A novel and broadly applicable quantum chemical method for the computation of solvation free energies is proposed for molecules across the periodic table. This method is named Quantum Cluster Growth (QCG) and is based on the semiempirical GFN2-xTB method giving access to fast geometry optimizations, MD-simulations and docking processes. It is further connected to an efficient implicit solvation model (GBSA) enabling bulk electrostatic screening in the condensed phase. Fast structure generation is provided by an intermolecular force field (IFF). The QCG procedure includes all terms in ΔGsolv except anharmonicity. The growing process is physically reasonable computing the leading-order interactions first. Within the growing process conformational as well as chemical changes due to solvation are included for small energetic barriers. The method is capable of treating any solute/solvent combination and also the usage of solvent mixtures is possible. QCG with GFN2-xTB yields realistic ΔGsolv values for all kinds of systems without specific modification of the parameter.

Quantum cluster growth: Explicit approach towards solvation free energies

2019 Fall National Meeting

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