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We address the problem of predicting the solvation free energy andequilibrium solvent density profile in fews minutes from the molecular densityfunctional theory beyond the usual hypernetted-chain approximation. Weintroduce a bridge functional of a coarse-grained, weighted solvent density. Infew minutes at most, for solutes of sizes ranging from small compounds to largeproteins, we produce (i) an estimation of the free energy of solvation within 1kcal/mol of the experimental data for the hydrophobic solutes presented here,and (ii) the solvent distribution around the solute. Contrary to previouspropositions, this bridge functional is thermodynamically consistent in that itproduces the correct liquid-vapor coexistence and the experimental surfacetension. We show this consistency to be of crucial importance for water at roomtemperature and pressure. This bridge functional is designed to be simple,local, and thus numerically efficient. Finally, we illustrate this new level ofmolecular theory of solutions with the study of the hydration shell of aprotein.

Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water