Fig. 2: Design of E2–STV conjugate based on the MD simulations.
From: Ultrasensitive detection of endocrine disruptors via superfine plasmonic spectral combs
a Time evolution of RMSD for the backbone atoms of hERα LBD and estradiol derivatives 8, 11, 16, and 20 with different flexible carbon skeleton as shown in Table 1 (left) and the snapshot of the estradiol derivative–hERα LBD complex conformation at the end of MD simulation (right). In the right figure, E2 in magenta is used as a position reference for conformations; b total non-bond energy of estradiol derivative and hERα LBD complexes; c Hbond number of estradiol derivatives and hERα complexes.
