. Author manuscript; available in PMC: 2017 Sep 1.

Published in final edited form as: Biochim Biophys Acta. 2016 Jun 16;1857(9):1594–1606. doi: 10.1016/j.bbabio.2016.06.005

Table 4.

Number of water molecules observed to exchange between the water pool above the DNC and bulk water outside of the enzyme via pathways P1 and P2 for simulations A to F. Exchanging water molecules were identified by comparison of the first and last simulation frames. Water molecules in the water pool were identified through distance to the surrounding residues and visual inspection.

Simulations	A	B	C	D	E	F
	Water molecules in water pool
First frame	8	8	8	8	8	8
Last frame	14	10	12	8	10	12
	Water molecules exchanging with bulk
Enter^a – pathway P1	11	1	3	0	2	7
Enter^a – pathway P2	0	0	1	0	1	2
Exit^b – pathway P1	4	1	1	0	1	5
Exit^b – pathway P2	0	0	0	0	1	2
Total – pathway P1	15	2	4	0	3	12
Total – pathway P2	0	0	1	0	2	4

^a:

Water molecules that moved from the bulk water outside of the protein into the water pool.

^b:

Water molecules that moved from the water pool to the bulk water outside of the protein.