Supervisor:

Marcus Weber, PhD (ZIB)

Thesis Abstract:

Opioid painkillers carry severe side effects. Endomorphin-1, the body's own analgesic, is safer but degraded within minutes by the enzyme DPP-IV. This thesis combines molecular simulation with machine learning including a new method for resolving near-degenerate slow processes to uncover how DPP-IV recognises Endomorphin-1, then designs degradation-resistant analogues. Because such analogues have also been reported to inhibit amyloid-β aggregation, the same designs are screened for potential relevance to Alzheimer's disease.

Publications:

•Anushka Pahuja, Francisxavier Paularokiadoss, and Thayalaraj Christopher Jeyakumar. “Structural analysis and chemical descriptors analysis of 4-aminopyridine adsorbed on M4 (M = Co, Ni, Cu) clusters: A DFT study”. In: Vietnam Journal of Chemistry 60.3 (2022), pp. 376–388. doi: 10 . 1002 / vjch . 202100150. url: https : / / doi . org / 10 . 1002 / vjch . 202100150.

Conference Presentations:

•CCPBioSim Annual Conference, Bristol, UK, 6–8 July 2026 — Flash talk and poster: "Substrate capture without a reaction coordinate: unbiased MD and transfer-operator analysis of endomorphin-1 binding to DPP-IV."

•CECAM Workshop "Peptides: Computational Methods and Applications", University College Dublin, Ireland, 2025 Invited talk: "Analysis of the Folding Pathway of the VGVAPG Hexapeptide using MoKiTo."

•Soapbox Science Berlin 2026, Holzmarkt 25, Berlin, June 2026 — Public engagement talk: "Outsmarting the Painkiller Killers: Engineering Endomorphins That Survive."

Scientific awards:

•Charpak AME Scholar 2022-2024