Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

Conductive hydrogels have become one of the most promising materials for skin-like
sensors because of their excellent biocompatibility and mechanical flexibility. However, the …

Some frequently encountered deficiencies in all-atom molecular simulations, such as
nonspecific protein–protein interactions being too strong, and unfolded or disordered states …

This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …

The hydrophobic effect—the tendency for oil and water to segregate—is important in diverse
phenomena, from the cleaning of laundry, to the creation of micro-emulsions to make new …

Confinement of matter on the nanometre scale can induce phase transitions not seen in bulk
systems. In the case of water, so-called drying transitions occur on this scale,,, as a result of …

When Szent-Györgyi called water the “matrix of life”, 1 he was echoing an old sentiment.
Paracelsus in the 16th century said that “water was the matrix of the world and of all its …

We develop a unified and generally applicable theory of solvation of small and large apolar
species in water. In the former, hydrogen bonding of water is hindered yet persists near the …

As access to computational resources continues to increase, free-energy calculations have
emerged as a powerful tool that can play a predictive role in a wide range of research areas …