Skip to main content
. 2021 Apr 15;6(16):10975–10983. doi: 10.1021/acsomega.1c00798

Figure 1.

Figure 1

(a) Initial structure of the complex TD with isoleucine (purple) for simulation, where the binding residues are shown in blue, (b) RMSD of the production run of MD simulation, (c) decomposition of the binding energy into the individual residues of TD by the MM-GBSA method, and (d) residues with energy contribution above 0.1 kcal/mol or below −0.1 kcal/mol.