Research / 2021 / Article / Fig 5

Research Article

Highly Dynamic Polynuclear Metal Cluster Revealed in a Single Metallothionein Molecule

Figure 5

Plasticity of the polynuclear metal cluster in folded αMT. (a) Time evolution of four M-S distances resulting in spontaneous cluster reconfiguration along a molecular dynamic simulation (without any mechanical or external forces applied), with initial and final cluster geometries shown in (d). The color code shown in the legend corresponds to Figure 4 and SI Video. (b, c) Quantum mechanical (QM) energy and M-S distances for two additional reactions starting from the cluster geometry shown in the middle of (e) and leading to the formation of the Zn7-S64 bond (corresponding to black curves in (b) and (c)) or the Zn6-S49 bond (orange curves) as shown in the left and right geometries of (e), respectively. Raw data for this figure is provided as a source data file.