Table 7. Binding free energies for K+ and K+/Na+ selectivity free energies at the three sites proposed for the inward-facing EAAT3.
Ion | |||||
K+-site 1 | 4.4 | ||||
K+-site 2 | 4.3 | ||||
K+-site 3 | 4.3 | ||||
K+/Na+-site 1 | 0.2 | ||||
K+/Na+-site 2 | 0.1 | ||||
K+/Na+-site 3 | 0.2 |
The forward and the backward calculations of the interaction energy are listed in the second and third columns, respectively, and their average in the fourth column. The total binding free energy that includes the translational free energy difference (fifth column) is given in the last column. Errors are estimated from block data analysis using 100 ps windows. All energies are in kcal/mol.