We have studied the hydration and diffusion of the hydroxyl radical OH0 in water using classical molecular dynamics. We report the atomic radial distribution functions, hydrogen-bond distributions, angular distribution functions, and lifetimes of the hydration structures. The most frequent hydration structure in the OH0 has one water molecule bound to the OH0 oxygen (57% of the time), and one w...

The structure of confined water is governed by a delicate interplay between water-substrate and water-water interactions. Motivated by recent experimental studies on water in graphene nanocapillaries, two-dimensional water layers have been addressed by first-principles electronic structure calculations. In order to identify the structure-determining factors, first calculations for free-standing...

The x-ray crystal structure of the serine protease subtilisin Carlsberg in anhydrous dioxane has been determined to 2.6-A resolution. The enzyme structure is found to be nearly indistinguishable from the structures previously determined in water and acetonitrile. Small changes in the side-chain conformations between the dioxane and water structures are of the same magnitude as those observed be...