<p>Interaction energy plot for 2 ns MD simulation of SmCL1 with ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B).</p
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>Detailed interaction view of ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B) with SmCL1 g...
<p>Surface view of interaction of ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B) with SmCL1...
<p>Averaged interaction energy of compound <b>12</b> obtained from MD simulation.</p
<p>Binding modes of ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B) into SmCL1 binding site....
<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are pl...
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
(A) PMF curves of the dissociation process between p53DBD and ASPPs, starting from the crystal-struc...
<p>Estimated parameters characterizing the energy landscape of the MUC1(STn)—MGL interaction.</p
<p>Interaction energy of the four runs shown in <a href="http://www.plosone.org/article/info:doi/10....
<p><sup><i>a</i></sup><i>∆G</i> values correspond to the dissociation of the complex with two SlmA d...
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>Estimated parameters characterizing the energy landscape of the MUC1(Tn)—MGL interaction.</p
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>Detailed interaction view of ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B) with SmCL1 g...
<p>Surface view of interaction of ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B) with SmCL1...
<p>Averaged interaction energy of compound <b>12</b> obtained from MD simulation.</p
<p>Binding modes of ZINC lead 22001688 (A) and <i>Simalikalactone-D</i> (B) into SmCL1 binding site....
<p>(A) CRM1-NES-RanGTP—DDX3 interaction energy, (B) RanGTP—DDX3 energy, (C) RMSD, and (D) BSA are pl...
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
(A) PMF curves of the dissociation process between p53DBD and ASPPs, starting from the crystal-struc...
<p>Estimated parameters characterizing the energy landscape of the MUC1(STn)—MGL interaction.</p
<p>Interaction energy of the four runs shown in <a href="http://www.plosone.org/article/info:doi/10....
<p><sup><i>a</i></sup><i>∆G</i> values correspond to the dissociation of the complex with two SlmA d...
The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>Estimated parameters characterizing the energy landscape of the MUC1(Tn)—MGL interaction.</p
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
<p>(A) The RMSD for backbone atoms of the protein. (B) The potential energy of the system. These plo...
Plots show the correlation between interaction energy values (panel A) and the pcaRMSD parameter (pa...
DOI
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