title: Solvation and hydration of proteins and nucleic acids: a theoretical view of simulation and experiment.
abstract: Many theoretical, computational, and experimental techniques recently have been successfully used for description of the solvent distribution around macromolecules. In this Account, we consider recent developments in the areas of protein and nucleic acid solvation and hydration as seen by experiment, theory, and simulations. We find that in most cases not only the general phenomena of solvation but even local hydration patterns are more accurately discussed in the context of water distributions rather than individual molecules of water. While a few localized or high-residency waters are often associated with macromolecules in solution (or crystals from aqueous liquors), these are readily and accurately included in this more general description. The goal of this Account is to review the theoretical models used for the description of the interfacial solvent structure on the border near DNA and protein molecules. In particular, we hope to highlight the progress in this field over the past five years with a focus on comparison of simulation and experimental results.
authors.affiliation: Department of Chemistry, University of Houston, Houston, Texas 77204-564, USA.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Makarov
authors.forename: B Montgomery
authors.initials: BM
authors.lastname: Pettitt
authors.forename: Michael
authors.initials: M
authors.lastname: Feig
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D015394:Molecular Structure; D009696:Nucleic Acids / Q000737:chemistry* / Q000378:metabolism; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D012995:Solubility; D014867:Water / Q000737:chemistry* / Q000378:metabolism
chemical_list: D009696:Nucleic Acids; D011506:Proteins; D014867:Water