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Methodologies for the Examination of Water in GPCRs

  • Andrea Bortolato
  • Benjamin G. TehanEmail author
  • Robert T. Smith
  • Jonathan S. Mason
Protocol
Part of the Methods in Molecular Biology book series (MIMB, volume 1705)

Abstract

The following chapter examines some of the current “state-of-the-art” tools for predicting, scoring, and examining explicit water molecules in proteins and protein/ligand complexes, highlighting some of the ways information can be readily examined in a manner that is useful in a drug discovery process.

Key words

Water WaterFLAP Molecular dynamics WaterMap Water energetics Water perturbation 

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Copyright information

© Springer Science+Business Media LLC 2018

Authors and Affiliations

  • Andrea Bortolato
    • 1
  • Benjamin G. Tehan
    • 1
    Email author
  • Robert T. Smith
    • 1
  • Jonathan S. Mason
    • 1
  1. 1.Heptares Therapeutics Ltd.Welwyn Garden CityUK

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