Calculated binding energies of compounds to UvrA’s ATP binding pockets and allosteric sites.</p
<p>The atoms common to the ATP binding sites of, respectively, 1ayl and 1e2q as found using TIPSA (t...
The binding of small molecule ligands onto proteins is a key step in many cellular processes. Depend...
<p>The atoms common to the ATP binding site of 1ct9 and the APC binding site of 1q19 as found using ...
<p>(A) The energy contributions to the binding of allosteric and substrate ATP molecules to the UMP ...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
<p>ΔG<i><sub>bind</sub></i> = Binding free energy.</p><p>ΔG<i><sub>coul</sub></i> = Electrostati...
Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.</p
Present computational lead (drug)-optimization is lacking in thermodynamic tactics. To examine wheth...
<p>Binding affinity scores, energies, molecular interactions as well as H-bond distances of the dock...
<p>Calculated energy components, binding free energy (kcal/mol) of ORO binding to active site of α-H...
Experimental dissociation constants and calculated binding energies of different protein complexes w...
<p>(A) The six snapshots of the allosteric ATP binding pathway represent the following configuration...
Interaction energies between functionally important residues and the drug molecules in VDR active si...
Binding free energies (kcal/mol) and selected distances (in Å) between the five ligands and the resi...
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
<p>The atoms common to the ATP binding sites of, respectively, 1ayl and 1e2q as found using TIPSA (t...
The binding of small molecule ligands onto proteins is a key step in many cellular processes. Depend...
<p>The atoms common to the ATP binding site of 1ct9 and the APC binding site of 1q19 as found using ...
<p>(A) The energy contributions to the binding of allosteric and substrate ATP molecules to the UMP ...
<p>Calculated non-bonded interaction energies between the inhibitors and important active site resid...
<p>ΔG<i><sub>bind</sub></i> = Binding free energy.</p><p>ΔG<i><sub>coul</sub></i> = Electrostati...
Binding free energy predicted using MM/PBSA calculation for 18, 21 and panduratin A.</p
Present computational lead (drug)-optimization is lacking in thermodynamic tactics. To examine wheth...
<p>Binding affinity scores, energies, molecular interactions as well as H-bond distances of the dock...
<p>Calculated energy components, binding free energy (kcal/mol) of ORO binding to active site of α-H...
Experimental dissociation constants and calculated binding energies of different protein complexes w...
<p>(A) The six snapshots of the allosteric ATP binding pathway represent the following configuration...
Interaction energies between functionally important residues and the drug molecules in VDR active si...
Binding free energies (kcal/mol) and selected distances (in Å) between the five ligands and the resi...
Binding energy calculation of ZINC8856727 with Evasin-1 and non-bonded interaction energies from MM-...
<p>The atoms common to the ATP binding sites of, respectively, 1ayl and 1e2q as found using TIPSA (t...
The binding of small molecule ligands onto proteins is a key step in many cellular processes. Depend...
<p>The atoms common to the ATP binding site of 1ct9 and the APC binding site of 1q19 as found using ...
DOI
Add to ORKG