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Beilstein J. Org. Chem. 2022, 18, 1322–1331, doi:10.3762/bjoc.18.137
Graphical Abstract
Figure 1: AIE-active molecule 1. (a) Structure of 1 with color-coded subunits AIE, lysine, and GCP. (b) Coars...
Figure 2: 14-3-3ζ from (a) top and (b) side with the two monomers in red and blue. In the top view the centra...
Figure 3: Workflow of the computational approach used in this study. The protein structure and the structure ...
Figure 4: Log-scaled histogram of total energies at the final steps of all simulations. (a) Simulated anneali...
Figure 5: Sampled positions of the AIE moiety colored according to the total energy of 1 from dark red (lowes...
Figure 6: Minimum energy conformations of AIE ligand in the absence (a,b) and presence (c,d) of C-Raf peptide...