Sentence examples for docking calculation from inspiring English sources
After each docking calculation, the RMSD between the lowest energy docked ligand pose and the complex crystal structure ligand pose was evaluated.
Docking calculation shows that the Dengue virus inhibitor compound 10 may bind to the ZIKV MTase.
In this work, docking calculation was applied to investigate the interactions between c RGDfK /c RGDfK -PEG and αvβ3.
The work involved molecular dynamics simulation with explicit water molecules, the molecular docking calculation, and free-energy analysis using the molecular mechanics Poisson Boltzmann surface area method.
Molecular docking calculation predicted the binding of these ligands in active-site cavity of the CAMKIV structure correlating such interactions with a probable inhibition mechanism.
Results from spectral experiments and molecular docking calculation suggest that TPMPyP2 could partially overcome the steric hindrance of TMPyP2, with more favorable DNA-binding mode and lower molecular binding energy (M.B.E).
The structure of AmpC in complex with this compound was determined by X-ray crystallography to 1.94 Å and reveals that the inhibitor interacts with key active-site residues in sites targeted in the docking calculation.
We first selected 23 candidate hAMCase inhibitors from a database of four million compounds using a multistep screening system combining Tripos Topomer Search technology, a docking calculation and two-dimensional molecular similarity analysis.
Starting from the available information about the binding of the purine-based htIIα inhibitors in the ATP binding site we designed a virtual screening campaign combining structure-based and ligand-based pharmacophores with a molecular docking calculation searching for compounds that would contain a monocycle mimetic of the purine moiety.
Ligands-receptor docking calculation was carried out in accordance with the LibDock protocol.
Additionally, Gasteiger charge calculation [17] does not handle electrons, presenting a major flaw in the docking calculation of metalloproteins.
