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- W2895728359 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." @default.
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- W2895728359 date "2018-10-05" @default.
- W2895728359 modified "2023-10-16" @default.
- W2895728359 title "Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites" @default.
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- W2895728359 doi "https://doi.org/10.1021/acs.jcim.8b00544" @default.
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