| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Mulheran, Paul
University of Strathclyde
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2023Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulationscitations
- 2022Controlling urea crystallisation via heterogeneous nucleation
- 2022Polyhydroxybutyratecitations
- 2021Advancing computational analysis of porous materials – modelling three-dimensional gas adsorption in organic gelscitations
- 2018The energy landscape of negatively charged BSA adsorbed on a negatively charged silica surfacecitations
- 2009Surface and interstitial transition barriers in rutile (110) surface growthcitations
- 2008New insights on growth mechanisms of protein clusters at surfacescitations
Places of action
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article
The energy landscape of negatively charged BSA adsorbed on a negatively charged silica surface
Abstract
We study the energy landscape of the negatively charged protein BSA adsorbed on a negatively charged silica surface at pH7. We use fully atomistic molecular dynamics (MD) and steered MD (SMD) to probe the energy of adsorption, and the pathway for the surface diffusion of the protein and its associated activation energy. We find an adsorption energy ~ 1.2 eV, which implies that adsorption is irreversible even on an experimental timescales of hours. In contrast, the activation energy for surface diffusion is ~ 0.4 eV, so that it is observable on the MD simulation timescale of 100 ns. This analysis paves the way for a more detailed understanding of how a protein layer forms on biomaterial surfaces, even when the protein and surface share the same electrical polarity.