Skip to main content

DRUG LEGO : How drugs fit into proteins, using computer simulations

Vejleder: Himanshu Khandelia


Most drugs that we use, get us rid of disease by binding to one or multiple proteins floating around in our body, or to proteins of infectious organisms such as bacteria and viruses. Drugs have side effects because the same drug which is supposed to bind a protein in infectious bacteria, binds to other proteins as well, just like the same LEGO block can bind many other LEGOs. However, unlike LEGO blocks, drugs and proteins are soft and flexible like play dough, meaning that the same protein can bind very different drugs when the protein changes its own display of LEGO binding matrix. Understanding the dynamics of drug-protein binding is critical to designing new drugs to treat diseases, and to understand why drugs have side effects. In this project, students will simple computer simulations to investigate drug-protein interactions on the molecular level, and use the simulations to understand why certain drugs bind more strongly than others in terms of interactions between atoms.

You will learn (1) fundamentals of protein-ligand interactions (2) forces between proteins and ligands (3) how to use simple software to predict binding sites

The project is interdisciplinary, and involves physics, chemistry and biology, but students with interest in any of these will have fun working on it !

Institut for Fysik, Kemi og Farmaci Syddansk Universitet

  • Campusvej 55
  • Odense M - DK-5230
  • Telefon: 6550 3520

Sidst opdateret: 03.09.2021