AA1 – Mechanisms of Life



Math-Powered Drug-Design

Project Heads

Konstantin Fackeldey, Christof Schütte, Vikram Sunkara, Christoph Stein, Marcus Weber, Stefanie Winkelmann

Project Members

Luca Donati, Christopher Secker, Celvic Coomber

Project Duration

01.04.2022 − 31.03.2025

Located at

TU Berlin, ZIB


This project aims to propose a new drug design strategy for G-protein coupled receptors by distinguishing between the effects of drugs in healthy and pathological environment. It extends previous projects by (I) coupling the molecular timescales of receptor activation with the associated cellular processes and the adverse side effects induced by them, and by (II) generalizing the new strategy beyond opioid receptors and pain relief towards the treatment of e.g. blood pressure, heart failure, or respiratory failure (e.g. Covid-19).

Related Publications

[1] L. Donati and M. Weber. In: J. Chem. Phys. 157.22 (2022), p. 224103. DOI

[2] L. Donati, M. Weber, and B. G. Keller. In: J. Math. Phys. 63.12 (2022), p. 123306. DOI

[3] L. Donati, K. Fackeldey, and M. Weber. In: Swarm Intell. (2023), Under review. DOI

[4] A. Thies, V. Sunkara, S. Ray, H. Wulkow, M. Ö. Celik, F. Yergöz, C. Schütte, C. Stein, M. Weber, and S. Winkelmann In: Sci. Rep. 13.607 (2023). DOI

[5] H. H. Boltz, A. Sirbu, N. Stelzer, P. de Lanerolle, S. Winkelmann, and P. Annibale In: Cells 11.1660 (2022). DOI

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