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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Peptaibols: How to kill a bacterium

Awarded Resources (in node hours)
MeluXina CPU
System Partition
7 July 2023 - 6 July 2024
Allocation Period

Peptaibols are short peptides of 8 to 20 residues that include non-proteinogenic amino acids. They are membrane-active compounds produced by fungi of the species Trichoderma with biotechnological, agricultural and clinical applications. Peptaibols can aggregate to formion channels in lipid bilayer membranes and act as antibiotics.

In this project, the research examines the bioactivity of these special compounds that is strongly correlated with their structural and dynamic properties. The switch of peptaibols between bent and linear helical conformations (; Ă’and 310-helices) might be a key property associated with ion gating and bioactivity.

The elucidation of such properties is not trivial experimentally. The description of the conformational transitions upon the passive transportation of peptides across biological membranes by computational methods consists one of the major scientific challenges, as the associated timescales are beyond the reach of classical Molecular Dynamics (MD).

Hence, the EuroHPC allocation will cover the high demand in computational resources within the enhancedsampling MD variant. The ensembles of structures will be evaluated by experimental crystallography. The results of the project will provide thebasis for the design of bioactive peptides for future clinical applications against bacterial infections, including superbugs, but also against plantpathogens to boost agricultural production.