Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory

Sohvi Luukkonen, Luc Belloni, Daniel Borgis +1

We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-nett…