Optimization of Bio-Nano Interfaces for Bioenergy Harvesting and Biosensing Applications using Computational Studies
EMSL Project ID
48603
Abstract
The goal of this proposal is to determine details of the electrochemical processes at the enzyme-support interface when pyrroloquinoline quinone dependent enzymes are used as biocatalysts in bio-electrochemical systems. This will be accomplished by the application of density functional theory (DFT) and molecular dynamics (MD) simulations. The results of these calculations will provide a deeper understanding of the efficient enzyme positioning on the electrode surface in order to enhance the electrode-enzyme interactions and help experimental efforts to improve the design of bio-electrochemical systems for energy conversion and biosensing. Use of the Cascade supercomputer is critical to this effort as it will enable us to perform DFT and MD calculations on significantly larger, more realistic systems and on longer timescales, than what is currently possible with our in-house computational resources, which will greatly improve the predictive power of the proposed work.
Project Details
Project type
Exploratory Research
Start Date
2014-12-01
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Babanova S, I Matanovic, MS Chavez, and P Atanassov. 2015. "Combined Experimental and Computational Approach for Rational Design of Bio-nano Interfaces." Presented by Babanova, Sofia at 228th ECS Meeting, Phoenix, IL on October 11, 2015.
Babanova S, I Matanovic, MS Chavez, and P Atanassov. 2015. "Role of Quinones in Electron Transfer of PQQ–Glucose Dehydrogenase Anodes—Mediation or Orientation Effect." Journal of the American Chemical Society 137(24):7754–7762. doi:10.1021/jacs.5b03053
Babanova S ,Matanovic I ,Cornejo J ,Bretschger O ,Nealson K H,Atanassov P 2017. "Outer Membrane Cytochromes/Flavin Interactions in Shewanella spp.—A Molecular Perspective" Biointerphases 12():021004. 10.1116/1.4984007
Matanovic I ,Babanova S ,Chavez MS ,Atanassov P 2016. "Protein–Support Interactions for Rationally Designed Bilirubin Oxidase Based Cathode: A Computational Study" Journal of Physical Chemistry C 120(15):3634–3641. 10.1021/acs.jpcb.6b01616
Matanovic I, S Babanova, A Perry, A Serov, K Artyushkova, and P Atanassov. 2015. "Bio-inspired Design of Electrocatalysts for Oxalate Oxidation: a Combined Experimental and Computational Study of Mn–N–C Catalysts ." Physical Chemistry Chemical Physics. PCCP 17:13235-13244. doi:10.1039/C5CP00676G
Serov A, NI Andersen, A Roy, I Matanovic, K Artyushkova, and P Atanassov. 2015. "CuCo2O4 ORR/OER Bi-Functional Catalyst: Influence of Synthetic Approach on Performance." Journal of the Electrochemical Society 162(4):F449-F454. doi:10.1149/2.0921504jes