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Issue 15, 2016
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Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations

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Abstract

The addition of three N-terminal histidines to β-lactamase inhibitor protein was shown experimentally to increase its binding potency to an Au(111) surface substantially but the binding mechanism was not resolved. Here, we propose a complete adsorption mechanism for this fusion protein by means of a multi-scale simulation approach and free energy calculations. We find that adsorption is a three-step process: (i) recognition of the surface predominantly by the histidine fusion peptide and formation of an encounter complex facilitated by a reduced dielectric screening of water in the interfacial region, (ii) adsorption of the protein on the surface and adoption of a specific binding orientation, and (iii) adaptation of the protein structure on the metal surface accompanied by induced fit. We anticipate that the mechanistic features of protein adsorption to an Au(111) surface revealed here can be extended to other inorganic surfaces and proteins and will therefore aid the design of specific protein–surface interactions.

Graphical abstract: Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations

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Publication details

The article was received on 11 Jan 2016, accepted on 18 Mar 2016 and first published on 21 Mar 2016


Article type: Paper
DOI: 10.1039/C6CP00201C
Citation: Phys. Chem. Chem. Phys., 2016,18, 10191-10200
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    Three steps to gold: mechanism of protein adsorption revealed by Brownian and molecular dynamics simulations

    M. Ozboyaci, D. B. Kokh and R. C. Wade, Phys. Chem. Chem. Phys., 2016, 18, 10191
    DOI: 10.1039/C6CP00201C

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