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 t...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
28 August 2012
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| In: |
Biointerphases
Year: 2012, Volume: 7, Issue: 1/4 |
| ISSN: | 1559-4106 |
| DOI: | 10.1007/s13758-012-0057-3 |
| Online Access: | Verlag, kostenfrei, Volltext: http://dx.doi.org/10.1007/s13758-012-0057-3 Verlag, kostenfrei, Volltext: https://link.springer.com/article/10.1007/s13758-012-0057-3 
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| Author Notes: | Alexander Pertsin, Michael Grunze |
MARC
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| 520 | |a 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. | ||
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