Attempting Well-Tempered Funnel Metadynamics Simulations for the Evaluation of Binding Kinetics of Methionine Aminopeptidase-II Inhibitors
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https://zenodo.org/record/8182978
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资源简介：
Funnel-based restraint well-tempered metadynamics simulations were applied to predict residence time of two ligands bound to MetAP-II, along with ligand association and dissociation mechanism involving the identification of binding hotspot during ligands’ egressing.
创建时间：
2023-07-25
