Molecular dynamics and ab initio FMO calculations on the effect of water molecules on the interactions between androgen receptor and its ligand and cofactor

摘要

To reveal the effect of water molecules on the specific interactions between androgen receptor (AR) and ligand as well as cofactor, we investigated dynamical properties of the complex by the classical molecular dynamics simulations in an explicit water box. Moreover, electronic properties of the complex with and without the water molecules were calculated by ab initio fragment molecular orbital method to find that some of the water molecules contribute significantly to the interactions between AR, ligand and cofactor.