We assess the performance of molecular density functional theory (MDFT) to predict hydration free energies of the small drug-like molecules benchmark, FreeSolv. The MDFT in the hypernetted chain ...

Electrostatic interactions play a significant role in regulating biological systems and have received increasing attention due to their usefulness in designing advanced stimulus-responsive materials.

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Physics articles from across Nature Portfolio. Atom; RSS Feed; Definition. Physics is the search for and application of rules that can help us understand and predict the world around us.