Computer simulation of water-mediated adhesion between phospholipid bilayer and solid support functionalized with self-assembled monolayers

An attempt is made to estimate, via computer simulation of the force-distance relation, the free energy of adhesion between a phosphatidylethanolamine bilayer and an alkanethiolate self-assembled monolayer (SAM) in aqueous medium. The simulations are performed using the grand canonical Monte Carlo technique and atomistic force fields. The bilayer adhesion free energy is predicted to be -22 ± 3 mJ/m(2) (-1.4 ± 0.2 kcal/mol) on a hydrophilic carboxyl-terminated SAM and -1 ± 1 mJ/m(2) (-0.06 ± 0.06 kcal/mol) on a hydrophobic methyl-terminated SAM