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The selective interaction between silica nanoparticles and enzymes from molecular dynamics simulations
- Source :
- PLoS ONE, PLoS ONE, Vol 9, Iss 9, p e107696 (2014)
- Publication Year :
- 2014
-
Abstract
- Nanoscale particles have become promising materials in many fields, such as cancer therapeutics, diagnosis, imaging, drug delivery, catalysis, as well as biosensors. In order to stimulate and facilitate these applications, there is an urgent need for the understanding of the interaction mode between the nano-particles and proteins. In this study, we investigate the orientation and adsorption between several enzymes (cytochrome c, RNase A, lysozyme) and 4 nm/11 nm silica nanoparticles (SNPs) by using molecular dynamics (MD) simulation. Our results show that three enzymes are adsorbed onto the surfaces of both 4 nm and 11 nm SNPs during our MD simulations and the small SNPs induce greater structural stabilization. The active site of cytochrome c is far away from the surface of 4 nm SNPs, while it is adsorbed onto the surface of 11 nm SNPs. We also explore the influences of different groups (-OH, -COOH, -NH2 and CH3) coated onto silica nanoparticles, which show significantly different impacts. Our molecular dynamics results indicate the selective interaction between silicon nanoparticles and enzymes, which is consistent with experimental results. Our study provides useful guides for designing/modifying nanomaterials to interact with proteins for their bio-applications.
- Subjects :
- Biophysical Simulations
Computer and Information Sciences
Silicon dioxide
Biophysics
lcsh:Medicine
Nanoparticle
Molecular Dynamics Simulation
Biochemistry
Nanomaterials
Molecular dynamics
chemistry.chemical_compound
Adsorption
Biomacromolecule-Ligand Interactions
lcsh:Science
Molecular Biology
Genetics
Multidisciplinary
biology
lcsh:R
Active site
Cytochromes c
Biology and Life Sciences
Computational Biology
Ribonuclease, Pancreatic
Silicon Dioxide
Enzyme structure
chemistry
biology.protein
Nanoparticles
Molecular Complexes
lcsh:Q
Muramidase
Biosensor
Research Article
Computer Modeling
Subjects
Details
- ISSN :
- 19326203
- Volume :
- 9
- Issue :
- 9
- Database :
- OpenAIRE
- Journal :
- PloS one
- Accession number :
- edsair.doi.dedup.....c69d682923b7a5dbf2decf103600f763