Probing the binding site characteristics of HSA: A combined molecular dynamics and cheminformatics investigation

- One hundred nSec MD simulations have been performed of multiple models of HSA.
- We explore the fatted, de-fatted and partially fatted states.
- The effect of fatty acid binding on protein structure is assessed.
- We relate the dynamics associated with the fatty acid pockets to their ligand selectivity using multivariate statistical methods.