Table 1 The Mulliken charge of Nδ/Nε atom of HIS13 and HIS14 residues (unit in e)
From: Insights into proton transfer dynamics in histidine tautomers of amyloid-β (1-40)
Simulation Time (ps) | HIS13 | HIS14 | ||
|---|---|---|---|---|
Nδ | Nε | Nδ | Nε | |
0 | −0.65 | −0.87 | −0.61 | −0.63 |
3.30 | −0.66 | −0.84 | −0.62 | −0.62 |
3.81 | −0.63 | −0.63 | −0.65 | −0.62 |
23.40 | −0.64 | −0.67 | −0.62 | −0.61 |
23.58 | −0.92 | −0.62 | −0.64 | −0.63 |
29.18 | −0.70 | −0.64 | −0.68 | −0.62 |
32.46 | −0.62 | −0.59 | −0.91 | −0.61 |
40.22 | −0.64 | −0.61 | −0.68 | −0.62 |
40.26 | −0.61 | −0.62 | −0.64 | −0.64 |
46.73 | −0.64 | −0.66 | −0.90 | −0.64 |
46.78 | −0.68 | −0.59 | −0.94 | −0.62 |
51.78 | −0.63 | −0.60 | −0.69 | −0.60 |
52.43 | −0.64 | −0.59 | −0.70 | −0.55 |
53.90 | −0.66 | −0.59 | −0.95 | −0.62 |
60.70 | −0.65 | −0.59 | −0.65 | −0.58 |
79.51 | −0.64 | −0.67 | −0.66 | −0.67 |
79.80 | −0.68 | −0.90 | −0.66 | −0.66 |
94.93 | −0.65 | −0.64 | −0.67 | −0.56 |
95.12 | −0.63 | −0.62 | −0.67 | −0.60 |
100.00 | −0.64 | −0.63 | −0.61 | −0.64 |
