Table 2. Radius of Gyration Rg and the End-to-End Distance dee for Various Peptidesa.
Rg (nm) |
dee (nm) |
|||||
---|---|---|---|---|---|---|
peptide | original CG | new CG | AT | original CG | new CG | AT |
(GA)4 | 0.48 ± 0.08 | 0.47 ± 0.07 | 0.52 ± 0.09 | 1.16 ± 0.40 | 1.07 ± 0.39 | 0.90 ± 0.36 |
(GV)4 | 0.58 ± 0.07 | 0.58 ± 0.07 | 0.55 ± 0.08 | 1.17 ± 0.38 | 1.15 ± 0.45 | 1.11 ± 0.40 |
SNNFGAIL | 0.61 ± 0.05 | 0.60 ± 0.06 | 0.58 ± 0.07 | 1.29 ± 0.39 | 1.12 ± 0.36 | 1.03 ± 0.37 |
GVGVAGVG | 0.56 ± 0.06 | 0.55 ± 0.06 | 0.56 ± 0.09 | 1.30 ± 0.37 | 1.23 ± 0.36 | 1.03 ± 0.41 |
GVGVGGVG | 0.56 ± 0.06 | 0.54 ± 0.07 | 0.55 ± 0.09 | 1.33 ± 0.37 | 1.16 ± 0.37 | 0.97 ± 0.40 |
GVGVAGGV | 0.58 ± 0.07 | 0.57 ± 0.07 | 0.57 ± 0.10 | 1.29 ± 0.38 | 1.24 ± 0.37 | 1.06 ± 0.41 |
GVGGVGGV | 0.58 ± 0.07 | 0.55 ± 0.07 | 0.57 ± 0.10 | 1.38 ± 0.38 | 1.14 ± 0.38 | 1.04 ± 0.40 |
GVGVPGVG | 0.55 ± 0.06 | 0.49 ± 0.05 | 0.59 ± 0.09 | 1.28 ± 0.39 | 1.34 ± 0.37 | 1.13 ± 0.42 |
GVPGVPGV | 0.56 ± 0.07 | 0.56 ± 0.07 | 0.61 ± 0.09 | 1.21 ± 0.39 | 1.19 ± 0.38 | 1.17 ± 0.43 |
GVAPGVGV | 0.57 ± 0.07 | 0.54 ± 0.07 | 0.57 ± 0.10 | 1.26 ± 0.39 | 1.08 ± 0.38 | 1.09 ± 0.40 |
GVGGVPGV | 0.57 ± 0.07 | 0.56 ± 0.06 | 0.60 ± 0.10 | 1.25 ± 0.39 | 1.12 ± 0.36 | 1.13 ± 0.41 |
(GV)18 | 1.18 ± 0.24 | 1.18 ± 0.23 | 0.82 ± 0.04 | 1.50 ± 0.52 | 1.46 ± 0.48 | 1.33 ± 0.47 |
(PGV)12 | 0.87 ± 0.07 | 0.87 ± 0.07 | 0.88 ± 0.05 | 1.63 ± 0.63 | 1.52 ± 0.49 | 1.31 ± 0.56 |
The results obtained from atomistic (AT) and CG trajectories using the original and the new CG models are shown. Error bars represent standard deviations associated with average properties computed over all trajectories, for both AT and CG simulations.