most citedEnergy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data

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physics.chem-ph2025★ 3 cited

Energy-Based Coarse-Graining in Molecular Dynamics: A Flow-Based Framework without Data

Maximilian Stupp, P. S. Koutsourelakis

Coarse-grained (CG) models provide an effective route to reducing the complexity of molecular simulations (MD), but conventional approaches depend heavily on long all-atom MD traje…