title: Computer simulation of water-mediated adhesion between phospholipid bilayer and solid support functionalized with self-assembled monolayers.
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.
authors.affiliation: Angewandte Physikalische Chemie, Universität Heidelberg, Heidelberg, Germany. ig3@ix.urz.uni-heidelberg.de
authors.forename: Alexander
authors.initials: A
authors.lastname: Pertsin
authors.forename: Michael
authors.initials: M
authors.lastname: Grunze
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D008051:Lipid Bilayers / Q000737:chemistry* / Q000378:metabolism*; D010743:Phospholipids / Q000737:chemistry* / Q000378:metabolism*; D014867:Water / Q000737:chemistry*
chemical_list: D008051:Lipid Bilayers; D010743:Phospholipids; D014867:Water