Table 1. MS-RMD Parameters for Asp and Glu Obtained by DM to CDFT Dataa.
| Asp | Glu | Asp | Glu | ||
|---|---|---|---|---|---|
| B | 0.000928477 | 3.94487 | Vii | –139.912 | –153.282 |
| b | 1.41581 | 1.41583 | ϵOE-HHLJ | 0.231526 | 0.227986 |
| b′ | 1.08883 | 1.09180 | σOE-HHLJ | 1.36801 | 1.37334 |
| A | 2.72026 | 3.85746 | ϵOw-HEPLJ | 0.717000 | 0.730093 |
| a | 1.15572 | 1.15358 | σOw-HEPLJ | 1.22018 | 1.24711 |
| g1 | –20.2207 | –25.0434 | ϵOE-HHLJ | 0.141951 | 0.112701 |
| g2 | 3.03394 | 2.99967 | σOE–OHLJ | 3.00880 | 3.00179 |
| g3 | 1.43771 | 1.40739 | ϵOEP-OwLJ | 0.150728 | 0.195512 |
| σOEP-OwLJ | 3.08218 | 3.11138 |
a
Definitions of these parameters are provided in Simulation Details. Units of energy are kcal/mol and units of distance are Å.