In times of a constantly growing world population and increasing demand for food, sustainable agriculture is crucial. To reduce the amount of applied nutrients, herbicides, and fungicides, the rainfastness of plant protection agents is of pivotal importance. As a result of protective agent wash-off, plant protection is lost, and soils and groundwater are severely polluted. To date, rainfastness of plant protection products is achieved by adding polymeric adjuvants to the agrochemicals. However, polymeric adjuvants will be regarded as microplastics in the future, and environmentally friendly alternatives are needed. Anchor peptides (APs) are promising biobased and biodegradable adhesion promoters. While the adhesion of anchor peptides to artificial surfaces, such as polymers, has already been investigated in theory and experimentally, exploiting the adhesion to biological surfaces remains challenging. The complex nature and composition of biological surfaces such as plant leaf and fruit surfaces complicate the generation of accurate models. Here, we present the first detailed three-layered atomistic model of the surface of apple leaves and use it to compute free energy profiles of the adhesion and desorption of APs to and from that surface. Our model is validated by a novel fluorescence-based MTP assay that mimicks these complex processes and allows quantifying them. For the AP Macaque Histatin, we demonstrate that aromatic and positively charged amino acids are essential for binding to the waxy apple leaf surface. The established protocols should generally be applicable for tailoring the binding properties of APs to biological interfaces.

中文翻译：

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合理的设计产生了关于锚肽 Macaque Histatin 叶片结合的分子见解

在世界人口不断增长和粮食需求不断增加的时代，可持续农业至关重要。为了减少施用的养分、除草剂和杀菌剂的用量，植物保护剂的耐雨性至关重要。由于保护剂被冲走，植物保护丧失，土壤和地下水受到严重污染。迄今为止，植物保护产品的耐雨性是通过在农用化学品中添加聚合物助剂来实现的。然而，未来聚合物助剂将被视为微塑料，需要环境友好的替代品。锚定肽 (APs) 是有前途的生物基和可生物降解的粘附促进剂。虽然锚定肽与人造表面（如聚合物）的粘附性已经在理论上和实验上进行了研究，利用对生物表面的粘附仍然具有挑战性。植物叶子和果实表面等生物表面的复杂性质和组成使精确模型的生成变得复杂。在这里，我们提出了苹果叶表面的第一个详细的三层原子模型，并用它来计算 AP 与该表面的粘附和解吸的自由能分布。我们的模型通过一种新的基于荧光的 MTP 测定法得到验证，该测定法模拟了这些复杂的过程并允许对其进行量化。对于 AP Macaque Histatin，我们证明芳香和带正电荷的氨基酸对于与蜡质苹果叶表面的结合是必不可少的。已建立的协议通常应适用于定制 AP 与生物界面的结合特性。