<p>Top ranked structure of Hb-Hp<sub>β</sub> from the best cluster of docking simulation is shown from the side (a) and top (b) view.</p
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Structure superimposition of modeled (cyan) and crystal (green) structure of Hb-Hp complex (a) as...
<p>Clusters are ranked by size and represented by the lowest interface energy decoy. In column ‘CQ’ ...
<p>Top ranked structure of Hb-Hp from the best cluster of docking simulation is shown from the side ...
<p>Ensemble of structures from the last 10 ns of MD simulation for Hb (a), Hp (b) and Hp<sub>β</sub>...
1<p>score of best-scoring pose of largest cluster;</p>2<p>mean score of largest cluster.</p><p>Compo...
<p>Note: Numbers in parenthesis are the corresponding ranks.</p><p>Calculated structural and energet...
<p>All structures within the top 1% scored are included; four different structures were found (A–D) ...
<p>Clustering was calculated from the inter-frame Cα RMSD of the 310 K replicas. The ranking of the ...
<p>(A) The chemical structure for EV71 3C protein and HF. (B)Top-ranked docking conformation for HF ...
<p>The former panel shows βTrp37 of Hb participating in π-π ring stacking interaction with two neigh...
<p>For <b>A)</b> D3R, <b>B)</b> MOR, <b>C)</b> B1Ar, <b>D)</b> M2R, <b>E)</b> S1P1R and <b>F)</b> bR...
<p>(A) Representative structures of the largest six clusters in the unfolded states. (B) HB map aver...
<p>Compounds that pass the docking filter are highlighted in bold; compounds that do not pass the do...
<p>(A) Projections of MD trajectories of three representative successful docking models. The rationa...
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Structure superimposition of modeled (cyan) and crystal (green) structure of Hb-Hp complex (a) as...
<p>Clusters are ranked by size and represented by the lowest interface energy decoy. In column ‘CQ’ ...
<p>Top ranked structure of Hb-Hp from the best cluster of docking simulation is shown from the side ...
<p>Ensemble of structures from the last 10 ns of MD simulation for Hb (a), Hp (b) and Hp<sub>β</sub>...
1<p>score of best-scoring pose of largest cluster;</p>2<p>mean score of largest cluster.</p><p>Compo...
<p>Note: Numbers in parenthesis are the corresponding ranks.</p><p>Calculated structural and energet...
<p>All structures within the top 1% scored are included; four different structures were found (A–D) ...
<p>Clustering was calculated from the inter-frame Cα RMSD of the 310 K replicas. The ranking of the ...
<p>(A) The chemical structure for EV71 3C protein and HF. (B)Top-ranked docking conformation for HF ...
<p>The former panel shows βTrp37 of Hb participating in π-π ring stacking interaction with two neigh...
<p>For <b>A)</b> D3R, <b>B)</b> MOR, <b>C)</b> B1Ar, <b>D)</b> M2R, <b>E)</b> S1P1R and <b>F)</b> bR...
<p>(A) Representative structures of the largest six clusters in the unfolded states. (B) HB map aver...
<p>Compounds that pass the docking filter are highlighted in bold; compounds that do not pass the do...
<p>(A) Projections of MD trajectories of three representative successful docking models. The rationa...
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Structure superimposition of modeled (cyan) and crystal (green) structure of Hb-Hp complex (a) as...
<p>Clusters are ranked by size and represented by the lowest interface energy decoy. In column ‘CQ’ ...
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