. Author manuscript; available in PMC: 2023 Mar 8.

Published in final edited form as: J Chem Theory Comput. 2022 Feb 11;18(3):1359–1381. doi: 10.1021/acs.jctc.1c00590

Table 1:

Summary of performance of each technique in each system (PDBid listed) simulation shown as n/m where n is the number of successfully rehydrated water sites and m is the number of target water sites. All ordered water molecules were removed prior to simulations. ”N.D.” means no data since the simulation was not conducted. ”0” indicates no water molecules were successfully inserted to the target sites.

	2QBS	2XAB	2XJG	3RLP^*	3RLQ	3RLR	5I29^*	4ZLZ^*	5I1Q^*	2ZFF^*
BLUES (restrained)	2/2	3/3	1/1	4/4	2/2	1/1	5/5	1/1	5/5	0
MD (unrestrained)	2/2	2/3	1/1	4/4	1/2	0	5/5	1/1	3/5	1/1
MD (restrained)	0	0	0	0	0	0	5/5	0	0	0
grand (unrestrained)	2/2	3/3	1/1	4/4	2/2	1/1	5/5	1/1	5/5	1/1
grand (restrained)	2/2	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	N.D.	0

based on the electron density map analysis.