Sub-pocket-wise water thermodynamics for holo simulations: dTStrans, dTSorient, Hsolv per water.
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The rigidity of sub-pocket S1 is reflected in a higher ordering of water molecules. Enthalpic interactions between solvent and solute are very similar within pockets S1, S4, S5, and S6.
创建时间：
2015-12-03
