<p>A) RMSD vs Rosetta energy unit (REU) score for the 10 lowest temperature trajectories of a single FlexiBaL-GP execution (black), 28 X-ray crystal structures (red), and 25 randomly selected NMR models (cyan). B) Superimposition of 3 randomly selected FlexiBaL-GP models (black) and 3 randomly selected NMR models (cyan).</p
<p>The first prediction is the model with the lowest energy. The best prediction is the best model o...
<p>The red point indicates the energy minimised crystal structure loop and the blue point indicates ...
<p>For each amino acid, the median value of over the 20 possible partners is given in units of , al...
<p>RMSD vs Rosetta energy unit (REU) score for the 10 lowest temperature trajectories of a single Fl...
Simulation conducted at T = 1.00, initialized from the native structure, with representative structu...
<p>We used ENCORE to compare 13 previously determined conformational ensembles of human ubiquitin: s...
<p>Enrichment Score, 10 best energy candidates, 100 best energy candidates, number of near-native st...
<p>Energy-vs-RMSD plots of the four benchmark cases for which NGK (red) finds alternative, lower-ene...
<p>The points in the plots represent Rosetta generated protein structure models. In column 1 and 3, ...
<p>(A) Per-residue average backbone RMSF profiles calculated from MD trajectories of the unbound (bl...
<p>(A) Five independent trajectories (colored differently) of the crystal structure over 100 ns each...
<p>The calculated SAXS profiles are the average of all 1,250 conformations in the last 5 ns of hybri...
<p>The 10,000 conformations evaluated for our optimized RosettaDock scoring function are shown in bl...
<p>The rigid body prediction before SDU2 refinement is indicated by a black circle and the SDU2 pred...
<p>A) and C) refinement of shotgun sampling generated ensembles, B) and D) refinement of ReplicaDock...
<p>The first prediction is the model with the lowest energy. The best prediction is the best model o...
<p>The red point indicates the energy minimised crystal structure loop and the blue point indicates ...
<p>For each amino acid, the median value of over the 20 possible partners is given in units of , al...
<p>RMSD vs Rosetta energy unit (REU) score for the 10 lowest temperature trajectories of a single Fl...
Simulation conducted at T = 1.00, initialized from the native structure, with representative structu...
<p>We used ENCORE to compare 13 previously determined conformational ensembles of human ubiquitin: s...
<p>Enrichment Score, 10 best energy candidates, 100 best energy candidates, number of near-native st...
<p>Energy-vs-RMSD plots of the four benchmark cases for which NGK (red) finds alternative, lower-ene...
<p>The points in the plots represent Rosetta generated protein structure models. In column 1 and 3, ...
<p>(A) Per-residue average backbone RMSF profiles calculated from MD trajectories of the unbound (bl...
<p>(A) Five independent trajectories (colored differently) of the crystal structure over 100 ns each...
<p>The calculated SAXS profiles are the average of all 1,250 conformations in the last 5 ns of hybri...
<p>The 10,000 conformations evaluated for our optimized RosettaDock scoring function are shown in bl...
<p>The rigid body prediction before SDU2 refinement is indicated by a black circle and the SDU2 pred...
<p>A) and C) refinement of shotgun sampling generated ensembles, B) and D) refinement of ReplicaDock...
<p>The first prediction is the model with the lowest energy. The best prediction is the best model o...
<p>The red point indicates the energy minimised crystal structure loop and the blue point indicates ...
<p>For each amino acid, the median value of over the 20 possible partners is given in units of , al...
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