Waters play a critical role in biology and drug design. Here, we describe WaterMap, a method based on explicit solvent molecular dynamics and inhomogeneous solvation theory, to assess the energetics of waters in protein binding sites. We highlight recent applications of WaterMap in drug discovery projects and show how a detailed understanding of water energetics can improve the efficiency of the drug discovery process.

Applicaitons of WaterMap to predict binding affinity and selectivity

248th National Meeting (2014)

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