The calculated (MMGBSA) binding free energies of the ZnF1/DSB for Model 1 to Model 4.</p
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>For all weights p<0.1. Data in brackets is for tDB within 2SD, and the one based on 5-fold cross ...
(a) Per-residue RMSFs for ZnF1 in Model 1 to Model 4. (b) The three-dimensional structure diagram of...
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
Binding energies of identified compounds and talazoparib (reference compounds) as the result of MMGB...
<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
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
Delta total—final estimated binding free energy, Enpolar—nonpolar contribution to the solvation free...
<p>The Distribution of the Predicted Binding Free Energies Based on SPMFEP for Binders and Non-Binde...
MM/GBSA binding free energy of compounds with stimulator interferon genes (STING).</p
<p>The Distributions of the Predicted Binding Free Energies for Binders and Non-Binders of the Abl S...
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>For all weights p<0.1. Data in brackets is for tDB within 2SD, and the one based on 5-fold cross ...
(a) Per-residue RMSFs for ZnF1 in Model 1 to Model 4. (b) The three-dimensional structure diagram of...
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
Binding energies of identified compounds and talazoparib (reference compounds) as the result of MMGB...
<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
<p>Binding free energy for the four systems according to the MM-GB/PBSA methods.</p
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
Delta total—final estimated binding free energy, Enpolar—nonpolar contribution to the solvation free...
<p>The Distribution of the Predicted Binding Free Energies Based on SPMFEP for Binders and Non-Binde...
MM/GBSA binding free energy of compounds with stimulator interferon genes (STING).</p
<p>The Distributions of the Predicted Binding Free Energies for Binders and Non-Binders of the Abl S...
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>For all weights p<0.1. Data in brackets is for tDB within 2SD, and the one based on 5-fold cross ...
(a) Per-residue RMSFs for ZnF1 in Model 1 to Model 4. (b) The three-dimensional structure diagram of...
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