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Electric Field-Mediated Fibronectin-Hydroxyapatite Interaction: A Molecular Insight

Basu, S and Gorai, B and Basu, B and Maiti, PK (2021) Electric Field-Mediated Fibronectin-Hydroxyapatite Interaction: A Molecular Insight. In: Journal of Physical Chemistry B, 125 (1). pp. 3-16. (In Press)

acs-pcb-2021.pdf - Accepted Version

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Official URL: https://dx.doi.org/10.1021/acs.jpcb.0c08255


In experimental research-driven biomaterials science, the influence of different material properties (elastic stiffness, surface energy, etc.) and, to a relatively lesser extent, biophysical stimulation (electric/magnetic) on cell-material interactions has been extensively investigated. Despite the central importance of protein adsorption on cell-material interactions, the quantitative analysis to probe into the role of physicochemical factors in protein adsorption remains largely unexplored in biomaterials science. In recent studies, the critical role of electric field stimulation toward the modulation of cell functionality in implantable biomaterials has been experimentally demonstrated. Given this background, we investigated the influence of external electric field stimulation (upto 1.00 V/nm) on fibronectin (FN) adsorption on a hydroxyapatite (HA) (001) surface at 300 K using the all-atom molecular dynamics (MD) simulation method. FN adsorption was found to be governed by attractive electrostatic interactions, which changed with the electric field strength. Nonmonotonous changes in the structural integrity of FN were recorded with the change in the field strength and direction. This can be attributed to the spatial rearrangement of the positions of local charges and the global structural changes of proteins. The dipole moment vectors of FN, water, and HA quantitatively exhibited a similar pattern of orienting themselves parallel to the field direction, with field strength-dependent increase in their magnitudes. No significant change has been recorded for the radial distribution function of water surrounding FN. Field-dependent variation in the salt bridge nets and the number of hydrogen bonds between FN and HA were also examined. One of the important results in the context of cell-material interaction is that the RGD (Arg-Gly-Asp) sequence of FN was exposed to the solvent side when the field was applied along an outward direction perpendicular to the HA (001) surface. In summary, the present study provides molecular insights into the influence of electric field stimulation on phenomenological interactions involved in FN adsorption on the HA surface. © 2020 American Chemical Society. All rights reserved.

Item Type: Journal Article
Publication: Journal of Physical Chemistry B
Publisher: American Chemical Society
Additional Information: Copyright to this article belongs to American Chemical Society
Keywords: Adsorption; Cells; Cytology; Distribution functions; Hydrogen bonds; Hydroxyapatite; Molecular dynamics; Proteins, Biophysical stimulation; Cell-material interaction; Electric field strength; External electric field; Fibronectin adsorption; Molecular dynamics simulations; Physico-chemical factors; Radial distribution functions, Electric fields
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Division of Interdisciplinary Sciences > Centre for Biosystems Science and Engineering
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 05 Feb 2021 10:30
Last Modified: 05 Feb 2021 10:30
URI: http://eprints.iisc.ac.in/id/eprint/67863

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