[PART 4] Look what you made me do: conformational shifts in steroid hormone receptors induced by endocrine-disrupting chemicals.
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/11142763
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资源简介：
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)
创建时间：
2025-03-25
