Peptide adsorption on silica surfaces: Simulation and experimental insights

• Published in: Colloids and surfaces, B, Biointerfaces B, Biointerfaces, 2022-10, Vol.218, p.112759-112759, Article 112759
• Main Authors: Suyetin, Mikhail, Rauwolf, Stefan, Schwaminger, Sebastian Patrick, Turrina, Chiara, Wittmann, Leonie, Bag, Saientan, Berensmeier, Sonja, Wenzel, Wolfgang
• Format: Article
• Language: English
• Subjects: Adsorption; Aminoacids; Implicit solvent; Implicit surface; Rapid Simulation
• ISSN: 0927-7765; 1873-4367
• DOI: 10.1016/j.colsurfb.2022.112759

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. [Display omitted] •Implicit solvent/implicit surface model is presented.•Simulation data and experiment are in excellent agreement.•Computational screening is performed for 57 peptides.•In silico evaluation of free energy for 57 peptides is performed.