Bulk solvent correction

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these papers were influential for the implementation in phenix.refine

  • Jiang, J.-S. & Brunger, A. T. (1994). J. Mol. Biol. 243, 100-115. "Protein hydration observed by X-ray diffraction. Solvation properties of penicillopepsin and neuraminidase crystal structures."
  • A. Fokine & A. Urzhumtsev. Acta Cryst. (2002). D58, 1387-1392. "Flat bulk-solvent model: obtaining optimal parameters" [1]
  • P.V. Afonine, R.W. Grosse-Kunstleve & P.D. Adams. Acta Cryst. (2005). D61, 850-855. "A robust bulk-solvent correction and anisotropic scaling procedure" [2] (open access)

In addition, the following important papers should be mentioned:

  • A.T. Brunger. Nature Protocols 2, 2728-2733 (2007).
  • Fenn, Schneiders, and Brunger Acta Cryst. (2010). D66, 1024-1031 [3] This paper presents the theoretical basis for the Babinet treatment and for several recent hybrid mask reatments that get away from describing the solvent region as "flat".
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