Table 1 The calculated logP of 2-APB derived from MD simulations by using two polarizable models.

From: Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane

Simulation time (ns)

logP

Explicit

Implicit

Exp.

300

1.851 ± 0.009

1.530 ± 0.017

2.1–2.6

350

1.906 ± 0.014

1.584 ± 0.014

400

1.946 ± 0.013

1.636 ± 0.012

700

1.891 ± 0.006

1.815 ± 0.005

740

1.911 ± 0.006

1.826 ± 0.005

780

1.929 ± 0.007

1.842 ± 0.004

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