Interfacial Modeling of Fibrinogen Adsorption onto LiNbO3 Single Crystal–Single Domain Surfaces

Abstract

For the development of next-generation protein-based biosensor surfaces, it is important to understand how functional proteins, such as fibrinogen (FBG), interact with polar substrate surfaces in order to prepare highly sensitive points of medical care diagnostics. FBG, which is a fibrous protein with an extracellular matrix, has both positively and negatively charged regions on its 3-dimensional surface, which makes interpreting how it effectively binds to polarized surfaces challenging. In this study, single-crystal LiNbO3 (LNO) substrates that have surface charges were used to investigate the adsorption of FBG protruding polar fragments on the positively and negatively charged LNO surfaces. We performed a combination of experiments and multi-scale molecular modeling to understand the binding of FBG in vacuum and water-solvated surfaces of LNO. XPS measurements showed that the FBG adsorption on LNO increased with increment in solution concentration on surfaces independent of charges. Multi-scale molecular modeling employing Quantum Mechanics, Monte Carlo, and Molecular Mechanics addressed the phenomenon of FBG fragment bonding on LNO surfaces. The binding simulation validated the experimental observation using zeta potential measurements which showed presence of solvated medium influenced the adsorption phenomenon due to the negative surface potential.

Exploring the effect of partial B-site Al3+–Mg2+ dual substitution on optoelectronic, surface, and photocatalytic properties of BaTaO2N

“…32 Another study has shown that the nickel modification can improve the adsorption of water molecules on anatase-TiO 2 , rutile-TiO 2 , and ZnO photoanodes, enhancing their photoelectrochemical performance. 61 Particularly, Adsorption Locator for modelling has been broadly used for evaluating the adsorption interaction or non-bonded energies of organic and water molecules for various applications, including biomolecule/surface interactions, 62 adsorption of SiF 4 and HF gaseous molecules at the molecular level, 63 next-generation protein-based biosensor surfaces, 64 catalyst/adsorbents for oil recovery and viscosity reduction process, 65 drug delivery tool in biological systems, 66 etc. Here, the influence of the Al 3+ –Mg 2+ dual substitution on the adsorption of water molecules on the BaTaO 2 N(110) surfaces was also explored by combined Molecular Dynamics and Monte-Carlo computer simulation.…”