Table 2.
Average (and standard deviation in parentheses) solvent accessible surface area (SASA, Å2) of native or modified T in each TBA position throughout 0.5 μs molecular dynamics (MD) simulations.
| Position | Unbound | Bound | ||||
|---|---|---|---|---|---|---|
| Native | Modified | Δa | Native | Modified | Δa | |
| T3 | 266.5 | 314.8 | 48.4 | 194.2 | 182.5 | −11.7 |
| (20.7) | (19.6) | (34.9) | (27.1) | |||
| T4 | 167.7 | 151.6 | −16.2 | 126.9 | 129.0 | 2.1 |
| (26.6) | (17.3) | (18.5) | (12.9) | |||
| T7 | 230.8 | 261.3 | 30.5 | 233.3 | 263.9 | 30.6 |
| (7.1) | (8.4) | (6.8) | (8.1) | |||
| T9 | 290.8 | 293.4 | 2.6 | 290.7 | 332.8 | 42.1 |
| (6.8) | (36.9) | (7.2) | (11.2) | |||
| T12 | 236.6 | 313.2 | 76.6 | 207.5 | 265.1 | 57.6 |
| (32.5) | (20.7) | (23.0) | (21.0) | |||
| T13 | 171.1 | 147.5 | −23.6 | 80.8 | 76.6 | −4.2 |
| (22.3) | (18.2) | (17.1) | (15.6) | |||
a SASA of the modified 5FurU base minus the SASA of the native T-base at the same position.