All-Atom GPCR-Ligand Dynamics Simulation via a Residual Latent Flow Mode
GPCRLMD, a deep generative framework for efficient all-atom GPCR-ligand simulation, achieves state-of-the-art performance in GPCR-ligand dynamics simulation, faithfully reproducing ensemble observables and critical ligand-receptor interactions.
Jiying Zhang, Shu-Hao Zhang, Pierre Vandergheynst et al.
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