. Author manuscript; available in PMC: 2020 Nov 5.

Published in final edited form as: J Proteome Res. 2020 Sep 27;19(11):4670–4677. doi: 10.1021/acs.jproteome.0c00397

Table 2:

Number of water molecules, ions, total number of atoms, and residence time of toremifene in the binding region as determined by molecular docking.

Protein	TIP3P Water	Na⁺/Cl⁻	System Size	Residence Time (ns)
PL-PRO	8912	26/26	29387	34.4
NSP4	12155	34/34	38019	123.6
3CL-PRO	26898	79/76	85553	284.2
RNA-P	75727	222/215	242404	60.4
NSP14	94844	270/272	293433	500
NSP15	25929	84/73	83481	35.3
NSP16	13133	37/41	44220	11.5
Spike	277372	794/785	885596	500

Note: A time of 500 nanoseconds indicates the drug did not leave the binding pocket. Please see the supplementary materials for details on proteins with residence time less than 500 nanoseconds.