Journal
JOURNAL OF CHEMICAL INFORMATION AND MODELING
Volume 58, Issue 11, Pages 2183-2188Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jcim.8b00544
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- Purdue Research Foundation
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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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