<p>Binding energies (kcal/mol) calculated with MMFF force field of drug-tabun-conjugated-AChE complexes.</p
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
Binding affinity (kcal/mol) and nonbonding interactions of donepezil and its designed analogues.</p
We have developed BLEEP (biomolecular Ligand energy evaluation protocol), an atomic level potential ...
<p>Binding energy for the best docking positions for drug-dendrimer Complexes.</p
<p>The free binding energy (ΔG<sub>bind</sub>) and contributions of electrostatic (ΔG<sub>elec</sub>...
<p>Docking scores (kcal/mol) and binding free energies (kcal/mol) for the top-scoring complexes betw...
<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
<p>The absolute values of binding energy applied for Log E<sub>binding</sub>.</p
a: Docking scores of all compounds. Most of the compounds have a range between -5 to -7 kcal/mol bin...
<p>The relative binding energy, Δ<i>W</i><sub>well</sub> is given by the well depth in the PMF and t...
<p>The results of structure – based (3C6K) binding energy calculation on dimer affinity changes unde...
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
International audienceFKBP12 is an important target in the treatment of transplant rejection and is ...
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>Calculated energy components, binding free energy (kcal/mol) of ORO binding to active site of α-H...
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
Binding affinity (kcal/mol) and nonbonding interactions of donepezil and its designed analogues.</p
We have developed BLEEP (biomolecular Ligand energy evaluation protocol), an atomic level potential ...
<p>Binding energy for the best docking positions for drug-dendrimer Complexes.</p
<p>The free binding energy (ΔG<sub>bind</sub>) and contributions of electrostatic (ΔG<sub>elec</sub>...
<p>Docking scores (kcal/mol) and binding free energies (kcal/mol) for the top-scoring complexes betw...
<p>Binding free energies calculated by MM-GBSA method (kcal·mol<sup>−1</sup>).</p
<p>The absolute values of binding energy applied for Log E<sub>binding</sub>.</p
a: Docking scores of all compounds. Most of the compounds have a range between -5 to -7 kcal/mol bin...
<p>The relative binding energy, Δ<i>W</i><sub>well</sub> is given by the well depth in the PMF and t...
<p>The results of structure – based (3C6K) binding energy calculation on dimer affinity changes unde...
The calculated (MMGBSA) binding free energies between ligands and CAT, or multi-domain of PARP1 with...
International audienceFKBP12 is an important target in the treatment of transplant rejection and is ...
<p>*The binding free energies of P-CAB complexes after 100 ns disassociation molecular dynamics.</p
<p>Calculated energy components, binding free energy (kcal/mol) of ORO binding to active site of α-H...
Binding free energies reported by MMGBSA and MMPBSA methods for the MurF-compound complex.</p
Binding affinity (kcal/mol) and nonbonding interactions of donepezil and its designed analogues.</p
We have developed BLEEP (biomolecular Ligand energy evaluation protocol), an atomic level potential ...
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