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Atomistic Perspective on Biomolecular Adsorption on Functionalized Carbon Nanomaterials under Ambient Conditions
Marzieh Saeedimasine1, Erik G Brandt1, Alexander P Lyubartsev1
1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm 10691, Sweden.
The Journal of Physical Chemistry. B
|December 29, 2020
Summary
This study explores how small biomolecules interact with various carbon nanomaterials. Surface functionalization significantly alters adsorption, offering insights for designing safer, selective nanomaterials for biomedical use.
Area of Science:
- Nanomaterials Science
- Biophysics
- Computational Chemistry
Background:
- Carbon-based nanomaterials are increasingly used in technology and biomedicine.
- Concerns exist regarding their potential adverse biological effects.
- Understanding nanomaterial-biomolecule interactions is crucial for safe application.
Purpose of the Study:
- Investigate biomolecule adsorption on diverse carbon nanomaterials.
- Analyze the influence of surface chemistry and morphology on adsorption.
- Provide data for designing safe and selective nanomaterials.
Main Methods:
- Enhanced sampling molecular dynamics simulations.
- Metadynamics approach to determine adsorption free energy profiles.
- Studied amorphous carbon, graphene (pristine, few-layer, oxide, reduced), and carbon nanotubes.
- Investigated biomolecules: amino acid analogues, lipid fragments, sugar monomers.
- Examined surfaces functionalized with various chemical groups (OH-, COOH-, COO-, NH2-, NH3+).
Main Results:
- Surface functionalization dramatically impacts biomolecule adsorption.
- Nanomaterial morphology has a limited effect on adsorption properties.
- Adsorption behavior is influenced by chemical specificity and surface charge.
- Free energy profiles revealed distinct adsorption characteristics for different molecule-surface pairs.
Conclusions:
- Surface functionalization is key to controlling biomolecule adsorption on carbon nanomaterials.
- This understanding enables the design of nanosurfaces with tailored selectivity.
- Potential for developing nanomaterials that are both effective and safe for biological systems.
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