Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides
Molecular dynamics simulations are increasingly being used to study and understand the interactions of atoms and molecules, such as the adhesion of peptides to polymers. While artificial surfaces can be well modeled by such computer simulations, the complex nature and composition of biological surfaces such as plant leaves 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 microtiter plate (MTP) assay that mimics these complex processes and allows for quantifying them. For the anchor peptide (AP) Macaque Histatin, we found that aromatic and positively charged amino acids on one side of the helix majorly contribute to the binding toward the surface wax of apple leaves. The established workflow opens up avenues for further experimental and computational studies revolving around foliar applications, such as optimizing APs and investigating the adsorption, incorporation, or diffusion of herbicides, fungicides, or nutrients on, into, or through the surface wax, cutin, or cellulose. Finally, the generated atomistic models and the MTP assay can be adapted to accommodate different plant types and growing conditions.
This work was realized at the Institute for Pharmaceutical and Medicinal Chemistry of the Heinrich Heine University Düsseldorf, at the Institute of Biotechnology of the RWTH Aachen University, in the DWI – Leibniz Institute for Interactive Materials, in the Department of Ecophysiology and the Institute of Crop Science and Resource Conservation (INRES) of the University of Bonn, in the John von Neumann Institute for Computing (NIC), the Jülich Supercomputing Centre (JSC), in the Institute of Biological Information Processing (IBI-7: Structural Biochemistry), and Institute of Bio- and Geosciences (IBG-4: Bioinformatics) of the Forschungszentrum Jülich GmbH.
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Dittrich J, Brethauer C, Goncharenko L, Bührmann J, Zeisler-Diehl V, Pariyar S, Jakob F, Kurkina T, Schreiber L, Schwaneberg U, Gohlke H., ACS Appl Mater Interfaces, 2022, doi.org/10.1021/acsami.2c00648