Albumin (BSA) Adsorption over Graphene in Aqueous Environment: Influence of Orientation, Adsorption Protocol, and Solvent Treatment

Langmuir : the ACS Journal of Surfaces and Colloids
J G VilhenaRuben Perez

Abstract

We report 150 ns explicit solvent MD simulations of the adsorption on graphene of albumin (BSA) in two orientations and using two different adsorption protocols, i.e., free and forced adsorption. Our results show that free adsorption occurs with little structural rearrangements. Even taking adsorption to an extreme, by forcing it with a 5 nN downward force applied during the initial 20 ns, we show that along a particular orientation BSA is able to preserve the structural properties of the majority of its binding sites. Furthermore, in all the cases considered in this work, the ibuprofen binding site has shown a strong resilience to structural changes. Finally, we compare these results with implicit solvent simulations and find that the latter predicts an extreme protein unfolding upon adsorption. The origin of this discrepancy is attributed to a poor description of the water entropic forces at interfaces in the implicit solvent methods.

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Citations

Apr 26, 2016·ACS Nano·Zhijiang YeAshlie Martini
Jul 23, 2016·ACS Applied Materials & Interfaces·Abeer AlshammariAdelina Ilie
Jul 17, 2016·The Journal of Physical Chemistry. B·Christian Mücksch, Herbert M Urbassek
Dec 28, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Stephan Handschuh-WangHolger Schönherr
Aug 3, 2017·Materials·Leonor Pérez-FuentesDelfi Bastos-González
Jun 10, 2017·The Journal of Chemical Physics·Pamela Rubio-PeredaRubén Pérez
Jun 10, 2021·Scientific Reports·Ahmad Miri JahromiNima Rezaei
Mar 15, 2018·The Journal of Physical Chemistry. B·Karolina TokarczykPaul A Mulheran
Sep 26, 2017·The Journal of Physical Chemistry. B·J G VilhenaRubén Pérez
Mar 2, 2019·Journal of Chemical Theory and Computation·Maria OrtegaRubén Pérez

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