ArticleInternational journal of molecular sciences2023
A Density Functional Theory (DFT) Perspective on Optical Absorption of Modified Graphene Interacting with the Main Amino Acids of Spider Silk.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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- The Cooper-Pair Distribution Function of Untwisted-Misaligned Bilayer Graphene.International journal of molecular sciences · 2024Article
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3 authors at 2 institutions in 1 country.
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Abstract
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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