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Open Access Publications from the University of California

Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities

  • Author(s): Shoichet, Brian
  • Barelier, S
  • Boyce, SE
  • Fish, I
  • Fischer, M
  • Goodin, DB
  • Shoichet, BK
  • et al.

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A key challenge in structure-based discovery is accounting for modulation of protein-ligand interactions by ordered and bulk solvent. To investigate this, we compared ligand binding to a buried cavity in Cytochrome c Peroxidase (CcP), where affinity is dom

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