Computer simulations of peptide folding, aggregation, and adsorption to solid substrates

肽折叠、聚集和对固体基质的吸附的计算机模拟

• 批准号: 27153304
• 负责人: Dr. Michael Bachmann
• 金额: --
• 依托单位: Department of Physics
• 依托单位国家: 德国
• 项目类别: Research Fellowships
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2007-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/27153304?language=en
• 关键词: Computer; simulations; peptide; folding; aggregation

In recent experiments it could be shown that the binding of peptides to certain solid substrates is highly specific. It strongly depends on the amino acid sequence of the peptides and the properties of the adsorbing material. The principal mechanisms of the adsorption process are still widely unknown. It is not yet clear, whether this process is accompanied by a refolding of the peptide or whether it is a simple docking process without noticeable structural changes of the peptide. It is also not known how peptide aggregation in dense solutions influences the adsorption strength. The growing interest in understanding such organic-inorganic hybrid systems is explained by possible future biotechnological applications of nanosensory and nanoelectronic devices. In this project we first plan to perform Monte Carlo computer simulations in order to reveal the single-peptide folding properties of the synthetic sequences used in the experiments. In the next step aggregation in multiple-peptide systems at first without substrate shall be investigated. For these studies the all-atom model with reduced force field, developed by the Lund group, shall be employed. Eventually, this model is extended by incorporating the interaction with solid substrates and shall be exploited for hybrid peptide-silicon systems, for which experimental data are available.

在最近的实验中，可以表明肽与某些固体基质的结合是高度特异性的。这在很大程度上取决于肽的氨基酸序列和吸附材料的性质。吸附过程的主要机制仍然是未知的。目前尚不清楚，这个过程是否伴随着肽的重折叠，或者它是否是一个简单的对接过程，而没有明显的肽结构变化。也不知道肽在浓溶液中的聚集如何影响吸附强度。理解这种有机-无机混合系统的兴趣越来越大，解释了未来可能的生物技术应用的nanosensory和nanoelectronic设备。在这个项目中，我们首先计划进行Monte Carlo计算机模拟，以揭示实验中使用的合成序列的单肽折叠特性。在下一步中，首先应研究在没有底物的情况下多肽系统中的聚集。对于这些研究，应采用由隆德小组开发的具有约化力场的全原子模型。最后，这个模型是扩展的，将与固体基质的相互作用，并应利用混合肽硅系统，实验数据是可用的。