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@ARTICLE{Dittrich:907880,
      author       = {Dittrich, Jonas and Brethauer, Christin and Goncharenko,
                      Liudmyla and Bührmann, Jens and Zeisler-Diehl, Viktoria and
                      Pariyar, Shyam and Jakob, Felix and Kurkina, Tetiana and
                      Schreiber, Lukas and Schwaneberg, Ulrich and Gohlke, Holger},
      title        = {{R}ational {D}esign {Y}ields {M}olecular {I}nsights on
                      {L}eaf-{B}inding of {A}nchor {P}eptides},
      journal      = {ACS applied materials $\&$ interfaces},
      volume       = {14},
      number       = {25},
      issn         = {1944-8244},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2022-02264},
      pages        = {28412–28426},
      year         = {2022},
      abstract     = {In times of a constantly growing world population and
                      increasing demand for food, sustainable agriculture is
                      crucial. The rainfastness of plant protection agents is of
                      pivotal importance to reduce the amount of applied
                      nutrients, herbicides, and fungicides. 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 has been 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. Although 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 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 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.},
      cin          = {IBG-4 / JSC / NIC / IBI-7},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IBG-4-20200403 / I:(DE-Juel1)JSC-20090406 /
                      I:(DE-Juel1)NIC-20090406 / I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511) / 2171 - Biological
                      and environmental resources for sustainable use (POF4-217) /
                      2172 - Utilization of renewable carbon and energy sources
                      and engineering of ecosystem functions (POF4-217) /
                      Forschergruppe Gohlke $(hkf7_20200501)$ / 5241 - Molecular
                      Information Processing in Cellular Systems (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5111 / G:(DE-HGF)POF4-2171 /
                      G:(DE-HGF)POF4-2172 / $G:(DE-Juel1)hkf7_20200501$ /
                      G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35604777},
      UT           = {WOS:000820787400001},
      doi          = {10.1021/acsami.2c00648},
      url          = {https://juser.fz-juelich.de/record/907880},
}