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. 2017 Feb 16;12(2):e0172072. doi: 10.1371/journal.pone.0172072

Table 2. Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.

fraction of near native solutions in reference replica
Start struct. (RMSDlig >25 Å 0–10 ns RMSDlig<2 Å (<4 Å) 10–20 ns RMSDlig<2 Å (<4 Å)
RP-REMD-DOCK 1 0.23 (0.30) 0.56 (0.58)
RP-REMD-DOCK 2 0.00 (0.00) 0.03 (0.33)
RP-REMD-DOCK 3 0.31 (0.34) 0.31 (0.60)
RP-REMD-DOCK 4 0.33 (0.34) 0.34(0.36)
RP-REMD-DOCK 5 0.00 (0.08) 0.39 (0.45)
MD-1 (10 x 20 ns) 0.00 (0.00) 0.00 (0.00)
MD-2 (10 x 20 ns) 0.16 (0.20) 0.20 (0.24)