Fig. 2: The FUNNEL protocol. | Nature Communications

Fig. 2: The FUNNEL protocol.

From: Nanoscale chemical reaction exploration with a quantum magnifying glass

Fig. 2

A Reaction of 1-propanol with chain A of insulin (its backbone is represented by a gray circle). B B-splines fitted to the intrinsic reaction coordinates (IRC) of all esterification elementary steps discovered by autonomous exploration with the CHEMOTON program for the core model. Note that each of the elementary steps has a different reaction coordinate, so that no x-axis labeling can be given and the B-splines cannot be compared to one another along the x-axis. C Structures of the core model at the IRC end points and transition state for the elementary step with lowest reactant energy. D Transplantation of all stationary points of the core model into the full structural model environment and optimization of the environment with frozen core-model structures. E Alternative transplantation of only the transition state structure into the full structural model followed by a QM/MM IRC calculation. Source data of panel (B) are provided as a Source Data file.

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