Sentence examples for modeling and docking from inspiring English sources

This is the first report of a new strategy for modeling and docking of carborane containing molecules with the readily available software packages HyperChem, SYBYL and FlexX.

Guided by molecular modeling and docking a series of etoposide analog epipodophyllotoxin N-mustard hybrid compounds wepipodophyllotoxin N-mustardd biologically chybriderized.

In order to unravel the conformational features leading to the experimental observations, GLP-1 and three of its artificially extended analogues have been investigated using molecular dynamics (MD) simulations, molecular modeling, and docking.

Additionally, by using molecular modeling and docking techniques we obtained structural insights into the switchable protein-ligand interaction, illustrating the effect of steric hindrance associated with the borrowing surface design.

In our previous homology modeling and docking analyses, DCoA docked on the modeled CoaE fits snugly in the deep cleft between the core and the CoA domain.

The results of pharmacophore modeling and docking study were demonstrated in Figs. 4, 5 and 6.

In order to discuss structure activity relationships molecular modeling and docking studies were undertaken.

Molecular modeling and docking studies provided an explanation for this correlation at the structural level.

A predicted secondary structure and a 3D structural model were constructed by homology modeling and docking.

A series of bisintercalating DNA binding bisanthrapyrazole compounds containing piperazine linkers were designed by molecular modeling and docking techniques.

Moreover, the key catalytic amino acid residues of KE chimera were investigated via protein modeling and docking simulations.