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. Author manuscript; available in PMC: 2024 Apr 30.
Published in final edited form as: J Am Chem Soc. 2023 Nov 9;145(46):25318–25331. doi: 10.1021/jacs.3c08940

Table 1.

Length of the REVO Simulations Run for Each Liganda

Lig. ID num. walkers run index num. cycles aggregated sampling (μs)
Lig1 48 0 2986 2.97
1 2751 2.64
2 2453 2.35
3 2224 2.13
4 2450 2.35
5 2470 2.37
Lig2 48 0 3257 3.13
1 3295 3.16
2 3274 3.14
3 3294 3.16
4 3275 3.14
Lig3 48 0 4000 3.84
1 4000 3.84
2 3885 3.73
3 4000 3.84
4 4000 3.84
Lig4 48 0 4000 3.84
1 4000 3.84
2 3414 3.28
3 2799 2.69
4 3518 3.38
Lig5 48 0 3400 3.26
1 3400 3.26
2 3400 3.26
3 3400 3.26
4 3400 3.26
a

The aggregated sampling is summed across all trajectories in a given run.