GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Kumar, Anshuman ; Arantes, Pablo R ; Saha, Aakash ; Palermo, Giulia ; Wong, Bryan M

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1277 [Periódico revisado por pares]

Switzerland: MDPI AG

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