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. Author manuscript; available in PMC: 2017 Mar 22.
Published in final edited form as: Mol Simul. 2016 Mar 22;42(12):1001–1013. doi: 10.1080/08927022.2016.1139108

Table 4.

Number of common crystallographic water molecules for CALB enzyme in the studied methods

Methods Number of common crystallographic water molecules for the mentioned methods
Water Acetonitrile n-butanol tert-butanol
Buried and Slow-diffusing 1 3 3 5
Water within 2.7 Å from CALB and Slow-diffusing 1 8 10 11
Buried and Water within 2.7 Å from CALB 2 2 2 2
Buried, Water within 2.7 Å from CALB and Slow-diffusing
1 2 1 1