Binding affinity values of donepezil, D8, D9, and D10 docked against multiple AChE conformers generated by 25 ns MD simulation.</p
Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major challe...
<p>Energy and affinity values for the best pose of ivermectin and emamectin in docking assays with C...
A new series of structurally rigid donepezil analogues was designed, synthesized and evaluated as po...
Here, binding affinities of D8, D9, D10, and donepezil against multiple AChE conformers from a) prot...
Binding affinity (kcal/mol) and nonbonding interactions of donepezil and its designed analogues.</p
Total number of hydrogen bonds formed a) within the protein and b) between the protein and ligand in...
The time series of the RMSD of backbone atoms (C, Cα, and N) for a) protein and b) ligand for each d...
Here, the stick model of the ligand in blue color represents the starting conformation of the comple...
<p>Docking of molecules to each conformation from simulations was performed for three ensembles per ...
<p>The number of conformations with relevant docking poses was counted in every ensemble, binned, an...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
The structural changes of protein by means of a) solvent accessible surface area (SASA), b) radius o...
Among neurodegenerative disorders, Alzheimer’s disease (AD) is one of the most common disorders show...
<p>Binding affinity of ligand data set on modeled structures of UGT86C4 and UGT94F2.</p
The recognition and association of donepezil with acetylcholinesterase (AChE) has been extensively s...
Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major challe...
<p>Energy and affinity values for the best pose of ivermectin and emamectin in docking assays with C...
A new series of structurally rigid donepezil analogues was designed, synthesized and evaluated as po...
Here, binding affinities of D8, D9, D10, and donepezil against multiple AChE conformers from a) prot...
Binding affinity (kcal/mol) and nonbonding interactions of donepezil and its designed analogues.</p
Total number of hydrogen bonds formed a) within the protein and b) between the protein and ligand in...
The time series of the RMSD of backbone atoms (C, Cα, and N) for a) protein and b) ligand for each d...
Here, the stick model of the ligand in blue color represents the starting conformation of the comple...
<p>Docking of molecules to each conformation from simulations was performed for three ensembles per ...
<p>The number of conformations with relevant docking poses was counted in every ensemble, binned, an...
<p>RMSD value in the last column refers to the average value of ligand during the whole MD simulatio...
The structural changes of protein by means of a) solvent accessible surface area (SASA), b) radius o...
Among neurodegenerative disorders, Alzheimer’s disease (AD) is one of the most common disorders show...
<p>Binding affinity of ligand data set on modeled structures of UGT86C4 and UGT94F2.</p
The recognition and association of donepezil with acetylcholinesterase (AChE) has been extensively s...
Accurate ligand-protein binding affinity prediction, for a set of similar binders, is a major challe...
<p>Energy and affinity values for the best pose of ivermectin and emamectin in docking assays with C...
A new series of structurally rigid donepezil analogues was designed, synthesized and evaluated as po...