Dear all,
Enclose here is the grapgh of PMF of a small drug molecule in two different lipid systems using Gromacs steered MD and Umbrella sampling methods.
The PMF for both systems are showing a negative energy value. PMF comparison indicating a significant difference at the hydropholic region of for my drug transport.
Is it right to say that the drug transport is more spontaneous (black graph/System-I) as compared to the green graph/System-II?
I hope to receive your comments and suggestions for a fruitful interpretation.
Thanking you
Sincerley
Bikash