Home Institute: BASF SE, Germany
Main supervisor: Valerio Ferrario
Co-Supervisors: Anett Schallmey
Required academic background: Biochemistry, Biophysics, Structural Biology; Background in Computational Biology (Bioinformatics & Computational Protein Engineering/Design); Python & Linux/Bash Programming Experience

This project will lead to the development of computational approaches to understand enzyme-polymer interactions. It will include, but is not restricted to, enzymes like β-etherases, peroxygenases, dehydrogenases, amidases and their interactions with nylon (linked to WP3). The main goals are selecting suitable enzymes capable of acting on polymer materials and redesigning enzyme surfaces for better interactions. Understanding enzyme-polymer interactions will involve the use of molecular descriptors to capture the physical-chemical properties of polymers and protein surfaces and evaluate their compatibility, representing additional criteria for enzyme discovery, making the selection of suitable enzyme candidates more precise as well as eventually guiding surface redesign during enzyme engineering phases. Monte Carlo methods will rapidly prototype redesigned enzyme surfaces, leveraging data from similar protein sequences and databases to derive design principles.  

Objectives:

  • Develop new computational tools to analyze complementarity between polymer surface materials and enzyme surfaces. The latter will be applied for enzyme selection and resurfacing.
  • The validity and robustness of such selection and surface redesign tools will be experimentally validated in collaboration with consortium partners.

Expected results:

  • A new computational tool to select enzymes with a high probability of acting on a polymer surface.
  • A new computational tool to engineer enzyme surfaces.