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Binding Mechanism of Inhibitors to CDK6 Deciphered by Multiple Independent Molecular Dynamics Simulations and Free Energy Predictions

Lifei Wang,Yan Wang,Lulu Zhang,Juan Zhao,Shiliang Wu,Zhiyong Yang

Molecules (Basel, Switzerland)（2025）

Cited 0|Views4
Key words
cyclin-dependent kinase 6,MM-GBSA,multiple independent molecular dynamics,GB models,principal component analysis
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