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  • Title: Reconstructing the protein-water interface.
    Author: Makarov VA, Andrews BK, Pettitt BM.
    Journal: Biopolymers; 1998 Jun; 45(7):469-78. PubMed ID: 9577228.
    Abstract:
    Using molecular dynamics simulations of fully hydrated proteins and analysis of crystal structures contained in the Protein Data Bank, we develop a transferable set of perpendicular radial distribution functions for water molecules around globular proteins. These universal functions may be used to reconstruct the unique three-dimensional solvent density distribution around every individual protein with a modest error. We discuss potential applications of this solvent treatment in protein x-ray crystallographic refinements and in theoretical modeling. We also present a fast, grid-based algorithm for construction of the perpendicular solvent density distributions.
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