Self-entanglement of bovine serum albumin in shear flow: cumulative effects and irreversibility
Institute of Theoretical Physics, Faculty of Physics, University of Warsaw,
02-093 Warsaw, Poland
2 Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32/46, 02-668 Warsaw, Poland
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Received in final form: 29 July 2018
Published online: 28 March 2019
We perform Brownian dynamics simulations of shear-induced unfolding of bovine serum albumin. This protein was reported to unfold irreversibly in the shear flow. Using a coarse-grained model of a protein, we track the conformational changes induced by the flow and observe that after an extended exposure to shear albumin loses its ability to refold even when the flow has been turned off. Instead, it is trapped in a metastable state characterized by a large degree of self-entanglement which prevents the molecule from folding into the native conformation. This state becomes more populated with time, which can explain the cumulative effect of the shear observed in the experiments.
© The Author(s) 2019
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