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When designing molecules or materials (as drug carriers) in drug design, one important properties is the system solubility.

Are there any software that using ab intio/DFT methods can be used to simulate molecular solubility?

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    $\begingroup$ I don't know if that qualifies; COSMO-RS uses input from molecular calculations to calculate solubility parameters. $\endgroup$ – Martin - マーチン May 13 '20 at 17:01
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From my personal experience if you want to abstract the question to one of solvation energy you can approximate the favorability of solvation. For instance if I were to run an implicit solvent calculation on a benzene with various implicit solvents (e.g. water, other benzene, ethanol etc.) and compare to unsolvated, I could compare the solvated energy to the unsolvated energy to see if and how favorable it is to dissolve.

An explicit way of doing this would be to create for example a water box around your two of your molecule, and see if they get pushed together or pulled apart during a geometry optimization, though this would be more of a heuristic observation rather than a measurable effect.

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