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. Author manuscript; available in PMC: 2023 Apr 27.
Published in final edited form as: J Am Chem Soc. 2022 Apr 15;144(16):7208–7214. doi: 10.1021/jacs.1c13455

Figure 2.

Figure 2.

Two-dimensional free energy surfaces for the PCET reaction associated with radical transfer from Y730α to C439α for strings with (A) flipped Y731 and (B) stacked Y731. Both strings have Y731, Y730, C439, Q349, and water in the QM region, as well as E623 for the stacked string, and use four reaction coordinates. The y-axis is the hydrogen transfer coordinate, defined as the difference between the C439 sulfur-hydrogen and Y730 oxygen-hydrogen distances, and the x-axis is the distance between the Y730 oxygen and C439 sulfur. The MFEP is indicated by the black curve. Note that only 18 images rather than 20 images are shown in part A because the first two images were redundant. In part B, the data from the first three iterations of the string was not included to ensure adequate equilibration; this removal changed the reaction free energy and free energy barrier by less than 0.2 kcal/mol.