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Glycine Active Sites Analysis from a Geometrical Perspective: A DFT Study
L C Duque-Ossa1, Mark Volin Bolok-Russek2, José Angel Reyes-Retana1
1Tecnologico de Monterrey, Department of Mechanics and Advanced Materials, Santa fe, Ciudad de Mexico 01389, Mexico.
The Journal of Physical Chemistry. B
|June 2, 2023
Summary
This study used density functional theory to investigate glycine interactions with 2D materials for biosensing. Carbon nanotubes and graphene showed enhanced stability with normal glycine, while graphene improved zwitterionic glycine interactions.
Area of Science:
- Computational Chemistry
- Materials Science
- Biophysics
Background:
- Two-dimensional (2D) materials like graphene and molybdenum disulfide offer unique electronic properties for biosensing applications.
- Understanding the interaction between biological molecules and 2D materials is crucial for developing advanced diagnostic tools.
- Glycine, an essential amino acid, serves as a model for studying molecular interactions relevant to disease progression.
Purpose of the Study:
- To computationally evaluate the interaction of glycine in its normal and zwitterionic forms with various 2D materials.
- To determine the binding energies, cohesion, band gaps, and charge transfer characteristics of these systems.
- To assess the potential of these interactions for biosensing applications in disease progression monitoring.
Main Methods:
- Density functional theory (DFT) calculations were employed to model the systems.
- The interactions of glycine (normal and zwitterionic) with zigzag single-walled carbon nanotubes, graphene, and molybdenum disulfide were simulated.
- Glycine was systematically rotated to explore interactions at different active sites on the 2D materials.
Main Results:
- Binding and cohesion energies indicated enhanced stability for normal glycine with carbon nanotubes (ZY plane) and graphene (YX plane) when a dangling bond was present, using van der Waals correction.
- Zwitterionic glycine exhibited better binding and cohesion energies on graphene (ZX plane) without a dangling bond.
- Charge transfer was more favorable between normal glycine and molybdenum disulfide (ZY plane), whereas zwitterionic glycine showed higher charge transfer with graphene (ZX plane).
- Density of states analysis revealed improved band gaps (semiconductor behavior) for carbon-based materials with normal glycine and a slight decrease for molybdenum disulfide.
Conclusions:
- The study highlights the significant influence of glycine's form (normal vs. zwitterionic) and its orientation on interactions with different 2D materials.
- DFT calculations provide valuable insights into the stability and electronic properties of glycine-2D material interfaces, relevant for biosensor design.
- These findings contribute to the understanding of molecular interactions at the nanoscale for potential applications in disease diagnostics.
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