Fig. 5: Accuracy of different QR schemes. | Nature Communications

Fig. 5: Accuracy of different QR schemes.

From: Accelerating reliable multiscale quantum refinement of protein–drug systems enabled by machine learning

Fig. 5

Correlation (R2) of the refined bond distances, angles, rotatable dihedrals, real-space Z-difference (RSZD) scores, and strain energy for the drugs/inhibitors containing (a) neutral and (b) charged group(s) by the M8, M10 and M6R schemes (ONIOM3(ANI-2x:SE:MM), ONIOM3(AIQM1:SE:MM) and ONIOM2(SE:MM), respectively) compared to those obtained by the M7 scheme (ONIOM3(DFT:SE:MM)). Numbers of data were given in each plot. Source data are provided as a Source Data file.

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