In Silico Study of a Bacteriorhodopsin/TiO2 Hybrid System at the Molecular Level
Abstract
High Resolution Image Download MS PowerPoint Slide Bacteriorhodopsin (bR) is a light-harvesting membrane protein that represents a promising sensitizer of TiO 2 for photovoltaic and photoelectrochemical devices. However, despite numerous experimental studies, the molecular-level understanding of the bR/TiO 2 hybrid system is still unsatisfactory. In this contribution, we report the construction and analysis of an atomistic model of such a system. To do so, both steered molecular dynamics-molecular dynamics and quantum mechanics/molecular mechanics computations are applied to four different bR orientations on the anatase TiO 2 surface. The resulting bR/TiO 2 models are then used to compute the light absorption maxima changes relative to those of bR. We show that all four models reproduce the experimentally observed blue-shift value induced by bR binding on TiO 2 and could be used to study the binding and binding-induced protein modifications. We conclude that the constructed models could provide a basis for future studies aiming to simulate the complex long-range electron transfer mechanism in bR/TiO 2 -based solar energy conversion devices as well as in engineering bR to achieve enhanced efficiencies.
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Evidence Hub reads this as a simulation / modelling, done in computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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