A multi-grained symmetric differential equation model for learning protein-ligand binding dynamics.

ABSTRACT: Molecular dynamics (MD) simulation is a key tool in drug discovery for predicting protein-ligand binding affinities, transport properties, and pocket dynamics. While advances in numerical and machine learning (ML) methods have improved MD efficiency, accurately modeling long-timescale dynamics remains challenging. We introduce NeuralMD, an ML surrogate that accelerates and enhances MD simulations of protein-ligand binding. NeuralMD employs a physics-informed, multi-grained, group-symmetric framework comprising (1) BindingNet, which enforces symmetry via vector frames and captures multi-level protein-ligand interactions, and (2) an augmented neural differential equation solver that learns trajectories under Newtonian mechanics. Across ten single-trajectory and three multi-trajectory tasks,

SUBMITTER: Liu S 

PROVIDER: S-EPMC12848303 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature