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SHR Neuro Krebs Kardio Lipid Stoffw Microb

Suyetin, M; Rauwolf, S; Schwaminger, SP; Turrina, C; Wittmann, L; Bag, S; Berensmeier, S; Wenzel, W.
Peptide adsorption on silica surfaces: Simulation and experimental insights.
Colloids Surf B Biointerfaces. 2022; 218: 112759 Doi: 10.1016/j.colsurfb.2022.112759
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Führende Autor*innen der Med Uni Graz
Schwaminger Sebastian
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Abstract:
The understanding of interactions between proteins with silica surface is crucial for a wide range of different applications: from medical devices, drug delivery and bioelectronics to biotechnology and downstream processing. We show the application of EISM (Effective Implicit Surface Model) for discovering the set of peptide interactions with silica surface. The EISM is employed for a high-speed computational screening of peptides to model the binding affinity of small peptides to silica surfaces. The simulations are complemented with experimental data of peptides with silica nanoparticles from microscale thermophoresis and from infrared spectroscopy. The experimental work shows excellent agreement with computational results and verifies the EISM model for the prediction of peptide-surface interactions. 57 peptides, with amino acids favorable for adsorption on Silica surface, are screened by EISM model for obtaining results, which are worth to be considered as a guidance for future experimental and theoretical works. This model can be used as a broad platform for multiple challenges at surfaces which can be applied for multiple surfaces and biomolecules beyond silica and peptides.
Find related publications in this database (using NLM MeSH Indexing)
Adsorption - administration & dosage
Amino Acids - administration & dosage
Computer Simulation - administration & dosage
Peptides - chemistry
Silicon Dioxide - chemistry
Surface Properties - administration & dosage

Find related publications in this database (Keywords)
Rapid Simulation
Aminoacids
Adsorption
Implicit solvent
Implicit surface
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