[PART 4] Look what you made me do: conformational shifts in steroid hormone receptors induced by endocrine-disrupting chemicals.

MD simulations of different conformations of ERalpha with endoxifen. Details are available in the respective publication. 1318- ERalpha 3ERT endoxifen 13A3 OPLS4 Maestro2024.11319- ERalpha 1GWR endoxifen 13A3 OPLS4 Maestro2024.1 METADYNAMICS: 1160- human GR receptor DEX PDB 1M2Z T3A3 TIP3P OPLS4 1161- human ERa betaEstradiol PDB 1GWR T3A3 TIP3P OPLS4 1177- human GR ANTAGONIST 3H52 PDB 1M2Z T3A3 TIP3P OPLS4 (Antagonist in the ago-structure) 1319- ERalpha 1GWR endoxifen 13A3 OPLS4 (Antagonist in the ago-structure)