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

Pertsin, Alexander; Grunze, Michael

doi:10.1007/s13758-012-0057-3

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

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Grunze, Michael
Cellular Biophysics, Max Planck Institute for Medical Research, Max Planck Society;

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Pertsin, A., & Grunze, M. (2012). Computer simulation of water-mediated adhesion between phospholipid bilayer and solid support functionalized with self-assembled monolayers. Biointerphases, 7(57), 1-6. doi:10.1007/s13758-012-0057-3.

Cite as: https://hdl.handle.net/21.11116/0000-0001-8C74-F

Abstract

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.