<p>Interaction energy and negative CDOCKER energy of compound <b>12</b> obtained from molecular docking simulation.</p
AbstractWe report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the pr...
CDOCKER potential energy of compounds with stimulator interferon genes (STING) under CHARMm36 force ...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
Docking simulation results of 4 compounds with docking score energy and interaction with amino acids...
Docking simulation results of 4 compounds with docking score energy and interaction with amino acids...
<p>Averaged interaction energy of compound <b>12</b> obtained from MD simulation.</p
<p>The minimum pairwise interaction energy (kcal/mol) of 20 amino acids from all-atom MD simulation ...
<p>Binding energy for the best docking positions for drug-dendrimer Complexes.</p
<p>ΔG<sub>binding</sub> energies calculated from docking simulations to CYP2D2 and CYP2D6 models.</p
<p>The interaction energy scores for the derivatives of CPT and hCPT were subtracted from the score ...
<p>Δ<sup>i</sup>G indicates the solvation free energy gain upon formation of the interface and negat...
<p>Interaction energy and interface Accessible Surface Area (ASA) in the minimized complexes emergin...
<p>Interaction energies measured between Fel d 1 monomers during molecular dynamics simulations unde...
<p>Binding affinity scores, energies, molecular interactions as well as H-bond distances of the dock...
We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-li...
AbstractWe report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the pr...
CDOCKER potential energy of compounds with stimulator interferon genes (STING) under CHARMm36 force ...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
Docking simulation results of 4 compounds with docking score energy and interaction with amino acids...
Docking simulation results of 4 compounds with docking score energy and interaction with amino acids...
<p>Averaged interaction energy of compound <b>12</b> obtained from MD simulation.</p
<p>The minimum pairwise interaction energy (kcal/mol) of 20 amino acids from all-atom MD simulation ...
<p>Binding energy for the best docking positions for drug-dendrimer Complexes.</p
<p>ΔG<sub>binding</sub> energies calculated from docking simulations to CYP2D2 and CYP2D6 models.</p
<p>The interaction energy scores for the derivatives of CPT and hCPT were subtracted from the score ...
<p>Δ<sup>i</sup>G indicates the solvation free energy gain upon formation of the interface and negat...
<p>Interaction energy and interface Accessible Surface Area (ASA) in the minimized complexes emergin...
<p>Interaction energies measured between Fel d 1 monomers during molecular dynamics simulations unde...
<p>Binding affinity scores, energies, molecular interactions as well as H-bond distances of the dock...
We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-li...
AbstractWe report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the pr...
CDOCKER potential energy of compounds with stimulator interferon genes (STING) under CHARMm36 force ...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
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