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Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Gerhard König, Frank C. Pickard IV, Ye Mei, Bernard R. Brooks. Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4. Journal of Computer-Aided Molecular Design, 28(3):245-257, 2014. [doi]

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