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

• Verfasst von: Pertsin, Alexander [VerfasserIn]
• Verfasst von: Grunze, Michael [VerfasserIn]
• Titel: Computer simulation of water-mediated adhesion between phospholipid bilayer and solid support functionalized with self-assembled monolayers
• Verf.angabe: Alexander Pertsin, Michael Grunze
• E-Jahr: 2012
• Jahr: 28 August 2012
• Umfang: 6 S.
• Fussnoten: Published online 28 August 2012 ; Gesehen am 24.07.2018
• Titel Quelle: Enthalten in: Biointerphases
• Ort Quelle: Melville, NY : AIP, 2006
• Jahr Quelle: 2012
• Band/Heft Quelle: 7(2012,1/4) Artikle-Nummer 57, 6 Seiten
• ISSN Quelle: 1559-4106
• DOI: doi:10.1007/s13758-012-0057-3
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1577900901

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/m2 (-1.4 ± 0.2 kcal/mol) on a hydrophilic carboxyl-terminated SAM and −1 ± 1 mJ/m2 (-0.06 ± 0.06 kcal/mol) on a hydrophobic methyl-terminated SAM.