四种半导体结合肽溶液行为的差异
Differences in Solution Behavior among Four Semiconductor-Binding Peptides
摘要：
最近的实验已经确定了肽与GaAs和Si表面的粘附亲和力。在这里，我们使用全原子蒙特卡罗（MC）模拟与隐式溶剂，以调查在水溶液中的行为的四个这样的肽，所有与12个残基。在室温下，我们发现所有四种肽在很大程度上都是非结构化的，这与实验数据一致。与此同时，我们发现其中一种肽与其他肽相比在结构上不同且更灵活。这一发现指出，这些肽之间的粘附特性差异的可能解释是结构差异。还通过分析两个肽的设计突变体，提出了对这一假设的实验检验。
英文摘要：
Recent experiments have identified peptides with adhesion affinity for GaAs and Si surfaces. Here we use all-atom Monte Carlo (MC) simulations with implicit solvent to investigate the behavior in aqueous solution of four such peptides, all with 12 residues. At room temperature, we find that all the four peptides are largely unstructured, which is consistent with experimental data. At the same time, we find that one of the peptides is structurally different and more flexible, compared to the others. This finding points at structural differences as a possible explanation for differences in adhesion properties between these peptides. By also analyzing designed mutants of two of the peptides, an experimental test of this hypothesis is proposed.
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