. 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

Table 2.

Summary of free energy calculations and MFPT

	Wild-type TTP	α-thio(S_p) TTP
Free energy barrier from umbrella sampling	14 ± 0.2 kcal/mol	13.8 ± 0.3 kcal/mol
Free energy barrier from Milestoning	16 ± 0.24 kcal/mol	14.8 ± 0.64 kcal/mol
MFPTfrom Milestoning	50 – 110 ms	9 – 65 ms