Tillman Heisner

The PhD position is a part of the Horizon Europe Marie Sklodowska-Curie Actions (MSCA) Doctoral Network ELEGANCE (Machine learning for integrated multi-parametric enzyme and bioprocess design). The underlying project will develop machine learning tools for predicting and engineering protein flexibility. Protein flexibility refers to the dynamic ability of protein structures to undergo conformational changes, which is fundamental to their biological function, enzymatic activity, and binding affinity. Predicting this flexibility computationally is crucial, as it enables the design of more stable and efficient enzymes for industrial and therapeutic applications without relying solely on expensive and time-consuming wet-lab experiments.

The PhD project will focus on:

• Development of advanced machine learning tools for the prediction of protein flexibility as a proxy for protein dynamics
• Acquisition of datasets by molecular dynamics (MD) simulations under different conditions (such as temperature)
• Development of advanced generative machine learning tools for the engineering of protein flexibility
• Fine-tuning of the tools and thorough validation on the case studies from project partners