Abstract
| - Many theoretical, computational, and experimental techniquesrecently have been successfully used for description of the solventdistribution around macromolecules. In this Account, we considerrecent developments in the areas of protein and nucleic acidsolvation and hydration as seen by experiment, theory, andsimulations. We find that in most cases not only the generalphenomena of solvation but even local hydration patterns are moreaccurately discussed in the context of water distributions ratherthan individual molecules of water. While a few localized or high-residency waters are often associated with macromolecules insolution (or crystals from aqueous liquors), these are readily andaccurately included in this more general description. The goal ofthis Account is to review the theoretical models used for thedescription of the interfacial solvent structure on the border nearDNA and protein molecules. In particular, we hope to highlightthe progress in this field over the past five years with a focus oncomparison of simulation and experimental results.
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