Institute for Advanced Simulation (IAS)

Computational Biomedicine (IAS-5 / INM-9)

Human Brain Project

"Neuroscience is a baby science, a mere century old, and our scientific understanding of the brain is nowhere near where we'd like it to be. We know more about the moons of Jupiter than what is inside of our skulls"
― Matt Haig

Structural Systems Biology toward Molecular Tools for System Pharmacology

Our research in Structure Systems Biology focuses on the simulation of mathematical models of signal-transduction pathways of G-protein coupled receptors. We use ligand- and structure-based data and systems biology simulations to unravel the synergies between molecular-level ligand-GPCR interactions and higher-level systemic and physiologic mechanisms.

Approaches:

Characterization of signal-transducing kinetics of subcellular effects upon ligand-receptor interactions.
Prediction of individual and context specific drug response phenotypes by correlating molecular interactions with cellular functions.
Development of simulation workflows to investigate pharmacological models and to support strategies for drug discovery and biomedical projects.

Software/Tools:

SSB toolkit: open-source object-oriented python module to simulate mathematical models of the signal-transduction pathways of GPCRs.

Application Cases:

OXTR (Oxytocin Signaling Pathway) – We implemented a SSB model the signaling pathway of Oxytocin receptor (OXTR) in order to study the impact of a disease-variant of the receptor on its subcellular signaling dynamics.