Table 2 Comparison of predicted, CGCompiler, and Martini 3 database partition coefficient value. Predicted data were taken from49. The errors represent the standard deviation of the free energy difference, propagated to log P.

From: Automated parametrization of small molecules within the Martini 3 coarse-grained model guided by experimental log P values

logP

Pyrrolidine

Phenol

Predicted Value

0.5

1.5

CGCompiler Value

\(0.5486 \pm 0.0015\)

\(1.4786 \pm 0.0018\)

M3 Database Value

\(0.859 \pm 0.0015\)

\(0.590 \pm 0.0017\)

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