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.
Name of Faculty