Structural relaxation and binding energy calculations of FK506 binding protein complexes using the large-scale DFT code CONQUEST

We have performed structural relaxation and calculated binding energy of protein-ligand complex systems, FK506 binding protein (FKBP) and some ligand molecules, using a large-scale density functional theory (DFT) code CONQUEST. Detailed comparison of the calculated binding energies of FKBP with various ligand molecules is reported including the effects of the full geometry relaxation.