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Despite the modern level of development of computational chemistry methodsand techno-logical progress, fast and accurate determination of solvation freeenergy remains a huge problem for physical chemists. In this paper, we describetwo computational schemes that can potentially solve this problem. We considersystems of poorly soluble drug compounds in supercritical carbon dioxide.Considering that the biggest contribution among all inter-molecularinteractions is made by van der Waals interactions, we model solute and solventparticles as coarse-grained ones interacting via the effective Lennard-Jonespotential. The first proposed approach is based on the classical densityfunctional theory and the second one relies on molecular dynamics simulation ofthe Lennard-Jones fluid. Sacrificing the precision of the molecular structuredescription while capturing the phase behavior of the fluid with sufficientaccuracy, we propose computationally advantageous paths to obtaining thesolvation free energy values with the accuracy satisfactory for engineeringapplications. The agreement reached between the results of such coarse-grainingmodels and the experimental data indicates that the use of the all-atommolecular dynamic simulations for the studied systems seems to be excessive.

Computation of drug solvation free energy in supercritical CO2: alternatives to all-atom computer simulations