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. Author manuscript; available in PMC: 2021 May 28.
Published in final edited form as: J Phys Chem B. 2020 May 18;124(21):4270–4283. doi: 10.1021/acs.jpcb.0c02632

Figure 13.

Figure 13

A comparison of the Mulliken charges on a few atoms at the reaction center for the substrates TTP and α-thio(Sp) TTP. The most significant change is at the phosphate, PA, which is attached to the sulfur or oxygen atoms. In the thiol derivative the phosphate is less positively charged as expected from chemical intuition. Configurations were chosen from the transition state of Milestoning calculations. See text for more details. The distance r1 is between the phosphate and the oxygen of the bond to be formed, and r2 is the corresponding distance of the bond to be broken.