmolecular dynamics and the solubility was identified at the concentration atwhich the free energy values between the grown and dissolved kink states wereequal. The effectiveness of this method is demonstrated by its success inreproducing the experimental trends of solubility of urea and naphthalene in avariety of solvents.

Solubility prediction of organic molecules with molecular dynamics simulations