Journal Article

FZJ-2025-02991

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Innovative strategies for modeling peptide–protein interactions and rational peptide drug design

Scharbert, L.FZJ* ; Strodel, B. (Corresponding author)FZJ*

2025
Elsevier Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.sbi.2025.103083  doi:10.34734/FZJ-2025-02991

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.

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Contributing Institute(s):

1. Strukturbiochemie (IBI-7)

Research Program(s):

1. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)

Appears in the scientific report 2025

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Database coverage:
; ; ; BIOSIS Previews ; BIOSIS Reviews Reports And Meetings ; Clarivate Analytics Master Journal List ; Current Contents - Life Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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