Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations - researchr publication

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Margaret A. McCarrick, Peter A. Kollman. Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations. Journal of Computer-Aided Molecular Design, 13(2):109-121, 1999. [doi]

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