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Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's)

Francesca Moraca, Ana Negri, Cesar de Oliveira, Robert Abel. Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's). Journal of Chemical Information and Computer Sciences, 59(6):2729-2740, 2019. [doi]

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