<p>Note: Numbers in parenthesis are the corresponding ranks.</p><p>Calculated structural and energetic quantities for the top 6 docked structures with rankings after extended MD simulation.</p
<p>All the simulations were performed with CHARMM22* force field.</p><p>Summary of the MD simulation...
<p>Summary table of the average percentage of structures in different structural superclusters forme...
<p>Top ranked structure of Hb-Hp<sub>β</sub> from the best cluster of docking simulation is shown fr...
<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are pl...
<p>Top ranked structure of Hb-Hp from the best cluster of docking simulation is shown from the side ...
<p>HADDOCK structure calculation statistics of the 10 best S100P–RAGEV model structures.</p
<p>Summary of the enzyme structural properties obtained from the analysis of the last 30 ns MD simul...
<p>The potential energy and the RMSD of B16, C2, and C5 hexons in 10-ns MD simulation are shown on r...
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Ensemble of structures from the last 10 ns of MD simulation for Hb (a), Hp (b) and Hp<sub>β</sub>...
Details of the five highest-ranked, by RDOCK score, rigid-body docking poses.</p
<p>Comparison of structural and energy data for selected docking results of the quaternary complex.<...
Docking simulation results of 4 compounds with docking score energy and interaction with amino acids...
<p>Docking scores of the ranked poses for complexes between different components and the c-kit prote...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
<p>All the simulations were performed with CHARMM22* force field.</p><p>Summary of the MD simulation...
<p>Summary table of the average percentage of structures in different structural superclusters forme...
<p>Top ranked structure of Hb-Hp<sub>β</sub> from the best cluster of docking simulation is shown fr...
<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are pl...
<p>Top ranked structure of Hb-Hp from the best cluster of docking simulation is shown from the side ...
<p>HADDOCK structure calculation statistics of the 10 best S100P–RAGEV model structures.</p
<p>Summary of the enzyme structural properties obtained from the analysis of the last 30 ns MD simul...
<p>The potential energy and the RMSD of B16, C2, and C5 hexons in 10-ns MD simulation are shown on r...
A summary of the docking simulations conducted on three specific input structures showing the number...
<p>Ensemble of structures from the last 10 ns of MD simulation for Hb (a), Hp (b) and Hp<sub>β</sub>...
Details of the five highest-ranked, by RDOCK score, rigid-body docking poses.</p
<p>Comparison of structural and energy data for selected docking results of the quaternary complex.<...
Docking simulation results of 4 compounds with docking score energy and interaction with amino acids...
<p>Docking scores of the ranked poses for complexes between different components and the c-kit prote...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
<p>All the simulations were performed with CHARMM22* force field.</p><p>Summary of the MD simulation...
<p>Summary table of the average percentage of structures in different structural superclusters forme...
<p>Top ranked structure of Hb-Hp<sub>β</sub> from the best cluster of docking simulation is shown fr...
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