Jump to main content
Jump to site search

Molecular dynamics simulations of β2-microglobulin interaction with hydrophobic surfaces


Hydrophobic surfaces are known to adsorb and to unfold proteins, a process that has been studied only for few proteins. Here we address the interaction of β2-microglobulin, a paradigmatic protein for the study of amyloidogenesis, with hydrophobic surfaces. A system with 27 copies of the protein surrounded by a model cubic hydrophobic box is studied by implicit solvent molecular dynamics simulations. Most proteins adsorb on the walls of the box without major distortions of local geometry, whereas free molecules maintain proper structure and fluctuations as observed in explicit solvent molecular dynamics simulations. The major conclusions from the simulation are that: i) the adopted implicit solvent model is adequate to describe protein dynamics and thermodynamics; ii) the adsorption occurs readily and is irreversible on the simulated timescale; iii) the regions most involved in molecular encounters and stable interactions with the walls are the same important in protein-protein and protein-nanoparticle interactions; iv) unfolding following adsorption occurs at regions found to be flexible both by experiments and simulation; v) thermodynamic analysis suggests a very large contribution from van der Waals interactions, whereas unfavorable electrostatic interactions are not found to contribute much to adsorption energy. Surfaces with different degrees of hydrophobicity may occur in vivo. Our simulation shows that adsorption is a fast and irreversible process which is accompanied with partial unfolding. The results and the thermodynamic analysis presented here are consistent with and rationalize previous experimental work.

Back to tab navigation

Publication details

The article was received on 26 Jul 2017, accepted on 09 Oct 2017 and first published on 09 Oct 2017

Article type: Paper
DOI: 10.1039/C7MB00464H
Citation: Mol. BioSyst., 2017, Accepted Manuscript
  •   Request permissions

    Molecular dynamics simulations of β2-microglobulin interaction with hydrophobic surfaces

    C. J. Dongmo Foumthuim, A. Corazza, G. Esposito and F. Fogolari, Mol. BioSyst., 2017, Accepted Manuscript , DOI: 10.1039/C7MB00464H

Search articles by author