. Author manuscript; available in PMC: 2020 Feb 11.

Published in final edited form as: J Chem Inf Model. 2019 Sep 9;59(9):4007–4017. doi: 10.1021/acs.jcim.9b00605

Table 1. Summary of the computed unbinding times for etoposide from the two topoisomerase isoforms.

The computational unbinding (dissociation) times averaged over replicas are reported in nanoseconds. The unbinding times are shown together with the standard error of mean over a sample size of 32 simulations (of several tens of ns), for both site1 and site2, in both TopoII isoforms.

	TopoIIα		TopoIIβ
	Site1	Site2	Site1	Site2
Avg. Unbinding Time [t_r ±σ_e (ns)]	75.4±7.6	98.8±8.6	34.0±2.7	64.6±7.0
Avg. Unbinding time over both sites [t_r ±σ_e (ns)]	87.1±8.1		49.3±4.8
Total Simulation time (μs)	2.6	3.3	1.25	2.1