Abstract

The Role of Biomolecular Simulations can be explained by the following analogy, which is along the lines of how one of the Chemistry Nobel laureates explained it only a week:

If we take two different states of a protein, that were previously studied using two different crystallographic structures state one would represent the moment you drink your first beer on a night out, and state two would be the moment you wake up with a hangover the next morning. Simulations enable us to fill in some of the gaps in-between those two states.

In my talk I will briefly introduce some basic theory and two of the projects that I am currently working on. I will show how Molecular Dynamics (MD) simulations can help us to elucidate protein dynamics at the atomistic level, working hand in hand with experimental data, and probing states that are not accessible by experimental means. In this case I will be looking at mutation-based drug resistance in the HIV virus.