Molecular Dynamics simulations of efflux-pump and regulator to identify role of mutations in AMR

Efflux pumps play a crucial role in imparting resistance to bacteria 
against many drugs. These efflux pumps are tightly regulated via 
transcriptional regulators. Clinical strains thus acquire resistance 
via mutations in regulators that alter the DNA or ligand binding 
capacity of the regulator protein. Alternatively, mutations in the 
efflux pump alter the substrate specificity and thus the resistance. 

In this project we will use molecular dynamics simulations to 
understand the impact of experimentally observed mutations on the 
binding affinities of a regulator and efflux pump pair to predict its 
impact on resistance levels in the bacteria.