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A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk

We investigated the possible adsorption of each of the main building blocks of spider silk: alanine, glycine, leucine, and proline. This knowledge could help develop new biocompatible materials and favors the creation of new biosensors. We used ab initio density functional theory methods to study th...

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Autores principales: Jiménez-González, Ali Fransuani, Ramírez-de-Arellano, Juan Manuel, Magaña Solís, Luis Fernando
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10418814/
https://www.ncbi.nlm.nih.gov/pubmed/37569460
http://dx.doi.org/10.3390/ijms241512084
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author Jiménez-González, Ali Fransuani
Ramírez-de-Arellano, Juan Manuel
Magaña Solís, Luis Fernando
author_facet Jiménez-González, Ali Fransuani
Ramírez-de-Arellano, Juan Manuel
Magaña Solís, Luis Fernando
author_sort Jiménez-González, Ali Fransuani
collection PubMed
description We investigated the possible adsorption of each of the main building blocks of spider silk: alanine, glycine, leucine, and proline. This knowledge could help develop new biocompatible materials and favors the creation of new biosensors. We used ab initio density functional theory methods to study the variations in the optical absorption, reflectivity, and band structure of a modified graphene surface interacting with these four molecules. Four modification cases were considered: graphene with vacancies at 5.55% and fluorine, nitrogen, or oxygen doping, also at 5.55%. We found that, among the cases considered, graphene with vacancies is the best candidate to develop optical biosensors to detect C=O amide and differentiate glycine and leucine from alanine and proline in the visible spectrum region. Finally, from the projected density of states, the main changes occur at deep energies. Thus, all modified graphene’s electronic energy band structure undergoes only tiny changes when interacting with amino acids.
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spelling pubmed-104188142023-08-12 A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk Jiménez-González, Ali Fransuani Ramírez-de-Arellano, Juan Manuel Magaña Solís, Luis Fernando Int J Mol Sci Article We investigated the possible adsorption of each of the main building blocks of spider silk: alanine, glycine, leucine, and proline. This knowledge could help develop new biocompatible materials and favors the creation of new biosensors. We used ab initio density functional theory methods to study the variations in the optical absorption, reflectivity, and band structure of a modified graphene surface interacting with these four molecules. Four modification cases were considered: graphene with vacancies at 5.55% and fluorine, nitrogen, or oxygen doping, also at 5.55%. We found that, among the cases considered, graphene with vacancies is the best candidate to develop optical biosensors to detect C=O amide and differentiate glycine and leucine from alanine and proline in the visible spectrum region. Finally, from the projected density of states, the main changes occur at deep energies. Thus, all modified graphene’s electronic energy band structure undergoes only tiny changes when interacting with amino acids. MDPI 2023-07-28 /pmc/articles/PMC10418814/ /pubmed/37569460 http://dx.doi.org/10.3390/ijms241512084 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Jiménez-González, Ali Fransuani
Ramírez-de-Arellano, Juan Manuel
Magaña Solís, Luis Fernando
A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk
title A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk
title_full A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk
title_fullStr A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk
title_full_unstemmed A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk
title_short A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk
title_sort density functional theory (dft) perspective on optical absorption of modified graphene interacting with the main amino acids of spider silk
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10418814/
https://www.ncbi.nlm.nih.gov/pubmed/37569460
http://dx.doi.org/10.3390/ijms241512084
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