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Comparison of Desmond FEP protocols for the transformation of R = i-Pr to Et in wild-type HIV-RT.
| Averaging time (ns) | ΔG (kcal/mol)a | Computational time (min)b | ||
|---|---|---|---|---|
| Path 1 | FEP | 5 | −1.18 | 511 |
| λ-Hopping | 5 | −0.45 | 583 | |
| FEP/REST | 1 | −0.46 | 154 | |
| FEP/REST | 5 | −0.43 | 584 | |
| Path 2 | FEP | 5 | −0.19 | 508 |
| λ-Hopping | 5 | −0.22 | 593 | |
| FEP/REST | 1 | −0.48 | 152 | |
| FEP/REST | 5 | −0.48 | 584 |
ΔG is the computed free energy change for the bound leg of the FEP calculation.
Run on three Nvidia K20 GPUs.
