Molecular Modeling Study on the Interaction Mechanism Between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling
ACS Chemical Neuroscience（2022）
关键词
Parkinson's disease,leucine-rich repeat kinase 2 (LRRK2),inhibitor,molecular dynamics (MD) simulation,MM-GBSA,pharmacophore modeling
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