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Taxol in bulk water and at the Octanol water interface. A. Steered molecular dynamics of drug across a CG octanol-water interface. Octanol is grey, CG water is light blue, and Taxol is purple and green (benzene groups). B. Taxol aggregates in CG water in tens of nsec due to hydrophobicity. C. ΔG vs. z across the octanol-water interface. Interfacial adsorption near z = 40 Å is followed by an increase in free energy in the water phase with a net change of 1.9 kcal/mol.
