Bioremediation and quantum modelling techniques

Researchers are designing microorganisms to help break down pollutants and toxins like aflatoxins that contaminate food crops and pose a serious health threat to humans and livestock.

However, they need more information about which work best to make sure this process – bioremediation – is successful.

In a new study in Current Opinions in Biotechnology, researchers have shown the use of quantum modelling techniques to help develop and design more efficient enzymes. They studied laccase, the enzyme that breaks down aflatoxin by:

  • pin-pointing the atomic position of the enzyme and the toxin through small-angle neutron scattering (SANS)
  • simulating the electronic structure using computational modelling to understand the process on a quantum level – to provide a more detailed picture of the bioremediation processs.

This combination of techniques has only been used in materials modelling, but now, for the first time, can be applied to biological studies as an exciting turning point for enzyme and drug engineering.