Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
Bioseparation Engineering Group, School of Engineering and Design, Technical University of Munich, 85748, Garching, Germany.
Colloids Surf B Biointerfaces. 2022 Oct;218:112759. doi: 10.1016/j.colsurfb.2022.112759. Epub 2022 Aug 13.
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.
从医疗器械、药物输送和生物电子学到生物技术和下游加工。我们展示了 EISM（有效隐式表面模型）在发现与二氧化硅表面相互作用的肽组中的应用。EISM 用于对肽进行高速计算筛选，以模拟小分子肽与二氧化硅表面的结合亲和力。模拟结果与来自微尺度热泳和红外光谱的二氧化硅纳米颗粒的肽的实验数据相补充。实验工作与计算结果非常吻合，验证了 EISM 模型在预测肽-表面相互作用方面的有效性。通过 EISM 模型筛选了 57 种具有氨基酸有利于吸附在二氧化硅表面上的肽，以获得值得作为未来实验和理论工作指导的结果。该模型可以用作表面多个挑战的广泛平台，可应用于多种表面和除二氧化硅和肽之外的生物分子。
