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Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.
Comparison of molecular mechanics, semi-empirical quantum mechanical, and density functional theory methods for scoring protein-ligand interactions.
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Does Proton Conduction in the Voltage-Gated H(+) Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?
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Blind prediction of binding affinities for charged supramolecular host-guest systems: achievements and shortcomings of DFT-D3.