Sentence examples for modelling and docking from inspiring English sources

The superiority of Cremophor® was attributed to the special arrangement of the surfactant at the oil/water interface, which was confirmed by modelling and docking studies.

This variation was explained by using, for the first time, molecular modelling and docking.

Novel triazoles T1 T7 were proposed by oxazole (AAZ from PDB: 1Y6A)/1,2,3-triazole isosteric replacement, molecular modelling and docking.

Based on our molecular modelling and docking studies on well-known diarylquinoline antitubercular drug R207910, the presence of phenyl, naphthyl and halogen moieties seem critical.

Comparative modelling and docking studies were carried out to understand the structural differences of the binding site that confer this characteristic property.

All the modelling and docking were performed in Discovery Studio Client 4.0 (Accelrys, San Diego, CA).

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.

Developed models and Docking methods provide guidance to design molecules with enhanced activity.

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.

To access whether the structure of probe (1) in DPC is a plausible model for a LPS bound complex we took our NMR structure as a starting model and docked it into the LPS structure from E. coli LPS.