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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Oct 16;9(12):5693–5705. doi: 10.1021/ct400603p

Table 3.

The maximum percentage of time that the protease-inhibitor hydrogen bonds existed during the MD simulations.

Protease Inhibitor
ITMN-191 MK-5172 MK-7009
G137 – N P1′ 78 77 74
S139 – N P1′ 71 67 69
G137 – N P1 <50 <50 <50
S139 – OG P1 95 95 90
R155 – O P1 89 53 93
A157 – N P3 89 87 89
A157 – O P3 76 90 88