. 2013 Apr 17;27(4):295–304. doi: 10.1007/s10822-013-9645-7

Table 1.

Overview of simulated systems

Code	Protonation (His-512/His-556)	Ligand	Water molecules	Sodium ions	Total number of atoms	Runs
GLC^a		d-glucose^b	1,162	–	3,503	1
PN_A	+/0	d-glucose^c	13,202	5	45,289	2
PN_B	+/0	d-glucose^b	13,212	5	45,319	2
NP_A	0/+	d-glucose^c	13,198	5	45,277	2
NP_B	0/+	d-glucose^b	13,203	5	45,292	2
PP_A	+/+	d-glucose^c	13,187	4	45,244	2
PP_B	+/+	d-glucose^b	13,210	4	45,313	4
PDH	+/+	–	13,434	4	45,968	1

^a d-glucose free in solution

^b d-glucose coordinates according to PDB code 2IGO

^c d-glucose coordinates according to PDB code 3PL8