Effect of cofactor-binding on the specific interactions between androgen receptor and its ligand: Ab initio molecular simulations

To elucidate the effect of cofactor YLO on the structure and electronic properties of the androgen receptor (AR) and its ligand (TES) complex, we investigate the change in structure for the AR+TES and the AR+TES+YLO complexes by molecular dynamics simulations in explicit waters. We moreover perform ab initio fragment molecular orbital calculations for the complexes, in order to reveal the change in the specific interactions between AR and TES induced by YLO.