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Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations

Bo Wang, Liwei Li, Thomas D. Hurley, Samy O. Meroueh. Molecular Recognition in a Diverse Set of Protein-Ligand Interactions Studied with Molecular Dynamics Simulations and End-Point Free Energy Calculations. Journal of Chemical Information and Computer Sciences, 53(10):2659-2670, 2013. [doi]

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