Allosteric mechanisms triggering substrate and cofactor binding in the SULT1A1 dimer as revealed by molecular dynamics simulations

Starting structural models of human Sulfotransferase 1A1: monomers apo monomer_1a1_apo.pdb paps monomer_1a1_p.pdb paps +fulvestrant monomer_1a1_pf_run1.pdb monomer_1a1_pf_run2.pdb monomer_1a1_pf_run3.pdb dimers apo dimer_1a1_apo.pdb 1paps dimer_1a1_1p.pdb 2paps dimer_1a1_2p.pdb 2paps+1fulvestrant dimer_1a1_2p1f_run1.pdb dimer_1a1_2p1f_run2.pdb dimer_1a1_2p1f_run3.pdb 2paps+2fulvestrant dimer_1a1_2p2f_run1.pdb dimer_1a1_2p2f_run2.pdb dimer_1a1_2p2f_run3.pdb