<p>All values are in kcal/mol.</p><p>MM-PBSA Free Energy Components for each models.</p
<p>*Standard errors are indicated in parenthesis.</p><p>ΔG<sub>coul</sub> = Electrostatic energy.</p...
<p>Deprotonation free energies evaluated during the equal-molar VMMS simulations of the model compou...
<p>HLA alleles are</p><p><sup><i>a</i></sup> associated or</p><p><sup><i>b</i></sup> not associated ...
<p>MM-PBSA free energy (kcal·mol<sup>−1</sup>) components for the ATP+eIF4A, RNA+eIF4A and ATP+RNA+C...
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
a<p>The values in parentheses are the calculated standard errors.</p><p>Δ<i>G</i><sub>np</sub> = Δ<i...
<p>All units are given in kcal/mol. The standard state is taken to be 1 M.</p>*<p>: ΔE<sup>ele</sup>...
Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.</p
The MM-GBSA binding free energies (kcal/mol) of three different VDR and CYP24A1 models.</p
<p>The data are averages of two independent 40 ns simulation with the corresponding standard deviati...
<p>Average MM-PBSA free energies (kcal/mol) of flavonoid-CDK6/cyclin D complexes.</p
<p>All energy values are expressed in KJM<sup>-1</sup>.</p><p>*LJ = Lennard Jones Potential</p><p>*C...
<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
<p><b>(PC1, PC2) for PV 3D<sup>pol</sup> in the apo form, (B)</b><b>(PC1, PC2) for PV 3D<sup>pol</su...
Energy profiles of the cMD simulations (top). Energy profiles of the sMD simulations (bottom).</p
<p>*Standard errors are indicated in parenthesis.</p><p>ΔG<sub>coul</sub> = Electrostatic energy.</p...
<p>Deprotonation free energies evaluated during the equal-molar VMMS simulations of the model compou...
<p>HLA alleles are</p><p><sup><i>a</i></sup> associated or</p><p><sup><i>b</i></sup> not associated ...
<p>MM-PBSA free energy (kcal·mol<sup>−1</sup>) components for the ATP+eIF4A, RNA+eIF4A and ATP+RNA+C...
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
a<p>The values in parentheses are the calculated standard errors.</p><p>Δ<i>G</i><sub>np</sub> = Δ<i...
<p>All units are given in kcal/mol. The standard state is taken to be 1 M.</p>*<p>: ΔE<sup>ele</sup>...
Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.</p
The MM-GBSA binding free energies (kcal/mol) of three different VDR and CYP24A1 models.</p
<p>The data are averages of two independent 40 ns simulation with the corresponding standard deviati...
<p>Average MM-PBSA free energies (kcal/mol) of flavonoid-CDK6/cyclin D complexes.</p
<p>All energy values are expressed in KJM<sup>-1</sup>.</p><p>*LJ = Lennard Jones Potential</p><p>*C...
<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
<p><b>(PC1, PC2) for PV 3D<sup>pol</sup> in the apo form, (B)</b><b>(PC1, PC2) for PV 3D<sup>pol</su...
Energy profiles of the cMD simulations (top). Energy profiles of the sMD simulations (bottom).</p
<p>*Standard errors are indicated in parenthesis.</p><p>ΔG<sub>coul</sub> = Electrostatic energy.</p...
<p>Deprotonation free energies evaluated during the equal-molar VMMS simulations of the model compou...
<p>HLA alleles are</p><p><sup><i>a</i></sup> associated or</p><p><sup><i>b</i></sup> not associated ...
DOI
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