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  • Title: Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites.
    Author: Masters MR, Mahmoud AH, Yang Y, Lill MA.
    Journal: J Chem Inf Model; 2018 Nov 26; 58(11):2183-2188. PubMed ID: 30289252.
    Abstract:
    Molecular dynamics (MD) simulations allow for accurate prediction of the thermodynamic profile of binding-site water molecules critical for protein-ligand association. Whereas this hydration-site profiling converges rapidly for solvent-exposed sites independent of the initial water placement, an accurate and reliable placement is required for water molecules in occluded binding sites. Here, we present an accurate and efficient hydration-site prediction method for occluded binding sites combining water placement based on 3D-RISM and MD simulations using WATsite.
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