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@ARTICLE{Scharbert:1043697,
      author       = {Scharbert, Lara and Strodel, Birgit},
      title        = {{I}nnovative strategies for modeling peptide–protein
                      interactions and rational peptide drug design},
      journal      = {Current opinion in structural biology},
      volume       = {93},
      issn         = {0959-440X},
      address      = {Amsterdam [u.a.]},
      publisher    = {Elsevier},
      reportid     = {FZJ-2025-02991},
      pages        = {103083 -},
      year         = {2025},
      abstract     = {This review highlights cutting-edge techniques for modeling
                      peptide–protein interactions and advancing computer-aided
                      peptide–drug design. We examine significant progress in
                      generating peptide poses through docking and artificial
                      intelligence (AI), assessing peptide flexibility via
                      enhanced molecular dynamics simulations, and analyzing
                      binding interactions through free energy calculations.
                      Additionally, we discuss how these insights can inform the
                      rational design of therapeutic peptides by utilizing free
                      energy metrics and strategic modifications to enhance their
                      binding affinity and therapeutic potential. Looking forward,
                      further integrating AI will be crucial for optimizing
                      peptide design and enhancing drug development efforts.},
      cin          = {IBI-7},
      ddc          = {570},
      cid          = {I:(DE-Juel1)IBI-7-20200312},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524)},
      pid          = {G:(DE-HGF)POF4-5241},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {40570517},
      UT           = {WOS:001523231900001},
      doi          = {10.1016/j.sbi.2025.103083},
      url          = {https://juser.fz-juelich.de/record/1043697},
}