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. 2022 Oct 11;9:1002535. doi: 10.3389/fmolb.2022.1002535

FIGURE 12.

FIGURE 12

Simulated structures of proteins related to kinase, covid19 and factor-IX at 250 ns are compared between machine learning force field and GAFF. The calculated RMSD for the ligands in protein-ligand complex throughout the simulation. Ligand represent in green and red color corresponds to machine learning and GAFF, respectively.