| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Bio-Nano Interfaces and Engineering Applications
|
| Presentation Title |
Enzymes Grafted on Electrodes for Biofuel Cells: Lessons from Multiscale Modeling Approaches |
| Author(s) |
Sophie Sacquin-Mora, Nicolas Bourassin, Marc Baaden |
| On-Site Speaker (Planned) |
Sophie Sacquin-Mora |
| Abstract Scope |
Redox enzymes represent promising tools for H2-based technologies such as biofuel cells However, many aspects of theses enzymes remain to be understood. In particular, designing efficient biofuel cells requires us to grasp details of the interaction between the enzymes and the electrode surfaces on the molecular level. Such information can be obtained using molecular modeling approaches on different scales, either with classical all-atom Molecular Dynamics simulations, or with coarse-grain calculations based on Elastic Network Models. Applications on [NiFe]-hydrogenases (which catalyze hydrogen oxidation) and copper-billirubin oxidase (which catalyzes oxygen reduction) show how simulations give us insight on factors determining enzymes orientation on the electrode surfaces, and how the adsorption on a solid surface can impact proteins structure, dynamics and mechanical properties, and therefore their catalytic activity. |
| Proceedings Inclusion? |
Planned: Publication Outside of TMS |