Browsing by Author "Herrera Vergara, Christian Alfonso"
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Thesis Computational electrostatics of adsorbed glucose and bilirubin oxidases on electrodes: modeling and characterization of their preferential orientation(Universidad Técnica Federico Santa María, 2026-07) Herrera Vergara, Christian Alfonso; Raos, Guido; Departamento de Ingeniería Mecánica; Cooper Villagrán, ChristopherOxidoreductase enzymes play a central role in the development of bioelectrochemical devices, whose efficiency depends on how these macromolecules orient when adsorbed onto an electrode. This work models and characterizes the preferential orientation of glucose oxidase (GOx) and bilirubin oxidase (BOx) adsorbed on a flat electrode, evaluating their interaction energy against variations in pH (5, 7, and 9) and applied potential (±25.7 mV and 0 mV), by solving the linearized Poisson-Boltzmann equation through the boundary element method (BEM) with the software PyGBe. To automate the systematic sampling of orientations and the sequential execution of the simulations required for each condition, an automation code was developed, extending previous work from this same research line. For each condition studied, the Boltzmann-optimal orientation was identified, and the orientational sensitivity to both variables was quantified. Orientation consistently dominates over pH and, in most cases, over the applied potential; however, when comparing pH and potential directly, it is the potential that dominates in most conditions, a result opposite to that previously reported by similar studies, partly explained by methodological differences identified in those works. The macroscopic current does not necessarily follow the electrostatic preference of each enzyme. Although both favor the positive potential electrostatically, BOx reaches its maximum current under negative potential, consistent with the redox role of each enzyme in an enzymatic fuel cell. The local charge distribution near the electrode reinforces(...).
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