<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are plotted over the course of the 50 ns extended MD simulations.</p
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>The interaction energy is accounting the interaction energy between the kinase and pseudokinase d...
<p>(A) The root-mean-square deviation (RMSD) for C<sub>α</sub> atoms of the protein (B) Potential en...
<p>The potential energy and the RMSD of B16, C2, and C5 hexons in 10-ns MD simulation are shown on r...
<p>Note: Numbers in parenthesis are the corresponding ranks.</p><p>Calculated structural and energet...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>Averaged interaction energy of compound <b>12</b> obtained from MD simulation.</p
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
<p>(a) CCR2 and (b) CCR5 plot shows the variation in potential energy throughout the system for a pe...
<p>Structural fluctuation from MD simulation as described in terms of RMSD as a function of time for...
<p>Structure snapshots (one structure for 2-ns interval) of the first MD simulations respectively fo...
<p>(A) Plot of root mean square deviation (RMSD) of Cα of TPX2-Aurora A (protein) and TPX2/Aurora A ...
<p>Interaction energy plot for 2 ns MD simulation of SmCL1 with ZINC lead 22001688 (A) and <i>Simali...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>All the simulations were performed with CHARMM22* force field.</p><p>Summary of the MD simulation...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>The interaction energy is accounting the interaction energy between the kinase and pseudokinase d...
<p>(A) The root-mean-square deviation (RMSD) for C<sub>α</sub> atoms of the protein (B) Potential en...
<p>The potential energy and the RMSD of B16, C2, and C5 hexons in 10-ns MD simulation are shown on r...
<p>Note: Numbers in parenthesis are the corresponding ranks.</p><p>Calculated structural and energet...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
<p>Averaged interaction energy of compound <b>12</b> obtained from MD simulation.</p
<p>a) Average energy profile at 280 K (5 sets of data were used). The average curve is shown in blac...
<p>(a) CCR2 and (b) CCR5 plot shows the variation in potential energy throughout the system for a pe...
<p>Structural fluctuation from MD simulation as described in terms of RMSD as a function of time for...
<p>Structure snapshots (one structure for 2-ns interval) of the first MD simulations respectively fo...
<p>(A) Plot of root mean square deviation (RMSD) of Cα of TPX2-Aurora A (protein) and TPX2/Aurora A ...
<p>Interaction energy plot for 2 ns MD simulation of SmCL1 with ZINC lead 22001688 (A) and <i>Simali...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>All the simulations were performed with CHARMM22* force field.</p><p>Summary of the MD simulation...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>The interaction energy is accounting the interaction energy between the kinase and pseudokinase d...
<p>(A) The root-mean-square deviation (RMSD) for C<sub>α</sub> atoms of the protein (B) Potential en...
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