Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

Bartłomiej Dec; Michał Sobaszek; Andrés Jaramillo-botero; William A. Goddard III; Robert Bogdanowicz

doi:10.3390/ma12182910

Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization

Abstract

With the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature of functional linkers, antibodies, and ligands become essential. In this study, we used DFT to model a bulk boron-doped diamond slab, modified by a functional linker and a surrogate proteins ligand. DTF calculations enable the prediction of electronic transport properties in an electrochemical sensor setup, composed of a boron-doped diamond electrode functionalized by 4-amino benzoic acids and a target surrogated protein-ligand for influenza. Electron conduction pathways and other signatures associated with the detection and measurement of the target analyte are revealed.

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Authors (5)

Bartłomiej Dec dr inż.
Michał Sobaszek dr hab. inż.
Andrés Jaramillo-botero dr
- California Institute of Technology Materials and Process Simulation Center
William A. Goddard III prof
- California Institute of Technology Materials and Process Simulation Center
Robert Bogdanowicz dr hab. inż.

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Articles

Type:

artykuły w czasopismach

Published in:

Materials no. 12, pages 1 - 12,
ISSN: 1996-1944

Language:

English

Publication year:

2019

Bibliographic description:

Dec B., Sobaszek M., Jaramillo-Botero A., Goddard Iii W. A., Bogdanowicz R.: Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization// Materials -Vol. 12,iss. 18 (2019), s.1-12

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